Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /home/scan-user-1/run/14405/Gau-19075.inp -scrdir=/home/scan-user-1/run/14405/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 19076. 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: EM64L-G03RevE.01 11-Sep-2007 22-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2377070.cx1/rwf %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=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=1,11=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=1,11=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; ------------------- cis butadiene TS HF ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 3 B4 2 A3 1 D2 0 C 5 B5 3 A4 2 D3 0 H 2 B6 1 A5 6 D4 0 H 3 B7 2 A6 1 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 9 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 5 B13 3 A12 2 D11 0 H 6 B14 5 A13 3 D12 0 H 6 B15 5 A14 3 D13 0 Variables: B1 1.33985 B2 1.47145 B3 1.33985 B4 2.52498 B5 1.3552 B6 1.08965 B7 1.08965 B8 1.08722 B9 1.08584 B10 1.08584 B11 1.08722 B12 3.11061 B13 1.07 B14 1.07 B15 1.07 A1 127.2785 A2 127.2785 A3 90.21112 A4 91.30834 A5 117.87267 A6 114.84882 A7 122.51333 A8 121.1755 A9 121.1755 A10 122.51333 A11 99.3599 A12 65.14176 A13 120.22695 A14 119.88653 D1 0. D2 47.70425 D3 3.30589 D4 119.71013 D5 180. D6 0. D7 180. D8 180. D9 0. D10 31.68163 D11 126.28919 D12 -118.25153 D13 61.74847 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 2 B6 1 A5 6 D4 0 H 3 B7 2 A6 1 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 5 B12 4 A11 3 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.54894 B2 1.35947 B3 1.53609 B4 1.53849 B5 1.533 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.07 B12 1.07 B13 1.07 B14 1.07 B15 1.07 A1 121.15337 A2 120.25576 A3 109.65284 A4 110.24532 A5 119.41767 A6 119.85717 A7 109.05527 A8 109.2358 A9 110.11935 A10 108.71781 A11 108.99982 A12 109.4979 A13 84.60153 A14 119.55822 D1 6.05142 D2 39.4905 D3 -54.22956 D4 148.23791 D5 -173.25363 D6 87.66309 D7 -152.53557 D8 158.856 D9 -81.16956 D10 -175.12519 D11 65.003 D12 -56.50344 D13 -145.9882 Iteration 1 RMS(Cart)= 0.11624516 RMS(Int)= 0.27048288 Iteration 2 RMS(Cart)= 0.07858323 RMS(Int)= 0.17654370 Iteration 3 RMS(Cart)= 0.05499260 RMS(Int)= 0.10567997 Iteration 4 RMS(Cart)= 0.03132792 RMS(Int)= 0.05646185 Iteration 5 RMS(Cart)= 0.02223619 RMS(Int)= 0.03620097 Iteration 6 RMS(Cart)= 0.00198984 RMS(Int)= 0.03611366 Iteration 7 RMS(Cart)= 0.00031880 RMS(Int)= 0.03610609 Iteration 8 RMS(Cart)= 0.00010938 RMS(Int)= 0.03610409 Iteration 9 RMS(Cart)= 0.00003746 RMS(Int)= 0.03610347 Iteration 10 RMS(Cart)= 0.00001282 RMS(Int)= 0.03610327 Iteration 11 RMS(Cart)= 0.00000438 RMS(Int)= 0.03610320 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.03610318 Iteration 13 RMS(Cart)= 0.00000051 RMS(Int)= 0.03610317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4401 1.3398 1.5489 estimate D2E/DX2 ! ! R2 R(1,9) 1.0508 1.0872 1.07 estimate D2E/DX2 ! ! R3 R(1,10) 1.0779 1.0858 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.4089 1.4715 1.3595 estimate D2E/DX2 ! ! R5 R(2,7) 1.0798 1.0897 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.4344 1.3398 1.5361 estimate D2E/DX2 ! ! R7 R(3,8) 1.0798 1.0897 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.8339 2.129 1.5385 estimate D2E/DX2 ! ! R9 R(4,11) 1.0779 1.0858 1.07 estimate D2E/DX2 ! ! R10 R(4,12) 1.0692 1.0872 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 2.1192 2.0877 2.1473 estimate D2E/DX2 ! ! R12 R(5,6) 1.4508 1.3552 1.533 estimate D2E/DX2 ! ! R13 R(5,12) 2.0621 1.9545 2.1573 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R15 R(5,14) 1.0667 1.07 1.07 estimate D2E/DX2 ! ! R16 R(6,9) 2.116 2.0702 2.1466 estimate D2E/DX2 ! ! R17 R(6,15) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R18 R(6,16) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R19 R(1,6) 1.9024 2.2434 1.5396 estimate D2E/DX2 ! ! A1 A(2,1,9) 122.4716 122.5133 109.0553 estimate D2E/DX2 ! ! A2 A(2,1,10) 115.7429 121.1755 109.2358 estimate D2E/DX2 ! ! A3 A(9,1,10) 114.3851 116.3112 109.6317 estimate D2E/DX2 ! ! A4 A(1,2,3) 126.7139 127.2785 121.1534 estimate D2E/DX2 ! ! A5 A(1,2,7) 117.3999 117.8727 119.4177 estimate D2E/DX2 ! ! A6 A(3,2,7) 115.8859 114.8488 119.4231 estimate D2E/DX2 ! ! A7 A(2,3,4) 126.1538 127.2785 120.2558 estimate D2E/DX2 ! ! A8 A(2,3,8) 116.1586 114.8488 119.8572 estimate D2E/DX2 ! ! A9 A(4,3,8) 117.6862 117.8727 119.8834 estimate D2E/DX2 ! ! A10 A(3,4,5) 99.3544 90.4801 109.6528 estimate D2E/DX2 ! ! A11 A(3,4,11) 115.8696 121.1755 110.1193 estimate D2E/DX2 ! ! A12 A(3,4,12) 121.7366 122.5133 108.7178 estimate D2E/DX2 ! ! A13 A(3,4,14) 87.5941 80.6913 96.3139 estimate D2E/DX2 ! ! A14 A(5,4,11) 111.9594 113.9721 108.5388 estimate D2E/DX2 ! ! A15 A(11,4,12) 115.0266 116.3112 109.5075 estimate D2E/DX2 ! ! A16 A(11,4,14) 92.9644 95.5359 91.5665 estimate D2E/DX2 ! ! A17 A(12,4,14) 116.0216 94.2661 138.1879 estimate D2E/DX2 ! ! A18 A(4,5,6) 113.0738 114.8293 110.2453 estimate D2E/DX2 ! ! A19 A(4,5,13) 95.664 82.4775 108.9998 estimate D2E/DX2 ! ! A20 A(6,5,12) 100.1628 106.1756 97.1867 estimate D2E/DX2 ! ! A21 A(6,5,13) 115.1426 119.8865 110.0505 estimate D2E/DX2 ! ! A22 A(6,5,14) 117.0246 120.2269 108.446 estimate D2E/DX2 ! ! A23 A(12,5,13) 75.6984 60.0883 92.2128 estimate D2E/DX2 ! ! A24 A(12,5,14) 120.4863 102.6134 137.0958 estimate D2E/DX2 ! ! A25 A(13,5,14) 119.9104 119.8865 109.5881 estimate D2E/DX2 ! ! A26 A(5,6,9) 115.5 102.2424 124.6654 estimate D2E/DX2 ! ! A27 A(5,6,15) 102.7444 120.2269 84.6015 estimate D2E/DX2 ! ! A28 A(5,6,16) 131.8007 119.8865 119.5582 estimate D2E/DX2 ! ! A29 A(9,6,15) 56.4336 61.1342 63.4283 estimate D2E/DX2 ! ! A30 A(9,6,16) 111.9908 105.7621 106.3482 estimate D2E/DX2 ! ! A31 A(15,6,16) 109.8011 119.8865 92.2135 estimate D2E/DX2 ! ! A32 A(1,9,6) 63.8126 84.4556 42.5816 estimate D2E/DX2 ! ! A33 A(2,1,6) 98.2256 87.6434 110.6082 estimate D2E/DX2 ! ! A34 A(6,1,9) 86.4737 66.7042 109.3678 estimate D2E/DX2 ! ! A35 A(6,1,10) 113.1592 116.4211 108.9281 estimate D2E/DX2 ! ! A36 A(5,4,12) 86.289 65.8441 110.2985 estimate D2E/DX2 ! ! A37 A(4,5,14) 89.8537 73.1749 109.4979 estimate D2E/DX2 ! ! A38 A(1,6,5) 118.954 111.9643 120.7742 estimate D2E/DX2 ! ! A39 A(1,6,15) 85.5456 80.8032 88.8819 estimate D2E/DX2 ! ! A40 A(1,6,16) 98.4822 77.588 119.4764 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 45.7017 0.0 87.6631 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -134.5376 180.0 -91.4487 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -166.0701 180.0 -152.5356 estimate D2E/DX2 ! ! D4 D(10,1,2,7) 13.6907 0.0 28.3526 estimate D2E/DX2 ! ! D5 D(2,1,9,6) -97.5095 -70.8804 -121.0735 estimate D2E/DX2 ! ! D6 D(10,1,9,6) 113.872 109.1196 119.3703 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 3.3163 0.0 6.0514 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -177.1277 180.0 -173.2536 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -176.4476 180.0 -174.8368 estimate D2E/DX2 ! ! D10 D(7,2,3,8) 3.1085 0.0 5.8581 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 49.0328 61.3174 39.4905 estimate D2E/DX2 ! ! D12 D(2,3,4,11) 169.1042 180.0 158.856 estimate D2E/DX2 ! ! D13 D(2,3,4,12) -42.3859 0.0 -81.1696 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 76.9751 89.1357 64.8521 estimate D2E/DX2 ! ! D15 D(8,3,4,5) -130.5172 -118.6826 -141.2046 estimate D2E/DX2 ! ! D16 D(8,3,4,11) -10.4458 0.0 -21.8391 estimate D2E/DX2 ! ! D17 D(8,3,4,12) 138.0641 180.0 98.1353 estimate D2E/DX2 ! ! D18 D(8,3,4,14) -102.5749 -90.8643 -115.843 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -51.0743 -46.2365 -54.2296 estimate D2E/DX2 ! ! D20 D(3,4,5,13) -171.4942 -165.7549 -175.1252 estimate D2E/DX2 ! ! D21 D(11,4,5,6) -173.9772 -171.0058 -174.5612 estimate D2E/DX2 ! ! D22 D(11,4,5,13) 65.6029 69.4758 64.5431 estimate D2E/DX2 ! ! D23 D(4,5,6,9) -19.5011 -32.1552 -4.2112 estimate D2E/DX2 ! ! D24 D(4,5,6,15) -78.1574 -95.7125 -56.5034 estimate D2E/DX2 ! ! D25 D(4,5,6,16) 149.92 84.2875 -145.9882 estimate D2E/DX2 ! ! D26 D(12,5,6,9) 10.2012 -0.8383 21.0371 estimate D2E/DX2 ! ! D27 D(12,5,6,15) -48.4551 -64.3956 -31.2552 estimate D2E/DX2 ! ! D28 D(12,5,6,16) 179.6223 115.6044 -120.7399 estimate D2E/DX2 ! ! D29 D(13,5,6,9) 89.0676 63.5573 116.0539 estimate D2E/DX2 ! ! D30 D(13,5,6,15) 30.4113 0.0 63.7617 estimate D2E/DX2 ! ! D31 D(13,5,6,16) -101.5113 180.0 -25.7231 estimate D2E/DX2 ! ! D32 D(14,5,6,9) -121.868 -116.4427 -124.0816 estimate D2E/DX2 ! ! D33 D(14,5,6,15) 179.4757 180.0 -176.3738 estimate D2E/DX2 ! ! D34 D(14,5,6,16) 47.5531 0.0 94.1414 estimate D2E/DX2 ! ! D35 D(5,6,9,1) 104.2602 113.5412 91.4349 estimate D2E/DX2 ! ! D36 D(15,6,9,1) -167.0677 -128.5144 153.1558 estimate D2E/DX2 ! ! D37 D(16,6,9,1) -67.2519 -12.69 -122.6815 estimate D2E/DX2 ! ! D38 D(6,1,2,3) -45.3486 -60.2899 -32.6503 estimate D2E/DX2 ! ! D39 D(6,1,2,7) 134.4121 119.7101 148.2379 estimate D2E/DX2 ! ! D40 D(2,1,6,5) 30.9867 52.0893 13.2594 estimate D2E/DX2 ! ! D41 D(2,1,6,15) 133.096 171.0754 96.3013 estimate D2E/DX2 ! ! D42 D(2,1,6,16) -117.5185 -65.3869 -171.7879 estimate D2E/DX2 ! ! D43 D(9,1,6,5) -91.3289 -75.0259 -106.867 estimate D2E/DX2 ! ! D44 D(9,1,6,15) 10.7804 43.9602 -23.8251 estimate D2E/DX2 ! ! D45 D(9,1,6,16) 120.1659 167.4979 68.0857 estimate D2E/DX2 ! ! D46 D(10,1,6,5) 153.6124 176.0124 133.3292 estimate D2E/DX2 ! ! D47 D(10,1,6,15) -104.2783 -65.0015 -143.6289 estimate D2E/DX2 ! ! D48 D(10,1,6,16) 5.1072 58.5363 -51.7181 estimate D2E/DX2 ! ! D49 D(3,4,5,14) 68.4503 69.8415 65.003 estimate D2E/DX2 ! ! D50 D(11,4,5,14) -54.4526 -54.9278 -55.3287 estimate D2E/DX2 ! ! D51 D(12,4,5,6) 70.4957 79.5906 65.4675 estimate D2E/DX2 ! ! D52 D(12,4,5,13) -49.9242 -39.9278 -55.4282 estimate D2E/DX2 ! ! D53 D(12,4,5,14) -169.9797 -164.3314 -175.3 estimate D2E/DX2 ! ! D54 D(4,5,6,1) 13.7984 -3.6765 28.9604 estimate D2E/DX2 ! ! D55 D(13,5,6,1) 122.3672 92.036 149.2255 estimate D2E/DX2 ! ! D56 D(14,5,6,1) -88.5685 -87.964 -90.91 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078815 0.256226 0.052091 2 6 0 0.002449 -0.080539 1.449866 3 6 0 1.171058 -0.144685 2.234213 4 6 0 2.499611 0.179494 1.801351 5 6 0 2.170183 1.805732 1.020430 6 6 0 1.075639 1.768260 0.068846 7 1 0 -0.921549 -0.305626 1.961324 8 1 0 1.040490 -0.462757 3.257839 9 1 0 0.572014 -0.151417 -0.665208 10 1 0 -1.065745 0.480475 -0.318845 11 1 0 3.243634 0.248724 2.578235 12 1 0 2.870180 -0.126113 0.846101 13 1 0 3.143522 1.915143 0.589685 14 1 0 1.963605 2.221900 1.980621 15 1 0 1.528513 1.327493 -0.794595 16 1 0 0.367111 2.511149 -0.232823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440066 0.000000 3 C 2.546482 1.408886 0.000000 4 C 3.116741 2.535148 1.434404 0.000000 5 C 2.897696 2.905426 2.505125 1.833851 0.000000 6 C 1.902443 2.544997 2.890896 2.748353 1.450842 7 H 2.161262 1.079827 2.116453 3.459085 3.860301 8 H 3.470822 2.119525 1.079827 2.159370 3.380569 9 H 1.050842 2.191567 2.960666 3.147863 3.037425 10 H 1.077920 2.141054 3.451408 4.159036 3.744488 11 H 4.173742 3.447740 2.137450 1.077920 2.450169 12 H 3.077857 2.930953 2.194132 1.069214 2.062138 13 H 3.663941 3.819554 3.292109 2.212517 1.070000 14 H 3.428495 3.070677 2.508618 2.119165 1.066694 15 H 2.109026 3.057618 3.386556 2.999977 1.983624 16 H 2.316183 3.111473 3.712957 3.757929 2.306365 6 7 8 9 10 6 C 0.000000 7 H 3.445466 0.000000 8 H 3.892088 2.356955 0.000000 9 H 2.116042 3.025422 3.963167 0.000000 10 H 2.528679 2.416178 4.256592 1.789277 0.000000 11 H 3.647770 4.246955 2.412863 4.221088 5.197839 12 H 2.722710 3.956406 3.045911 2.750683 4.149283 13 H 2.137519 4.830943 4.146829 3.529600 4.538901 14 H 2.156190 3.835736 3.113006 3.817010 4.182949 15 H 1.070000 4.032986 4.457060 1.766015 2.770190 16 H 1.070000 3.795939 4.634898 2.705218 2.486788 11 12 13 14 15 11 H 0.000000 12 H 1.811148 0.000000 13 H 2.596402 2.075377 0.000000 14 H 2.426734 2.760829 1.849596 0.000000 15 H 3.934636 2.570004 2.206766 2.948065 0.000000 16 H 4.614650 3.792701 2.956382 2.744410 1.750852 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.616070 -0.071183 0.358737 2 6 0 0.842949 -1.140229 -0.218509 3 6 0 -0.555723 -1.297373 -0.155404 4 6 0 -1.484006 -0.381908 0.442702 5 6 0 -0.906322 1.176827 -0.331660 6 6 0 0.522976 1.384454 -0.194033 7 1 0 1.379190 -1.904378 -0.761233 8 1 0 -0.955226 -2.191956 -0.609437 9 1 0 1.461781 0.270252 1.340514 10 1 0 2.634446 0.008816 0.014611 11 1 0 -2.526088 -0.570023 0.241230 12 1 0 -1.282751 0.090764 1.380410 13 1 0 -1.518799 1.822935 0.261903 14 1 0 -1.257215 0.833247 -1.278583 15 1 0 0.615454 1.728440 0.814938 16 1 0 1.233549 1.888379 -0.815357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5519219 4.0969152 2.4549603 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6436323803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.586839061 A.U. after 13 cycles Convg = 0.3363D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17639 -11.17421 -11.17162 -11.17107 -11.16522 Alpha occ. eigenvalues -- -11.16017 -1.09786 -1.00170 -0.99063 -0.85165 Alpha occ. eigenvalues -- -0.81115 -0.70751 -0.66806 -0.64784 -0.58486 Alpha occ. eigenvalues -- -0.58039 -0.55306 -0.52199 -0.50783 -0.48439 Alpha occ. eigenvalues -- -0.43734 -0.34466 -0.29008 Alpha virt. eigenvalues -- 0.16848 0.20304 0.25427 0.27562 0.30498 Alpha virt. eigenvalues -- 0.32589 0.34707 0.35966 0.37861 0.39020 Alpha virt. eigenvalues -- 0.39977 0.41634 0.44822 0.46476 0.50249 Alpha virt. eigenvalues -- 0.58343 0.64064 0.84937 0.93371 0.94591 Alpha virt. eigenvalues -- 0.97975 0.99434 1.00584 1.01087 1.06304 Alpha virt. eigenvalues -- 1.07355 1.10957 1.12458 1.14363 1.20700 Alpha virt. eigenvalues -- 1.23191 1.29237 1.30731 1.32693 1.33190 Alpha virt. eigenvalues -- 1.36768 1.38741 1.39822 1.42819 1.43473 Alpha virt. eigenvalues -- 1.45242 1.49108 1.58335 1.59273 1.70348 Alpha virt. eigenvalues -- 1.76835 2.00660 2.05540 2.24299 2.36850 Alpha virt. eigenvalues -- 2.66881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.401997 0.297522 -0.076398 -0.007960 -0.020901 0.210436 2 C 0.297522 5.236595 0.559624 -0.078327 -0.025417 -0.075361 3 C -0.076398 0.559624 5.283136 0.294371 -0.093434 -0.025523 4 C -0.007960 -0.078327 0.294371 5.420377 0.232550 -0.040418 5 C -0.020901 -0.025417 -0.093434 0.232550 5.487566 0.287876 6 C 0.210436 -0.075361 -0.025523 -0.040418 0.287876 5.469087 7 H -0.041659 0.403096 -0.041873 0.001982 0.000198 0.002726 8 H 0.001934 -0.038616 0.405139 -0.041123 0.002106 0.000191 9 H 0.394056 -0.040052 -0.000072 0.000655 0.000209 -0.052549 10 H 0.390186 -0.044541 0.002284 0.000021 0.000428 -0.008313 11 H -0.000014 0.002417 -0.046578 0.395281 -0.012390 0.001308 12 H 0.000301 0.000793 -0.039048 0.386365 -0.066329 -0.005790 13 H 0.002261 0.000184 0.003812 -0.039180 0.395978 -0.050936 14 H 0.000323 0.003737 0.000698 -0.048676 0.370239 -0.046529 15 H -0.049904 0.005427 0.001045 0.000862 -0.086413 0.369845 16 H -0.026046 -0.001132 0.000096 0.001518 -0.018565 0.390632 7 8 9 10 11 12 1 C -0.041659 0.001934 0.394056 0.390186 -0.000014 0.000301 2 C 0.403096 -0.038616 -0.040052 -0.044541 0.002417 0.000793 3 C -0.041873 0.405139 -0.000072 0.002284 -0.046578 -0.039048 4 C 0.001982 -0.041123 0.000655 0.000021 0.395281 0.386365 5 C 0.000198 0.002106 0.000209 0.000428 -0.012390 -0.066329 6 C 0.002726 0.000191 -0.052549 -0.008313 0.001308 -0.005790 7 H 0.462885 -0.001670 0.001048 -0.001783 -0.000033 -0.000037 8 H -0.001670 0.456531 -0.000012 -0.000037 -0.001826 0.001087 9 H 0.001048 -0.000012 0.472279 -0.023828 -0.000028 0.002218 10 H -0.001783 -0.000037 -0.023828 0.469173 0.000000 -0.000036 11 H -0.000033 -0.001826 -0.000028 0.000000 0.466031 -0.021449 12 H -0.000037 0.001087 0.002218 -0.000036 -0.021449 0.493985 13 H 0.000002 -0.000032 0.000009 -0.000013 -0.000191 -0.003466 14 H -0.000071 -0.000067 0.000008 -0.000014 -0.001879 0.005154 15 H -0.000094 -0.000008 -0.004680 0.000856 -0.000087 0.004396 16 H -0.000032 0.000002 0.001521 -0.000551 -0.000007 -0.000076 13 14 15 16 1 C 0.002261 0.000323 -0.049904 -0.026046 2 C 0.000184 0.003737 0.005427 -0.001132 3 C 0.003812 0.000698 0.001045 0.000096 4 C -0.039180 -0.048676 0.000862 0.001518 5 C 0.395978 0.370239 -0.086413 -0.018565 6 C -0.050936 -0.046529 0.369845 0.390632 7 H 0.000002 -0.000071 -0.000094 -0.000032 8 H -0.000032 -0.000067 -0.000008 0.000002 9 H 0.000009 0.000008 -0.004680 0.001521 10 H -0.000013 -0.000014 0.000856 -0.000551 11 H -0.000191 -0.001879 -0.000087 -0.000007 12 H -0.003466 0.005154 0.004396 -0.000076 13 H 0.477023 -0.013859 -0.004872 0.000215 14 H -0.013859 0.489467 0.005131 -0.002360 15 H -0.004872 0.005131 0.591270 -0.030229 16 H 0.000215 -0.002360 -0.030229 0.444657 Mulliken atomic charges: 1 1 C -0.476135 2 C -0.205949 3 C -0.227279 4 C -0.478298 5 C -0.453702 6 C -0.426682 7 H 0.215315 8 H 0.216399 9 H 0.249218 10 H 0.216166 11 H 0.219444 12 H 0.241931 13 H 0.233066 14 H 0.238696 15 H 0.197454 16 H 0.240356 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010751 2 C 0.009366 3 C -0.010880 4 C -0.016923 5 C 0.018061 6 C 0.011127 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): = 573.1287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0137 Y= 0.6116 Z= 0.2321 Tot= 0.6543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5292 YY= -40.5358 ZZ= -40.0939 XY= 0.7770 XZ= -0.5921 YZ= 2.7175 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1904 YY= -1.8162 ZZ= -1.3742 XY= 0.7770 XZ= -0.5921 YZ= 2.7175 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9221 YYY= -2.4866 ZZZ= 1.9742 XYY= -0.0130 XXY= -0.1711 XXZ= -1.4615 XZZ= 0.4670 YZZ= 2.7724 YYZ= -2.8766 XYZ= -1.2763 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.4499 YYYY= -338.4865 ZZZZ= -90.4557 XXXY= 4.6218 XXXZ= -4.4275 YYYX= 3.3091 YYYZ= 12.6083 ZZZX= 1.2544 ZZZY= 4.2594 XXYY= -111.9490 XXZZ= -77.7798 YYZZ= -71.5804 XXYZ= 4.8376 YYXZ= -5.0009 ZZXY= 0.7631 N-N= 2.316436323803D+02 E-N=-1.001300988930D+03 KE= 2.310393895013D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039347611 0.064969702 0.030819777 2 6 0.047633963 -0.034755949 0.054651177 3 6 -0.073105738 -0.030438007 -0.027902145 4 6 -0.020984730 0.051482658 -0.050616210 5 6 0.005072826 -0.031521678 0.073051983 6 6 -0.027335930 -0.064003551 -0.058207019 7 1 0.002612187 0.003194665 -0.000013765 8 1 -0.000918554 0.006492799 -0.001930680 9 1 -0.002316623 -0.034483364 -0.006344376 10 1 0.003303966 0.003261263 -0.001019154 11 1 0.000921227 0.004294003 -0.004976011 12 1 0.004047281 -0.035813578 0.004051988 13 1 0.000868285 0.021334354 -0.000217661 14 1 0.005780167 0.033674473 -0.004553853 15 1 0.006448948 0.024828187 -0.023030216 16 1 0.008625114 0.017484021 0.016236164 ------------------------------------------------------------------- Cartesian Forces: Max 0.073105738 RMS 0.031168084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082502441 RMS 0.011803775 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.03054 0.01701 0.01771 0.01955 0.02553 Eigenvalues --- 0.01617 0.03569 0.04346 0.04627 0.04899 Eigenvalues --- 0.05119 0.05504 0.05895 0.06184 0.06616 Eigenvalues --- 0.07341 0.07791 0.09009 0.09261 0.09512 Eigenvalues --- 0.10120 0.10297 0.12851 0.15400 0.15999 Eigenvalues --- 0.16000 0.17056 0.18942 0.29452 0.30778 Eigenvalues --- 0.33237 0.34187 0.36014 0.36015 0.36246 Eigenvalues --- 0.36247 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.39078 0.427901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.04833 -0.00407 -0.00364 -0.02978 -0.00452 R6 R7 R8 R9 R10 1 0.04013 -0.00452 -0.13520 -0.00364 -0.00516 R11 R12 R13 R14 R15 1 0.01518 0.04442 0.04637 0.00000 -0.00046 R16 R17 R18 R19 A1 1 0.01686 0.00000 0.00000 -0.15811 -0.02574 A2 A3 A4 A5 A6 1 -0.02770 -0.01068 -0.00974 0.00165 0.00808 A7 A8 A9 A10 A11 1 -0.01781 0.01208 0.00573 0.03958 -0.02278 A12 A13 A14 A15 A16 1 -0.02922 0.03165 -0.01099 -0.01271 -0.00833 A17 A18 A19 A20 A21 1 0.09139 -0.00645 0.05441 -0.01755 -0.02218 A22 A23 A24 A25 A26 1 -0.02476 0.06659 0.07283 -0.02158 0.04524 A27 A28 A29 A30 A31 1 -0.07299 0.00191 0.00435 -0.01647 -0.05682 A32 A33 A34 A35 A36 1 -0.08704 0.04639 0.08754 -0.01528 0.09171 A37 A38 A39 A40 D1 1 0.07581 0.01399 0.01970 0.08428 0.18967 D2 D3 D4 D5 D6 1 0.18965 0.06030 0.06028 -0.10991 0.02269 D7 D8 D9 D10 D11 1 0.01155 0.01223 0.01158 0.01226 -0.04734 D12 D13 D14 D15 D16 1 -0.04537 -0.17582 -0.05197 -0.04805 -0.04609 D17 D18 D19 D20 D21 1 -0.17653 -0.05268 -0.01700 -0.01925 -0.00853 D22 D23 D24 D25 D26 1 -0.01078 0.05725 0.08430 0.28354 0.04423 D27 D28 D29 D30 D31 1 0.07128 0.27052 0.10825 0.13530 0.33454 D32 D33 D34 D35 D36 1 -0.01992 0.00714 0.20637 -0.04810 -0.17117 D37 D38 D39 D40 D41 1 -0.23017 0.05939 0.05937 -0.08317 -0.15527 D42 D43 D44 D45 D46 1 -0.21270 -0.06958 -0.14168 -0.19912 -0.09468 D47 D48 D49 D50 D51 1 -0.16678 -0.22422 -0.00908 -0.00061 -0.03155 D52 D53 D54 D55 D56 1 -0.03381 -0.02363 0.06979 0.12079 -0.00738 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04833 0.04833 0.02982 0.03054 2 R2 -0.00407 -0.00407 0.00151 0.01701 3 R3 -0.00364 -0.00364 -0.00037 0.01771 4 R4 -0.02978 -0.02978 -0.00306 0.01955 5 R5 -0.00452 -0.00452 -0.00702 0.02553 6 R6 0.04013 0.04013 0.00301 0.01617 7 R7 -0.00452 -0.00452 0.00819 0.03569 8 R8 -0.13520 -0.13520 -0.01599 0.04346 9 R9 -0.00364 -0.00364 0.01083 0.04627 10 R10 -0.00516 -0.00516 -0.00505 0.04899 11 R11 0.01518 0.01518 -0.00934 0.05119 12 R12 0.04442 0.04442 -0.00115 0.05504 13 R13 0.04637 0.04637 0.00243 0.05895 14 R14 0.00000 0.00000 0.00041 0.06184 15 R15 -0.00046 -0.00046 -0.00583 0.06616 16 R16 0.01686 0.01686 -0.00453 0.07341 17 R17 0.00000 0.00000 0.00613 0.07791 18 R18 0.00000 0.00000 -0.01394 0.09009 19 R19 -0.15811 -0.15811 0.00515 0.09261 20 A1 -0.02574 -0.02574 0.01586 0.09512 21 A2 -0.02770 -0.02770 0.00268 0.10120 22 A3 -0.01068 -0.01068 -0.00357 0.10297 23 A4 -0.00974 -0.00974 -0.00767 0.12851 24 A5 0.00165 0.00165 -0.00352 0.15400 25 A6 0.00808 0.00808 0.00078 0.15999 26 A7 -0.01781 -0.01781 -0.00028 0.16000 27 A8 0.01208 0.01208 0.01813 0.17056 28 A9 0.00573 0.00573 -0.00258 0.18942 29 A10 0.03958 0.03958 -0.00125 0.29452 30 A11 -0.02278 -0.02278 -0.00143 0.30778 31 A12 -0.02922 -0.02922 0.01419 0.33237 32 A13 0.03165 0.03165 0.01719 0.34187 33 A14 -0.01099 -0.01099 -0.00223 0.36014 34 A15 -0.01271 -0.01271 0.00026 0.36015 35 A16 -0.00833 -0.00833 -0.00158 0.36246 36 A17 0.09139 0.09139 0.00024 0.36247 37 A18 -0.00645 -0.00645 0.00023 0.37196 38 A19 0.05441 0.05441 0.00098 0.37230 39 A20 -0.01755 -0.01755 0.00553 0.37230 40 A21 -0.02218 -0.02218 0.00153 0.37230 41 A22 -0.02476 -0.02476 0.00546 0.39078 42 A23 0.06659 0.06659 -0.03987 0.42790 43 A24 0.07283 0.07283 0.000001000.00000 44 A25 -0.02158 -0.02158 0.000001000.00000 45 A26 0.04524 0.04524 0.000001000.00000 46 A27 -0.07299 -0.07299 0.000001000.00000 47 A28 0.00191 0.00191 0.000001000.00000 48 A29 0.00435 0.00435 0.000001000.00000 49 A30 -0.01647 -0.01647 0.000001000.00000 50 A31 -0.05682 -0.05682 0.000001000.00000 51 A32 -0.08704 -0.08704 0.000001000.00000 52 A33 0.04639 0.04639 0.000001000.00000 53 A34 0.08754 0.08754 0.000001000.00000 54 A35 -0.01528 -0.01528 0.000001000.00000 55 A36 0.09171 0.09171 0.000001000.00000 56 A37 0.07581 0.07581 0.000001000.00000 57 A38 0.01399 0.01399 0.000001000.00000 58 A39 0.01970 0.01970 0.000001000.00000 59 A40 0.08428 0.08428 0.000001000.00000 60 D1 0.18967 0.18967 0.000001000.00000 61 D2 0.18965 0.18965 0.000001000.00000 62 D3 0.06030 0.06030 0.000001000.00000 63 D4 0.06028 0.06028 0.000001000.00000 64 D5 -0.10991 -0.10991 0.000001000.00000 65 D6 0.02269 0.02269 0.000001000.00000 66 D7 0.01155 0.01155 0.000001000.00000 67 D8 0.01223 0.01223 0.000001000.00000 68 D9 0.01158 0.01158 0.000001000.00000 69 D10 0.01226 0.01226 0.000001000.00000 70 D11 -0.04734 -0.04734 0.000001000.00000 71 D12 -0.04537 -0.04537 0.000001000.00000 72 D13 -0.17582 -0.17582 0.000001000.00000 73 D14 -0.05197 -0.05197 0.000001000.00000 74 D15 -0.04805 -0.04805 0.000001000.00000 75 D16 -0.04609 -0.04609 0.000001000.00000 76 D17 -0.17653 -0.17653 0.000001000.00000 77 D18 -0.05268 -0.05268 0.000001000.00000 78 D19 -0.01700 -0.01700 0.000001000.00000 79 D20 -0.01925 -0.01925 0.000001000.00000 80 D21 -0.00853 -0.00853 0.000001000.00000 81 D22 -0.01078 -0.01078 0.000001000.00000 82 D23 0.05725 0.05725 0.000001000.00000 83 D24 0.08430 0.08430 0.000001000.00000 84 D25 0.28354 0.28354 0.000001000.00000 85 D26 0.04423 0.04423 0.000001000.00000 86 D27 0.07128 0.07128 0.000001000.00000 87 D28 0.27052 0.27052 0.000001000.00000 88 D29 0.10825 0.10825 0.000001000.00000 89 D30 0.13530 0.13530 0.000001000.00000 90 D31 0.33454 0.33454 0.000001000.00000 91 D32 -0.01992 -0.01992 0.000001000.00000 92 D33 0.00714 0.00714 0.000001000.00000 93 D34 0.20637 0.20637 0.000001000.00000 94 D35 -0.04810 -0.04810 0.000001000.00000 95 D36 -0.17117 -0.17117 0.000001000.00000 96 D37 -0.23017 -0.23017 0.000001000.00000 97 D38 0.05939 0.05939 0.000001000.00000 98 D39 0.05937 0.05937 0.000001000.00000 99 D40 -0.08317 -0.08317 0.000001000.00000 100 D41 -0.15527 -0.15527 0.000001000.00000 101 D42 -0.21270 -0.21270 0.000001000.00000 102 D43 -0.06958 -0.06958 0.000001000.00000 103 D44 -0.14168 -0.14168 0.000001000.00000 104 D45 -0.19912 -0.19912 0.000001000.00000 105 D46 -0.09468 -0.09468 0.000001000.00000 106 D47 -0.16678 -0.16678 0.000001000.00000 107 D48 -0.22422 -0.22422 0.000001000.00000 108 D49 -0.00908 -0.00908 0.000001000.00000 109 D50 -0.00061 -0.00061 0.000001000.00000 110 D51 -0.03155 -0.03155 0.000001000.00000 111 D52 -0.03381 -0.03381 0.000001000.00000 112 D53 -0.02363 -0.02363 0.000001000.00000 113 D54 0.06979 0.06979 0.000001000.00000 114 D55 0.12079 0.12079 0.000001000.00000 115 D56 -0.00738 -0.00738 0.000001000.00000 RFO step: Lambda0=4.877639358D-02 Lambda=-2.24464209D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.176 Iteration 1 RMS(Cart)= 0.01848140 RMS(Int)= 0.00052745 Iteration 2 RMS(Cart)= 0.00042933 RMS(Int)= 0.00022134 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00022134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72133 0.01305 0.00000 -0.01139 -0.01139 2.70994 R2 1.98580 0.01694 0.00000 0.00482 0.00510 1.99090 R3 2.03697 -0.00200 0.00000 0.00060 0.00060 2.03757 R4 2.66241 -0.08250 0.00000 -0.00737 -0.00751 2.65490 R5 2.04058 -0.00291 0.00000 0.00064 0.00064 2.04122 R6 2.71063 0.01722 0.00000 -0.00835 -0.00852 2.70211 R7 2.04058 -0.00363 0.00000 0.00047 0.00047 2.04105 R8 3.46548 -0.01901 0.00000 0.02892 0.02895 3.49443 R9 2.03697 -0.00267 0.00000 0.00044 0.00044 2.03742 R10 2.02052 0.00334 0.00000 0.00183 0.00183 2.02235 R11 4.00464 0.00792 0.00000 0.00496 0.00497 4.00961 R12 2.74169 0.01452 0.00000 -0.00930 -0.00917 2.73252 R13 3.89688 0.00574 0.00000 -0.00339 -0.00343 3.89345 R14 2.02201 0.00306 0.00000 0.00068 0.00068 2.02269 R15 2.01576 -0.00047 0.00000 0.00030 0.00031 2.01607 R16 3.99874 -0.00075 0.00000 -0.00403 -0.00411 3.99462 R17 2.02201 0.01109 0.00000 0.00247 0.00247 2.02448 R18 2.02201 0.00185 0.00000 0.00041 0.00041 2.02242 R19 3.59510 -0.01910 0.00000 0.03318 0.03324 3.62833 A1 2.13753 -0.00387 0.00000 0.00433 0.00428 2.14182 A2 2.02009 -0.00470 0.00000 0.00579 0.00566 2.02576 A3 1.99640 0.00014 0.00000 0.00085 0.00077 1.99717 A4 2.21157 -0.00536 0.00000 -0.00220 -0.00223 2.20934 A5 2.04901 0.00352 0.00000 0.00242 0.00242 2.05144 A6 2.02259 0.00183 0.00000 -0.00026 -0.00026 2.02233 A7 2.20180 -0.00401 0.00000 0.00034 0.00012 2.20192 A8 2.02735 0.00142 0.00000 -0.00141 -0.00132 2.02603 A9 2.05401 0.00255 0.00000 0.00100 0.00109 2.05511 A10 1.73406 0.01748 0.00000 -0.00254 -0.00247 1.73159 A11 2.02231 -0.00567 0.00000 0.00395 0.00393 2.02624 A12 2.12470 0.00014 0.00000 0.00762 0.00742 2.13213 A13 1.52880 0.01509 0.00000 -0.00155 -0.00146 1.52734 A14 1.95406 -0.01106 0.00000 -0.00176 -0.00178 1.95228 A15 2.00759 -0.00397 0.00000 -0.00053 -0.00061 2.00699 A16 1.62254 -0.00910 0.00000 -0.00065 -0.00065 1.62189 A17 2.02496 0.01007 0.00000 -0.01733 -0.01731 2.00765 A18 1.97351 -0.01746 0.00000 -0.00290 -0.00268 1.97083 A19 1.66965 0.01185 0.00000 -0.01056 -0.01067 1.65899 A20 1.74817 -0.01765 0.00000 -0.00179 -0.00158 1.74660 A21 2.00962 -0.00333 0.00000 0.00306 0.00296 2.01258 A22 2.04246 0.00237 0.00000 0.00936 0.00923 2.05169 A23 1.32119 0.01097 0.00000 -0.01213 -0.01217 1.30901 A24 2.10288 0.01451 0.00000 -0.01171 -0.01176 2.09112 A25 2.09283 -0.00392 0.00000 0.00118 0.00102 2.09385 A26 2.01586 -0.00682 0.00000 -0.01449 -0.01483 2.00102 A27 1.79323 0.00454 0.00000 0.03213 0.03239 1.82561 A28 2.30036 -0.01215 0.00000 -0.01143 -0.01276 2.28759 A29 0.98495 0.00818 0.00000 0.00983 0.01057 0.99552 A30 1.95461 0.01826 0.00000 0.01466 0.01362 1.96823 A31 1.91639 -0.00041 0.00000 0.01419 0.01414 1.93053 A32 1.11374 -0.00984 0.00000 0.01836 0.01838 1.13212 A33 1.71436 0.01823 0.00000 -0.00063 -0.00051 1.71386 A34 1.50925 0.00469 0.00000 -0.01963 -0.01963 1.48962 A35 1.97500 -0.00813 0.00000 -0.00075 -0.00082 1.97418 A36 1.50603 0.01141 0.00000 -0.01617 -0.01612 1.48991 A37 1.56824 0.01409 0.00000 -0.01157 -0.01154 1.55670 A38 2.07614 -0.00994 0.00000 -0.00936 -0.00973 2.06641 A39 1.49305 0.01260 0.00000 0.00528 0.00520 1.49825 A40 1.71884 0.01485 0.00000 -0.01913 -0.01969 1.69915 D1 0.79765 0.01596 0.00000 -0.03626 -0.03631 0.76133 D2 -2.34812 0.01196 0.00000 -0.04656 -0.04662 -2.39474 D3 -2.89847 -0.00059 0.00000 -0.01440 -0.01441 -2.91288 D4 0.23895 -0.00459 0.00000 -0.02470 -0.02472 0.21423 D5 -1.70186 -0.02450 0.00000 0.01309 0.01304 -1.68882 D6 1.98744 -0.00678 0.00000 -0.00991 -0.00992 1.97752 D7 0.05788 0.00245 0.00000 -0.00362 -0.00372 0.05416 D8 -3.09146 -0.00245 0.00000 -0.01358 -0.01363 -3.10509 D9 -3.07959 0.00639 0.00000 0.00653 0.00642 -3.07317 D10 0.05425 0.00149 0.00000 -0.00342 -0.00348 0.05077 D11 0.85578 0.00513 0.00000 0.01354 0.01355 0.86933 D12 2.95142 0.00057 0.00000 0.01161 0.01163 2.96306 D13 -0.73977 -0.01936 0.00000 0.03298 0.03301 -0.70676 D14 1.34347 0.00326 0.00000 0.01318 0.01316 1.35663 D15 -2.27796 0.01010 0.00000 0.02364 0.02361 -2.25435 D16 -0.18231 0.00554 0.00000 0.02171 0.02169 -0.16062 D17 2.40967 -0.01439 0.00000 0.04308 0.04307 2.45274 D18 -1.79027 0.00823 0.00000 0.02327 0.02322 -1.76705 D19 -0.89142 -0.00721 0.00000 -0.00313 -0.00308 -0.89450 D20 -2.99314 -0.00356 0.00000 0.00026 0.00032 -2.99282 D21 -3.03648 -0.00577 0.00000 -0.00546 -0.00543 -3.04191 D22 1.14499 -0.00212 0.00000 -0.00207 -0.00203 1.14296 D23 -0.34036 0.00455 0.00000 -0.00696 -0.00702 -0.34738 D24 -1.36410 -0.00660 0.00000 -0.03174 -0.03155 -1.39566 D25 2.61660 0.00118 0.00000 -0.08891 -0.08864 2.52795 D26 0.17805 0.00228 0.00000 -0.00631 -0.00642 0.17162 D27 -0.84570 -0.00887 0.00000 -0.03110 -0.03095 -0.87666 D28 3.13500 -0.00108 0.00000 -0.08826 -0.08805 3.04695 D29 1.55452 0.00633 0.00000 -0.02027 -0.02037 1.53416 D30 0.53078 -0.00482 0.00000 -0.04505 -0.04490 0.48588 D31 -1.77171 0.00296 0.00000 -0.10222 -0.10199 -1.87370 D32 -2.12700 -0.00360 0.00000 0.00414 0.00404 -2.12295 D33 3.13244 -0.01475 0.00000 -0.02064 -0.02049 3.11195 D34 0.82996 -0.00697 0.00000 -0.07780 -0.07758 0.75238 D35 1.81968 -0.00831 0.00000 0.00560 0.00545 1.82514 D36 -2.91588 0.00621 0.00000 0.06191 0.06161 -2.85427 D37 -1.17377 -0.00289 0.00000 0.07349 0.07415 -1.09962 D38 -0.79148 -0.00070 0.00000 -0.01307 -0.01314 -0.80463 D39 2.34593 -0.00470 0.00000 -0.02337 -0.02345 2.32248 D40 0.54082 -0.00867 0.00000 0.01499 0.01514 0.55596 D41 2.32296 0.00305 0.00000 0.05427 0.05443 2.37739 D42 -2.05108 0.00384 0.00000 0.06989 0.06992 -1.98116 D43 -1.59399 -0.00572 0.00000 0.01322 0.01328 -1.58071 D44 0.18815 0.00600 0.00000 0.05250 0.05257 0.24072 D45 2.09729 0.00679 0.00000 0.06811 0.06806 2.16535 D46 2.68104 -0.00688 0.00000 0.02109 0.02113 2.70217 D47 -1.82000 0.00484 0.00000 0.06036 0.06041 -1.75959 D48 0.08914 0.00563 0.00000 0.07598 0.07591 0.16505 D49 1.19468 -0.00186 0.00000 0.00095 0.00097 1.19565 D50 -0.95038 -0.00042 0.00000 -0.00138 -0.00138 -0.95176 D51 1.23038 -0.00487 0.00000 0.00205 0.00203 1.23242 D52 -0.87134 -0.00122 0.00000 0.00544 0.00544 -0.86590 D53 -2.96671 0.00048 0.00000 0.00613 0.00609 -2.96062 D54 0.24083 0.00824 0.00000 -0.00983 -0.00998 0.23085 D55 2.13571 0.01002 0.00000 -0.02314 -0.02333 2.11238 D56 -1.54581 0.00009 0.00000 0.00127 0.00108 -1.54473 Item Value Threshold Converged? Maximum Force 0.082502 0.000450 NO RMS Force 0.011804 0.000300 NO Maximum Displacement 0.100204 0.001800 NO RMS Displacement 0.018540 0.001200 NO Predicted change in Energy= 1.648064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069818 0.239978 0.052978 2 6 0 0.002786 -0.080593 1.448840 3 6 0 1.165731 -0.140841 2.234781 4 6 0 2.493262 0.167711 1.802281 5 6 0 2.173589 1.809326 1.013390 6 6 0 1.083137 1.775258 0.064370 7 1 0 -0.924647 -0.286570 1.962844 8 1 0 1.027966 -0.434513 3.264996 9 1 0 0.602188 -0.152576 -0.657133 10 1 0 -1.053619 0.452347 -0.333842 11 1 0 3.241017 0.233104 2.576235 12 1 0 2.861764 -0.125015 0.841134 13 1 0 3.150337 1.899904 0.585103 14 1 0 1.975039 2.217663 1.978806 15 1 0 1.512717 1.362151 -0.825857 16 1 0 0.340452 2.506127 -0.179797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434039 0.000000 3 C 2.536112 1.404911 0.000000 4 C 3.103976 2.527657 1.429895 0.000000 5 C 2.901399 2.910979 2.512115 1.849173 0.000000 6 C 1.920031 2.555014 2.896366 2.755540 1.445989 7 H 2.157677 1.080165 2.113023 3.451703 3.859185 8 H 3.460799 2.115344 1.080077 2.156224 3.378905 9 H 1.053541 2.190795 2.946333 3.118888 3.018113 10 H 1.078237 2.139620 3.446043 4.150230 3.751173 11 H 4.162752 3.443192 2.136174 1.078155 2.462999 12 H 3.057546 2.923190 2.195229 1.070180 2.060324 13 H 3.661682 3.817786 3.290097 2.216701 1.070361 14 H 3.435330 3.074513 2.506600 2.121797 1.066860 15 H 2.129798 3.087984 3.427373 3.048814 2.004880 16 H 2.314722 3.075321 3.676643 3.745853 2.295564 6 7 8 9 10 6 C 0.000000 7 H 3.447685 0.000000 8 H 3.889748 2.351634 0.000000 9 H 2.113864 3.035367 3.955233 0.000000 10 H 2.544482 2.416071 4.251019 1.792246 0.000000 11 H 3.652965 4.242531 2.411991 4.191281 5.192352 12 H 2.716232 3.952371 3.055112 2.711318 4.128455 13 H 2.135420 4.825385 4.139540 3.499841 4.540168 14 H 2.157841 3.831399 3.096009 3.801437 4.199697 15 H 1.071308 4.054118 4.494226 1.775367 2.766930 16 H 1.070218 3.740393 4.581118 2.713864 2.487001 11 12 13 14 15 11 H 0.000000 12 H 1.811810 0.000000 13 H 2.598279 2.061340 0.000000 14 H 2.428600 2.751131 1.850596 0.000000 15 H 3.979447 2.609684 2.227506 2.968463 0.000000 16 H 4.601698 3.784471 2.974564 2.722986 1.760760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610491 -0.065238 0.368178 2 6 0 0.853513 -1.131752 -0.220039 3 6 0 -0.539797 -1.301719 -0.160258 4 6 0 -1.473655 -0.406211 0.448491 5 6 0 -0.917277 1.176054 -0.330177 6 6 0 0.505195 1.399307 -0.197461 7 1 0 1.396078 -1.880149 -0.778862 8 1 0 -0.930824 -2.188938 -0.636185 9 1 0 1.431854 0.288901 1.344202 10 1 0 2.633864 0.025894 0.041072 11 1 0 -2.515683 -0.604115 0.255026 12 1 0 -1.271310 0.081727 1.379221 13 1 0 -1.537463 1.802891 0.276550 14 1 0 -1.275593 0.821714 -1.270519 15 1 0 0.627872 1.774711 0.798392 16 1 0 1.210383 1.854723 -0.861294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5209007 4.1091015 2.4570593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6004111051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.586057220 A.U. after 12 cycles Convg = 0.6556D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039458251 0.061420073 0.026125446 2 6 0.043653434 -0.033458918 0.052712854 3 6 -0.068932755 -0.030703649 -0.024750067 4 6 -0.018678380 0.048932938 -0.049157095 5 6 0.005344985 -0.031965142 0.068190074 6 6 -0.029082358 -0.058446615 -0.054577363 7 1 0.002648260 0.003422887 -0.000589669 8 1 -0.000282426 0.006330096 -0.002202186 9 1 -0.002953696 -0.033907660 -0.004637420 10 1 0.003676986 0.003438703 -0.000956285 11 1 0.000691110 0.004277317 -0.005014835 12 1 0.003097872 -0.035795587 0.004782148 13 1 0.000902810 0.020971958 0.000209210 14 1 0.005437548 0.033614196 -0.005428540 15 1 0.005900137 0.025592618 -0.019582221 16 1 0.009118221 0.016276785 0.014875949 ------------------------------------------------------------------- Cartesian Forces: Max 0.068932755 RMS 0.029623820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077345247 RMS 0.011181538 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- 0.00070 0.01604 0.01713 0.01771 0.01974 Eigenvalues --- 0.02639 0.03593 0.04470 0.04603 0.04852 Eigenvalues --- 0.05161 0.05505 0.05857 0.06167 0.06671 Eigenvalues --- 0.07330 0.07828 0.09013 0.09246 0.09610 Eigenvalues --- 0.10101 0.10253 0.12472 0.15218 0.15997 Eigenvalues --- 0.15999 0.17014 0.18915 0.29584 0.30882 Eigenvalues --- 0.33290 0.34226 0.36014 0.36015 0.36246 Eigenvalues --- 0.36247 0.37193 0.37224 0.37230 0.37230 Eigenvalues --- 0.38849 0.428331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.04829 -0.00556 -0.00366 -0.02989 -0.00454 R6 R7 R8 R9 R10 1 0.04084 -0.00455 -0.13564 -0.00366 -0.00534 R11 R12 R13 R14 R15 1 0.01539 0.04420 0.04694 0.00002 -0.00055 R16 R17 R18 R19 A1 1 0.01743 0.00008 0.00001 -0.15854 -0.02426 A2 A3 A4 A5 A6 1 -0.02708 -0.01006 -0.00922 0.00141 0.00781 A7 A8 A9 A10 A11 1 -0.01649 0.01140 0.00509 0.03931 -0.02275 A12 A13 A14 A15 A16 1 -0.02710 0.03122 -0.01088 -0.01199 -0.00856 A17 A18 A19 A20 A21 1 0.09156 -0.00726 0.05494 -0.01892 -0.02185 A22 A23 A24 A25 A26 1 -0.02342 0.06688 0.07343 -0.01984 0.04677 A27 A28 A29 A30 A31 1 -0.07332 0.00999 0.00049 -0.01128 -0.05616 A32 A33 A34 A35 A36 1 -0.08729 0.04627 0.08732 -0.01515 0.09141 A37 A38 A39 A40 D1 1 0.07565 0.01566 0.02057 0.08549 0.19072 D2 D3 D4 D5 D6 1 0.19032 0.06030 0.05990 -0.11078 0.02233 D7 D8 D9 D10 D11 1 0.01199 0.01201 0.01242 0.01244 -0.04765 D12 D13 D14 D15 D16 1 -0.04558 -0.17696 -0.05189 -0.04772 -0.04566 D17 D18 D19 D20 D21 1 -0.17703 -0.05196 -0.01776 -0.02003 -0.00917 D22 D23 D24 D25 D26 1 -0.01144 0.05724 0.08283 0.28250 0.04470 D27 D28 D29 D30 D31 1 0.07029 0.26995 0.10866 0.13425 0.33392 D32 D33 D34 D35 D36 1 -0.02021 0.00538 0.20504 -0.04733 -0.16984 D37 D38 D39 D40 D41 1 -0.23224 0.05993 0.05953 -0.08434 -0.15573 D42 D43 D44 D45 D46 1 -0.21264 -0.06999 -0.14138 -0.19830 -0.09513 D47 D48 D49 D50 D51 1 -0.16652 -0.22343 -0.00913 -0.00054 -0.03215 D52 D53 D54 D55 D56 1 -0.03442 -0.02352 0.07076 0.12218 -0.00669 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04829 0.04829 0.02945 0.00070 2 R2 -0.00556 -0.00556 0.00234 0.01604 3 R3 -0.00366 -0.00366 0.00058 0.01713 4 R4 -0.02989 -0.02989 -0.00028 0.01771 5 R5 -0.00454 -0.00454 -0.00182 0.01974 6 R6 0.04084 0.04084 -0.00488 0.02639 7 R7 -0.00455 -0.00455 -0.00454 0.03593 8 R8 -0.13564 -0.13564 -0.00976 0.04470 9 R9 -0.00366 -0.00366 0.01368 0.04603 10 R10 -0.00534 -0.00534 0.00568 0.04852 11 R11 0.01539 0.01539 -0.01035 0.05161 12 R12 0.04420 0.04420 -0.00059 0.05505 13 R13 0.04694 0.04694 0.00227 0.05857 14 R14 0.00002 0.00002 -0.00041 0.06167 15 R15 -0.00055 -0.00055 -0.00498 0.06671 16 R16 0.01743 0.01743 -0.00355 0.07330 17 R17 0.00008 0.00008 0.00614 0.07828 18 R18 0.00001 0.00001 -0.00576 0.09013 19 R19 -0.15854 -0.15854 -0.00775 0.09246 20 A1 -0.02426 -0.02426 -0.02067 0.09610 21 A2 -0.02708 -0.02708 -0.00323 0.10101 22 A3 -0.01006 -0.01006 0.00393 0.10253 23 A4 -0.00922 -0.00922 -0.00636 0.12472 24 A5 0.00141 0.00141 -0.00434 0.15218 25 A6 0.00781 0.00781 -0.00039 0.15997 26 A7 -0.01649 -0.01649 0.00023 0.15999 27 A8 0.01140 0.01140 0.01714 0.17014 28 A9 0.00509 0.00509 -0.00265 0.18915 29 A10 0.03931 0.03931 -0.00155 0.29584 30 A11 -0.02275 -0.02275 -0.00177 0.30882 31 A12 -0.02710 -0.02710 0.01301 0.33290 32 A13 0.03122 0.03122 0.01587 0.34226 33 A14 -0.01088 -0.01088 -0.00238 0.36014 34 A15 -0.01199 -0.01199 -0.00034 0.36015 35 A16 -0.00856 -0.00856 -0.00172 0.36246 36 A17 0.09156 0.09156 -0.00033 0.36247 37 A18 -0.00726 -0.00726 0.00104 0.37193 38 A19 0.05494 0.05494 0.00469 0.37224 39 A20 -0.01892 -0.01892 0.00000 0.37230 40 A21 -0.02185 -0.02185 0.00067 0.37230 41 A22 -0.02342 -0.02342 0.00557 0.38849 42 A23 0.06688 0.06688 -0.03775 0.42833 43 A24 0.07343 0.07343 0.000001000.00000 44 A25 -0.01984 -0.01984 0.000001000.00000 45 A26 0.04677 0.04677 0.000001000.00000 46 A27 -0.07332 -0.07332 0.000001000.00000 47 A28 0.00999 0.00999 0.000001000.00000 48 A29 0.00049 0.00049 0.000001000.00000 49 A30 -0.01128 -0.01128 0.000001000.00000 50 A31 -0.05616 -0.05616 0.000001000.00000 51 A32 -0.08729 -0.08729 0.000001000.00000 52 A33 0.04627 0.04627 0.000001000.00000 53 A34 0.08732 0.08732 0.000001000.00000 54 A35 -0.01515 -0.01515 0.000001000.00000 55 A36 0.09141 0.09141 0.000001000.00000 56 A37 0.07565 0.07565 0.000001000.00000 57 A38 0.01566 0.01566 0.000001000.00000 58 A39 0.02057 0.02057 0.000001000.00000 59 A40 0.08549 0.08549 0.000001000.00000 60 D1 0.19072 0.19072 0.000001000.00000 61 D2 0.19032 0.19032 0.000001000.00000 62 D3 0.06030 0.06030 0.000001000.00000 63 D4 0.05990 0.05990 0.000001000.00000 64 D5 -0.11078 -0.11078 0.000001000.00000 65 D6 0.02233 0.02233 0.000001000.00000 66 D7 0.01199 0.01199 0.000001000.00000 67 D8 0.01201 0.01201 0.000001000.00000 68 D9 0.01242 0.01242 0.000001000.00000 69 D10 0.01244 0.01244 0.000001000.00000 70 D11 -0.04765 -0.04765 0.000001000.00000 71 D12 -0.04558 -0.04558 0.000001000.00000 72 D13 -0.17696 -0.17696 0.000001000.00000 73 D14 -0.05189 -0.05189 0.000001000.00000 74 D15 -0.04772 -0.04772 0.000001000.00000 75 D16 -0.04566 -0.04566 0.000001000.00000 76 D17 -0.17703 -0.17703 0.000001000.00000 77 D18 -0.05196 -0.05196 0.000001000.00000 78 D19 -0.01776 -0.01776 0.000001000.00000 79 D20 -0.02003 -0.02003 0.000001000.00000 80 D21 -0.00917 -0.00917 0.000001000.00000 81 D22 -0.01144 -0.01144 0.000001000.00000 82 D23 0.05724 0.05724 0.000001000.00000 83 D24 0.08283 0.08283 0.000001000.00000 84 D25 0.28250 0.28250 0.000001000.00000 85 D26 0.04470 0.04470 0.000001000.00000 86 D27 0.07029 0.07029 0.000001000.00000 87 D28 0.26995 0.26995 0.000001000.00000 88 D29 0.10866 0.10866 0.000001000.00000 89 D30 0.13425 0.13425 0.000001000.00000 90 D31 0.33392 0.33392 0.000001000.00000 91 D32 -0.02021 -0.02021 0.000001000.00000 92 D33 0.00538 0.00538 0.000001000.00000 93 D34 0.20504 0.20504 0.000001000.00000 94 D35 -0.04733 -0.04733 0.000001000.00000 95 D36 -0.16984 -0.16984 0.000001000.00000 96 D37 -0.23224 -0.23224 0.000001000.00000 97 D38 0.05993 0.05993 0.000001000.00000 98 D39 0.05953 0.05953 0.000001000.00000 99 D40 -0.08434 -0.08434 0.000001000.00000 100 D41 -0.15573 -0.15573 0.000001000.00000 101 D42 -0.21264 -0.21264 0.000001000.00000 102 D43 -0.06999 -0.06999 0.000001000.00000 103 D44 -0.14138 -0.14138 0.000001000.00000 104 D45 -0.19830 -0.19830 0.000001000.00000 105 D46 -0.09513 -0.09513 0.000001000.00000 106 D47 -0.16652 -0.16652 0.000001000.00000 107 D48 -0.22343 -0.22343 0.000001000.00000 108 D49 -0.00913 -0.00913 0.000001000.00000 109 D50 -0.00054 -0.00054 0.000001000.00000 110 D51 -0.03215 -0.03215 0.000001000.00000 111 D52 -0.03442 -0.03442 0.000001000.00000 112 D53 -0.02352 -0.02352 0.000001000.00000 113 D54 0.07076 0.07076 0.000001000.00000 114 D55 0.12218 0.12218 0.000001000.00000 115 D56 -0.00669 -0.00669 0.000001000.00000 RFO step: Lambda0=2.980166356D-02 Lambda=-1.95819355D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.01876795 RMS(Int)= 0.00057928 Iteration 2 RMS(Cart)= 0.00045092 RMS(Int)= 0.00026867 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00026867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70994 0.01318 0.00000 -0.00987 -0.00988 2.70006 R2 1.99090 0.01400 0.00000 0.00580 0.00607 1.99698 R3 2.03757 -0.00233 0.00000 0.00017 0.00017 2.03774 R4 2.65490 -0.07735 0.00000 -0.01431 -0.01452 2.64037 R5 2.04122 -0.00321 0.00000 0.00011 0.00011 2.04133 R6 2.70211 0.01626 0.00000 -0.00717 -0.00742 2.69469 R7 2.04105 -0.00379 0.00000 -0.00008 -0.00008 2.04097 R8 3.49443 -0.01728 0.00000 0.02612 0.02617 3.52060 R9 2.03742 -0.00286 0.00000 0.00000 0.00000 2.03742 R10 2.02235 0.00201 0.00000 0.00141 0.00137 2.02371 R11 4.00961 0.00835 0.00000 0.01202 0.01203 4.02165 R12 2.73252 0.01363 0.00000 -0.00812 -0.00792 2.72460 R13 3.89345 0.00632 0.00000 0.00383 0.00379 3.89724 R14 2.02269 0.00251 0.00000 0.00080 0.00080 2.02349 R15 2.01607 -0.00131 0.00000 -0.00011 -0.00010 2.01597 R16 3.99462 -0.00001 0.00000 -0.00115 -0.00122 3.99341 R17 2.02448 0.00877 0.00000 0.00274 0.00274 2.02721 R18 2.02242 0.00139 0.00000 0.00042 0.00042 2.02284 R19 3.62833 -0.01754 0.00000 0.02870 0.02881 3.65714 A1 2.14182 -0.00317 0.00000 0.00300 0.00311 2.14492 A2 2.02576 -0.00463 0.00000 0.00423 0.00407 2.02983 A3 1.99717 -0.00003 0.00000 -0.00032 -0.00039 1.99678 A4 2.20934 -0.00523 0.00000 -0.00475 -0.00473 2.20461 A5 2.05144 0.00297 0.00000 0.00334 0.00328 2.05472 A6 2.02233 0.00222 0.00000 0.00124 0.00119 2.02352 A7 2.20192 -0.00462 0.00000 -0.00298 -0.00322 2.19870 A8 2.02603 0.00227 0.00000 0.00064 0.00071 2.02674 A9 2.05511 0.00228 0.00000 0.00214 0.00222 2.05733 A10 1.73159 0.01690 0.00000 0.00224 0.00232 1.73391 A11 2.02624 -0.00557 0.00000 0.00275 0.00275 2.02899 A12 2.13213 0.00039 0.00000 0.00622 0.00611 2.13824 A13 1.52734 0.01461 0.00000 0.00284 0.00293 1.53027 A14 1.95228 -0.01079 0.00000 -0.00449 -0.00450 1.94779 A15 2.00699 -0.00367 0.00000 -0.00239 -0.00242 2.00456 A16 1.62189 -0.00873 0.00000 -0.00207 -0.00208 1.61981 A17 2.00765 0.00966 0.00000 -0.01283 -0.01283 1.99482 A18 1.97083 -0.01594 0.00000 -0.00441 -0.00411 1.96672 A19 1.65899 0.01112 0.00000 -0.00826 -0.00841 1.65058 A20 1.74660 -0.01625 0.00000 -0.00413 -0.00388 1.74272 A21 2.01258 -0.00333 0.00000 0.00192 0.00182 2.01439 A22 2.05169 0.00204 0.00000 0.00935 0.00927 2.06097 A23 1.30901 0.01076 0.00000 -0.00811 -0.00819 1.30082 A24 2.09112 0.01370 0.00000 -0.00717 -0.00723 2.08389 A25 2.09385 -0.00351 0.00000 -0.00184 -0.00190 2.09195 A26 2.00102 -0.00730 0.00000 -0.01677 -0.01718 1.98384 A27 1.82561 0.00362 0.00000 0.03393 0.03436 1.85997 A28 2.28759 -0.01106 0.00000 -0.01794 -0.01927 2.26833 A29 0.99552 0.00883 0.00000 0.01682 0.01760 1.01311 A30 1.96823 0.01732 0.00000 0.01743 0.01610 1.98433 A31 1.93053 0.00006 0.00000 0.01315 0.01318 1.94371 A32 1.13212 -0.00940 0.00000 0.01473 0.01476 1.14688 A33 1.71386 0.01758 0.00000 0.00575 0.00590 1.71976 A34 1.48962 0.00514 0.00000 -0.01583 -0.01587 1.47375 A35 1.97418 -0.00839 0.00000 -0.00427 -0.00436 1.96982 A36 1.48991 0.01117 0.00000 -0.01058 -0.01058 1.47933 A37 1.55670 0.01363 0.00000 -0.00598 -0.00600 1.55071 A38 2.06641 -0.01006 0.00000 -0.01300 -0.01342 2.05299 A39 1.49825 0.01227 0.00000 0.01023 0.01018 1.50844 A40 1.69915 0.01396 0.00000 -0.01563 -0.01644 1.68271 D1 0.76133 0.01573 0.00000 -0.02710 -0.02712 0.73421 D2 -2.39474 0.01175 0.00000 -0.04199 -0.04204 -2.43678 D3 -2.91288 -0.00054 0.00000 -0.01284 -0.01286 -2.92575 D4 0.21423 -0.00453 0.00000 -0.02773 -0.02778 0.18645 D5 -1.68882 -0.02419 0.00000 0.00326 0.00315 -1.68567 D6 1.97752 -0.00690 0.00000 -0.01202 -0.01207 1.96545 D7 0.05416 0.00225 0.00000 -0.00375 -0.00388 0.05027 D8 -3.10509 -0.00263 0.00000 -0.01793 -0.01802 -3.12311 D9 -3.07317 0.00617 0.00000 0.01091 0.01079 -3.06238 D10 0.05077 0.00129 0.00000 -0.00327 -0.00335 0.04742 D11 0.86933 0.00489 0.00000 0.01328 0.01326 0.88259 D12 2.96306 0.00036 0.00000 0.01063 0.01065 2.97370 D13 -0.70676 -0.01914 0.00000 0.02346 0.02344 -0.68333 D14 1.35663 0.00280 0.00000 0.01162 0.01160 1.36823 D15 -2.25435 0.00984 0.00000 0.02769 0.02764 -2.22671 D16 -0.16062 0.00531 0.00000 0.02504 0.02503 -0.13560 D17 2.45274 -0.01419 0.00000 0.03787 0.03781 2.49056 D18 -1.76705 0.00775 0.00000 0.02603 0.02598 -1.74107 D19 -0.89450 -0.00715 0.00000 -0.00620 -0.00616 -0.90066 D20 -2.99282 -0.00381 0.00000 -0.00239 -0.00233 -2.99515 D21 -3.04191 -0.00560 0.00000 -0.00869 -0.00868 -3.05059 D22 1.14296 -0.00225 0.00000 -0.00488 -0.00485 1.13811 D23 -0.34738 0.00442 0.00000 -0.00339 -0.00354 -0.35092 D24 -1.39566 -0.00641 0.00000 -0.03418 -0.03398 -1.42964 D25 2.52795 0.00187 0.00000 -0.08660 -0.08617 2.44178 D26 0.17162 0.00191 0.00000 -0.00474 -0.00491 0.16671 D27 -0.87666 -0.00892 0.00000 -0.03553 -0.03535 -0.91201 D28 3.04695 -0.00065 0.00000 -0.08795 -0.08754 2.95941 D29 1.53416 0.00633 0.00000 -0.01541 -0.01559 1.51856 D30 0.48588 -0.00450 0.00000 -0.04620 -0.04603 0.43984 D31 -1.87370 0.00378 0.00000 -0.09863 -0.09822 -1.97192 D32 -2.12295 -0.00383 0.00000 0.00177 0.00155 -2.12140 D33 3.11195 -0.01465 0.00000 -0.02901 -0.02889 3.08306 D34 0.75238 -0.00638 0.00000 -0.08144 -0.08108 0.67130 D35 1.82514 -0.00786 0.00000 0.00212 0.00198 1.82712 D36 -2.85427 0.00523 0.00000 0.06320 0.06272 -2.79155 D37 -1.09962 -0.00207 0.00000 0.07440 0.07533 -1.02429 D38 -0.80463 -0.00125 0.00000 -0.01227 -0.01234 -0.81697 D39 2.32248 -0.00523 0.00000 -0.02716 -0.02726 2.29523 D40 0.55596 -0.00725 0.00000 0.01278 0.01294 0.56890 D41 2.37739 0.00285 0.00000 0.05611 0.05633 2.43372 D42 -1.98116 0.00385 0.00000 0.07097 0.07110 -1.91006 D43 -1.58071 -0.00457 0.00000 0.01166 0.01173 -1.56897 D44 0.24072 0.00553 0.00000 0.05499 0.05512 0.29584 D45 2.16535 0.00653 0.00000 0.06985 0.06990 2.23525 D46 2.70217 -0.00587 0.00000 0.01931 0.01931 2.72149 D47 -1.75959 0.00423 0.00000 0.06264 0.06270 -1.69688 D48 0.16505 0.00523 0.00000 0.07750 0.07748 0.24253 D49 1.19565 -0.00195 0.00000 0.00031 0.00034 1.19599 D50 -0.95176 -0.00040 0.00000 -0.00218 -0.00218 -0.95394 D51 1.23242 -0.00509 0.00000 -0.00137 -0.00144 1.23098 D52 -0.86590 -0.00175 0.00000 0.00244 0.00239 -0.86351 D53 -2.96062 0.00010 0.00000 0.00514 0.00507 -2.95555 D54 0.23085 0.00707 0.00000 -0.00708 -0.00726 0.22358 D55 2.11238 0.00898 0.00000 -0.01911 -0.01932 2.09306 D56 -1.54473 -0.00118 0.00000 -0.00192 -0.00217 -1.54691 Item Value Threshold Converged? Maximum Force 0.077345 0.000450 NO RMS Force 0.011182 0.000300 NO Maximum Displacement 0.099596 0.001800 NO RMS Displacement 0.018848 0.001200 NO Predicted change in Energy=-2.286630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056794 0.224778 0.056759 2 6 0 0.003888 -0.083897 1.450510 3 6 0 1.158026 -0.140513 2.236002 4 6 0 2.483025 0.156495 1.800622 5 6 0 2.176183 1.813521 1.006287 6 6 0 1.091068 1.782888 0.057413 7 1 0 -0.927581 -0.268893 1.965314 8 1 0 1.015162 -0.408241 3.272530 9 1 0 0.633978 -0.156639 -0.646152 10 1 0 -1.036654 0.426452 -0.345720 11 1 0 3.235304 0.218601 2.570453 12 1 0 2.849188 -0.128407 0.835433 13 1 0 3.156287 1.887277 0.581386 14 1 0 1.985263 2.218294 1.974679 15 1 0 1.496989 1.401192 -0.859289 16 1 0 0.318568 2.500554 -0.127093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428812 0.000000 3 C 2.521572 1.397225 0.000000 4 C 3.081622 2.515250 1.425970 0.000000 5 C 2.900326 2.918286 2.523309 1.863023 0.000000 6 C 1.935275 2.570518 2.906923 2.760702 1.441796 7 H 2.155125 1.080224 2.107015 3.440976 3.858696 8 H 3.448330 2.108941 1.080036 2.154080 3.379357 9 H 1.056754 2.190501 2.929454 3.082812 2.998413 10 H 1.078327 2.137668 3.435602 4.131319 3.751560 11 H 4.142053 3.433341 2.134456 1.078156 2.472271 12 H 3.029159 2.911363 2.195853 1.070904 2.062332 13 H 3.655547 3.818183 3.292830 2.221582 1.070787 14 H 3.438389 3.082318 2.513281 2.128163 1.066806 15 H 2.153446 3.125701 3.474561 3.097848 2.027731 16 H 2.313839 3.044214 3.641997 3.727676 2.281951 6 7 8 9 10 6 C 0.000000 7 H 3.453236 0.000000 8 H 3.891502 2.345737 0.000000 9 H 2.113220 3.044803 3.945209 0.000000 10 H 2.555315 2.415840 4.242451 1.794788 0.000000 11 H 3.655149 4.234792 2.411405 4.153824 5.176572 12 H 2.710969 3.944662 3.062907 2.665155 4.099117 13 H 2.133208 4.821028 4.134740 3.470805 4.535889 14 H 2.159878 3.830255 3.086131 3.786164 4.210336 15 H 1.072756 4.079964 4.536312 1.793614 2.762827 16 H 1.070441 3.687939 4.528108 2.725726 2.487232 11 12 13 14 15 11 H 0.000000 12 H 1.811020 0.000000 13 H 2.597520 2.054710 0.000000 14 H 2.432349 2.747955 1.849901 0.000000 15 H 4.022858 2.653337 2.250576 2.989555 0.000000 16 H 4.581639 3.773849 2.988428 2.697219 1.770137 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600165 -0.051943 0.376332 2 6 0 0.866908 -1.122696 -0.221434 3 6 0 -0.516360 -1.311318 -0.164610 4 6 0 -1.456504 -0.435552 0.453899 5 6 0 -0.932954 1.171938 -0.328871 6 6 0 0.481656 1.418693 -0.199392 7 1 0 1.419762 -1.850454 -0.797285 8 1 0 -0.897261 -2.190703 -0.662682 9 1 0 1.397988 0.309621 1.348508 10 1 0 2.627027 0.056008 0.065383 11 1 0 -2.497621 -0.646331 0.269326 12 1 0 -1.255575 0.063322 1.379959 13 1 0 -1.563561 1.777351 0.289509 14 1 0 -1.296047 0.809826 -1.264346 15 1 0 0.632229 1.828796 0.780377 16 1 0 1.175594 1.827837 -0.904300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4779348 4.1375373 2.4610386 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6250077281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.588356211 A.U. after 12 cycles Convg = 0.2962D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039382786 0.058038500 0.020733505 2 6 0.037763695 -0.031266333 0.048922035 3 6 -0.062426160 -0.029954847 -0.020655666 4 6 -0.015844068 0.046718695 -0.047045538 5 6 0.006013860 -0.032999837 0.062583786 6 6 -0.031277838 -0.053217198 -0.049571851 7 1 0.002469168 0.003376947 -0.001272442 8 1 0.000449837 0.005957268 -0.002298911 9 1 -0.003738470 -0.033005911 -0.002709067 10 1 0.003839885 0.003502973 -0.001025531 11 1 0.000630952 0.004153141 -0.004854825 12 1 0.002092864 -0.035314157 0.005241219 13 1 0.001005938 0.020381267 0.000630742 14 1 0.004897246 0.032981793 -0.005988610 15 1 0.005350494 0.025582205 -0.015824396 16 1 0.009389812 0.015065496 0.013135551 ------------------------------------------------------------------- Cartesian Forces: Max 0.062583786 RMS 0.027699502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069131341 RMS 0.010289365 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.00324 0.01611 0.01723 0.01771 0.01995 Eigenvalues --- 0.02755 0.03551 0.04439 0.04517 0.04802 Eigenvalues --- 0.05206 0.05508 0.05835 0.06158 0.06742 Eigenvalues --- 0.07317 0.07825 0.08887 0.09206 0.09459 Eigenvalues --- 0.10092 0.10215 0.12078 0.15237 0.15994 Eigenvalues --- 0.15996 0.16971 0.18897 0.29691 0.30977 Eigenvalues --- 0.33333 0.34280 0.36014 0.36015 0.36246 Eigenvalues --- 0.36247 0.37175 0.37223 0.37230 0.37230 Eigenvalues --- 0.38850 0.428361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.04854 -0.00675 -0.00373 -0.03110 -0.00464 R6 R7 R8 R9 R10 1 0.04220 -0.00466 -0.13686 -0.00375 -0.00535 R11 R12 R13 R14 R15 1 0.01660 0.04386 0.04858 0.00010 -0.00064 R16 R17 R18 R19 A1 1 0.01820 0.00035 0.00006 -0.16017 -0.02414 A2 A3 A4 A5 A6 1 -0.02651 -0.00972 -0.00949 0.00156 0.00789 A7 A8 A9 A10 A11 1 -0.01559 0.01093 0.00462 0.03996 -0.02301 A12 A13 A14 A15 A16 1 -0.02584 0.03159 -0.01137 -0.01186 -0.00900 A17 A18 A19 A20 A21 1 0.09255 -0.00896 0.05614 -0.02100 -0.02175 A22 A23 A24 A25 A26 1 -0.02215 0.06801 0.07488 -0.01916 0.04835 A27 A28 A29 A30 A31 1 -0.07302 0.01675 -0.00230 -0.00390 -0.05618 A32 A33 A34 A35 A36 1 -0.08820 0.04744 0.08785 -0.01559 0.09232 A37 A38 A39 A40 D1 1 0.07670 0.01698 0.02232 0.08807 0.19323 D2 D3 D4 D5 D6 1 0.19160 0.06045 0.05883 -0.11329 0.02163 D7 D8 D9 D10 D11 1 0.01256 0.01103 0.01425 0.01272 -0.04773 D12 D13 D14 D15 D16 1 -0.04588 -0.17948 -0.05193 -0.04627 -0.04442 D17 D18 D19 D20 D21 1 -0.17802 -0.05047 -0.01930 -0.02134 -0.01045 D22 D23 D24 D25 D26 1 -0.01248 0.05832 0.08054 0.28027 0.04580 D27 D28 D29 D30 D31 1 0.06803 0.26776 0.11028 0.13250 0.33224 D32 D33 D34 D35 D36 1 -0.02033 0.00189 0.20162 -0.04743 -0.16707 D37 D38 D39 D40 D41 1 -0.23433 0.06068 0.05905 -0.08618 -0.15551 D42 D43 D44 D45 D46 1 -0.21199 -0.07100 -0.14034 -0.19681 -0.09590 D47 D48 D49 D50 D51 1 -0.16524 -0.22171 -0.00958 -0.00073 -0.03306 D52 D53 D54 D55 D56 1 -0.03510 -0.02334 0.07252 0.12448 -0.00613 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04854 0.04854 0.02958 0.00324 2 R2 -0.00675 -0.00675 0.00189 0.01611 3 R3 -0.00373 -0.00373 0.00027 0.01723 4 R4 -0.03110 -0.03110 -0.00037 0.01771 5 R5 -0.00464 -0.00464 -0.00126 0.01995 6 R6 0.04220 0.04220 -0.00410 0.02755 7 R7 -0.00466 -0.00466 0.00508 0.03551 8 R8 -0.13686 -0.13686 -0.01485 0.04439 9 R9 -0.00375 -0.00375 0.00958 0.04517 10 R10 -0.00535 -0.00535 0.00477 0.04802 11 R11 0.01660 0.01660 -0.00940 0.05206 12 R12 0.04386 0.04386 0.00017 0.05508 13 R13 0.04858 0.04858 0.00237 0.05835 14 R14 0.00010 0.00010 0.00018 0.06158 15 R15 -0.00064 -0.00064 -0.00496 0.06742 16 R16 0.01820 0.01820 -0.00272 0.07317 17 R17 0.00035 0.00035 0.00637 0.07825 18 R18 0.00006 0.00006 -0.00215 0.08887 19 R19 -0.16017 -0.16017 -0.01151 0.09206 20 A1 -0.02414 -0.02414 0.01795 0.09459 21 A2 -0.02651 -0.02651 -0.00303 0.10092 22 A3 -0.00972 -0.00972 0.00264 0.10215 23 A4 -0.00949 -0.00949 -0.00410 0.12078 24 A5 0.00156 0.00156 -0.00451 0.15237 25 A6 0.00789 0.00789 0.00051 0.15994 26 A7 -0.01559 -0.01559 0.00038 0.15996 27 A8 0.01093 0.01093 0.01530 0.16971 28 A9 0.00462 0.00462 -0.00255 0.18897 29 A10 0.03996 0.03996 -0.00159 0.29691 30 A11 -0.02301 -0.02301 -0.00189 0.30977 31 A12 -0.02584 -0.02584 0.01132 0.33333 32 A13 0.03159 0.03159 0.01398 0.34280 33 A14 -0.01137 -0.01137 -0.00239 0.36014 34 A15 -0.01186 -0.01186 -0.00028 0.36015 35 A16 -0.00900 -0.00900 -0.00173 0.36246 36 A17 0.09255 0.09255 -0.00040 0.36247 37 A18 -0.00896 -0.00896 0.00098 0.37175 38 A19 0.05614 0.05614 0.00353 0.37223 39 A20 -0.02100 -0.02100 0.00034 0.37230 40 A21 -0.02175 -0.02175 -0.00038 0.37230 41 A22 -0.02215 -0.02215 0.00571 0.38850 42 A23 0.06801 0.06801 -0.03371 0.42836 43 A24 0.07488 0.07488 0.000001000.00000 44 A25 -0.01916 -0.01916 0.000001000.00000 45 A26 0.04835 0.04835 0.000001000.00000 46 A27 -0.07302 -0.07302 0.000001000.00000 47 A28 0.01675 0.01675 0.000001000.00000 48 A29 -0.00230 -0.00230 0.000001000.00000 49 A30 -0.00390 -0.00390 0.000001000.00000 50 A31 -0.05618 -0.05618 0.000001000.00000 51 A32 -0.08820 -0.08820 0.000001000.00000 52 A33 0.04744 0.04744 0.000001000.00000 53 A34 0.08785 0.08785 0.000001000.00000 54 A35 -0.01559 -0.01559 0.000001000.00000 55 A36 0.09232 0.09232 0.000001000.00000 56 A37 0.07670 0.07670 0.000001000.00000 57 A38 0.01698 0.01698 0.000001000.00000 58 A39 0.02232 0.02232 0.000001000.00000 59 A40 0.08807 0.08807 0.000001000.00000 60 D1 0.19323 0.19323 0.000001000.00000 61 D2 0.19160 0.19160 0.000001000.00000 62 D3 0.06045 0.06045 0.000001000.00000 63 D4 0.05883 0.05883 0.000001000.00000 64 D5 -0.11329 -0.11329 0.000001000.00000 65 D6 0.02163 0.02163 0.000001000.00000 66 D7 0.01256 0.01256 0.000001000.00000 67 D8 0.01103 0.01103 0.000001000.00000 68 D9 0.01425 0.01425 0.000001000.00000 69 D10 0.01272 0.01272 0.000001000.00000 70 D11 -0.04773 -0.04773 0.000001000.00000 71 D12 -0.04588 -0.04588 0.000001000.00000 72 D13 -0.17948 -0.17948 0.000001000.00000 73 D14 -0.05193 -0.05193 0.000001000.00000 74 D15 -0.04627 -0.04627 0.000001000.00000 75 D16 -0.04442 -0.04442 0.000001000.00000 76 D17 -0.17802 -0.17802 0.000001000.00000 77 D18 -0.05047 -0.05047 0.000001000.00000 78 D19 -0.01930 -0.01930 0.000001000.00000 79 D20 -0.02134 -0.02134 0.000001000.00000 80 D21 -0.01045 -0.01045 0.000001000.00000 81 D22 -0.01248 -0.01248 0.000001000.00000 82 D23 0.05832 0.05832 0.000001000.00000 83 D24 0.08054 0.08054 0.000001000.00000 84 D25 0.28027 0.28027 0.000001000.00000 85 D26 0.04580 0.04580 0.000001000.00000 86 D27 0.06803 0.06803 0.000001000.00000 87 D28 0.26776 0.26776 0.000001000.00000 88 D29 0.11028 0.11028 0.000001000.00000 89 D30 0.13250 0.13250 0.000001000.00000 90 D31 0.33224 0.33224 0.000001000.00000 91 D32 -0.02033 -0.02033 0.000001000.00000 92 D33 0.00189 0.00189 0.000001000.00000 93 D34 0.20162 0.20162 0.000001000.00000 94 D35 -0.04743 -0.04743 0.000001000.00000 95 D36 -0.16707 -0.16707 0.000001000.00000 96 D37 -0.23433 -0.23433 0.000001000.00000 97 D38 0.06068 0.06068 0.000001000.00000 98 D39 0.05905 0.05905 0.000001000.00000 99 D40 -0.08618 -0.08618 0.000001000.00000 100 D41 -0.15551 -0.15551 0.000001000.00000 101 D42 -0.21199 -0.21199 0.000001000.00000 102 D43 -0.07100 -0.07100 0.000001000.00000 103 D44 -0.14034 -0.14034 0.000001000.00000 104 D45 -0.19681 -0.19681 0.000001000.00000 105 D46 -0.09590 -0.09590 0.000001000.00000 106 D47 -0.16524 -0.16524 0.000001000.00000 107 D48 -0.22171 -0.22171 0.000001000.00000 108 D49 -0.00958 -0.00958 0.000001000.00000 109 D50 -0.00073 -0.00073 0.000001000.00000 110 D51 -0.03306 -0.03306 0.000001000.00000 111 D52 -0.03510 -0.03510 0.000001000.00000 112 D53 -0.02334 -0.02334 0.000001000.00000 113 D54 0.07252 0.07252 0.000001000.00000 114 D55 0.12448 0.12448 0.000001000.00000 115 D56 -0.00613 -0.00613 0.000001000.00000 RFO step: Lambda0=3.124844220D-02 Lambda=-1.78667769D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.263 Iteration 1 RMS(Cart)= 0.01907215 RMS(Int)= 0.00057420 Iteration 2 RMS(Cart)= 0.00045494 RMS(Int)= 0.00026046 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00026046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70006 0.01302 0.00000 -0.01000 -0.00999 2.69007 R2 1.99698 0.01085 0.00000 0.00484 0.00512 2.00210 R3 2.03774 -0.00245 0.00000 0.00020 0.00020 2.03794 R4 2.64037 -0.06913 0.00000 -0.01064 -0.01083 2.62954 R5 2.04133 -0.00331 0.00000 0.00014 0.00014 2.04147 R6 2.69469 0.01521 0.00000 -0.00779 -0.00803 2.68666 R7 2.04097 -0.00374 0.00000 0.00001 0.00001 2.04099 R8 3.52060 -0.01596 0.00000 0.02736 0.02741 3.54802 R9 2.03742 -0.00279 0.00000 0.00013 0.00013 2.03755 R10 2.02371 0.00096 0.00000 0.00117 0.00112 2.02484 R11 4.02165 0.00827 0.00000 0.01192 0.01193 4.03358 R12 2.72460 0.01311 0.00000 -0.00849 -0.00831 2.71629 R13 3.89724 0.00666 0.00000 0.00389 0.00385 3.90109 R14 2.02349 0.00207 0.00000 0.00066 0.00066 2.02416 R15 2.01597 -0.00171 0.00000 -0.00022 -0.00021 2.01576 R16 3.99341 0.00058 0.00000 -0.00016 -0.00021 3.99320 R17 2.02721 0.00644 0.00000 0.00182 0.00182 2.02903 R18 2.02284 0.00106 0.00000 0.00033 0.00033 2.02317 R19 3.65714 -0.01650 0.00000 0.02971 0.02978 3.68692 A1 2.14492 -0.00274 0.00000 0.00272 0.00281 2.14773 A2 2.02983 -0.00431 0.00000 0.00479 0.00464 2.03447 A3 1.99678 -0.00022 0.00000 -0.00025 -0.00030 1.99648 A4 2.20461 -0.00507 0.00000 -0.00456 -0.00455 2.20006 A5 2.05472 0.00222 0.00000 0.00249 0.00244 2.05716 A6 2.02352 0.00276 0.00000 0.00174 0.00170 2.02522 A7 2.19870 -0.00500 0.00000 -0.00320 -0.00345 2.19524 A8 2.02674 0.00312 0.00000 0.00132 0.00141 2.02815 A9 2.05733 0.00176 0.00000 0.00152 0.00162 2.05895 A10 1.73391 0.01563 0.00000 0.00103 0.00110 1.73502 A11 2.02899 -0.00519 0.00000 0.00357 0.00358 2.03257 A12 2.13824 0.00025 0.00000 0.00512 0.00499 2.14323 A13 1.53027 0.01347 0.00000 0.00196 0.00205 1.53233 A14 1.94779 -0.01016 0.00000 -0.00399 -0.00400 1.94379 A15 2.00456 -0.00327 0.00000 -0.00183 -0.00186 2.00270 A16 1.61981 -0.00811 0.00000 -0.00157 -0.00158 1.61823 A17 1.99482 0.00941 0.00000 -0.01322 -0.01321 1.98161 A18 1.96672 -0.01401 0.00000 -0.00290 -0.00263 1.96409 A19 1.65058 0.01015 0.00000 -0.00907 -0.00921 1.64138 A20 1.74272 -0.01450 0.00000 -0.00248 -0.00225 1.74046 A21 2.01439 -0.00325 0.00000 0.00276 0.00268 2.01707 A22 2.06097 0.00162 0.00000 0.00809 0.00801 2.06898 A23 1.30082 0.01028 0.00000 -0.00849 -0.00857 1.29225 A24 2.08389 0.01281 0.00000 -0.00789 -0.00794 2.07595 A25 2.09195 -0.00312 0.00000 -0.00181 -0.00189 2.09006 A26 1.98384 -0.00738 0.00000 -0.01843 -0.01883 1.96502 A27 1.85997 0.00260 0.00000 0.03184 0.03221 1.89218 A28 2.26833 -0.00979 0.00000 -0.01886 -0.02009 2.24823 A29 1.01311 0.00918 0.00000 0.01760 0.01834 1.03146 A30 1.98433 0.01586 0.00000 0.01456 0.01315 1.99749 A31 1.94371 0.00041 0.00000 0.01406 0.01408 1.95779 A32 1.14688 -0.00909 0.00000 0.01478 0.01480 1.16168 A33 1.71976 0.01634 0.00000 0.00396 0.00409 1.72385 A34 1.47375 0.00573 0.00000 -0.01533 -0.01537 1.45838 A35 1.96982 -0.00836 0.00000 -0.00416 -0.00424 1.96558 A36 1.47933 0.01093 0.00000 -0.01101 -0.01101 1.46832 A37 1.55071 0.01299 0.00000 -0.00661 -0.00662 1.54409 A38 2.05299 -0.00961 0.00000 -0.01288 -0.01329 2.03970 A39 1.50844 0.01165 0.00000 0.00886 0.00881 1.51725 A40 1.68271 0.01268 0.00000 -0.01736 -0.01807 1.66464 D1 0.73421 0.01535 0.00000 -0.02928 -0.02931 0.70490 D2 -2.43678 0.01147 0.00000 -0.04321 -0.04327 -2.48005 D3 -2.92575 -0.00039 0.00000 -0.01367 -0.01368 -2.93943 D4 0.18645 -0.00427 0.00000 -0.02760 -0.02763 0.15881 D5 -1.68567 -0.02319 0.00000 0.00516 0.00507 -1.68059 D6 1.96545 -0.00665 0.00000 -0.01152 -0.01156 1.95389 D7 0.05027 0.00205 0.00000 -0.00400 -0.00413 0.04614 D8 -3.12311 -0.00275 0.00000 -0.01746 -0.01755 -3.14066 D9 -3.06238 0.00587 0.00000 0.00970 0.00958 -3.05280 D10 0.04742 0.00108 0.00000 -0.00376 -0.00384 0.04358 D11 0.88259 0.00448 0.00000 0.01344 0.01342 0.89601 D12 2.97370 0.00007 0.00000 0.01098 0.01101 2.98471 D13 -0.68333 -0.01859 0.00000 0.02513 0.02511 -0.65821 D14 1.36823 0.00236 0.00000 0.01185 0.01184 1.38006 D15 -2.22671 0.00933 0.00000 0.02711 0.02706 -2.19965 D16 -0.13560 0.00492 0.00000 0.02466 0.02465 -0.11095 D17 2.49056 -0.01374 0.00000 0.03881 0.03875 2.52931 D18 -1.74107 0.00721 0.00000 0.02553 0.02548 -1.71560 D19 -0.90066 -0.00692 0.00000 -0.00449 -0.00443 -0.90509 D20 -2.99515 -0.00392 0.00000 -0.00186 -0.00178 -2.99693 D21 -3.05059 -0.00529 0.00000 -0.00744 -0.00743 -3.05802 D22 1.13811 -0.00230 0.00000 -0.00481 -0.00478 1.13332 D23 -0.35092 0.00416 0.00000 -0.00587 -0.00601 -0.35693 D24 -1.42964 -0.00603 0.00000 -0.03404 -0.03384 -1.46347 D25 2.44178 0.00260 0.00000 -0.08529 -0.08485 2.35694 D26 0.16671 0.00154 0.00000 -0.00709 -0.00726 0.15945 D27 -0.91201 -0.00865 0.00000 -0.03526 -0.03509 -0.94709 D28 2.95941 -0.00002 0.00000 -0.08651 -0.08610 2.87332 D29 1.51856 0.00620 0.00000 -0.01742 -0.01761 1.50096 D30 0.43984 -0.00398 0.00000 -0.04559 -0.04543 0.39441 D31 -1.97192 0.00464 0.00000 -0.09684 -0.09644 -2.06836 D32 -2.12140 -0.00417 0.00000 -0.00009 -0.00031 -2.12172 D33 3.08306 -0.01436 0.00000 -0.02826 -0.02814 3.05492 D34 0.67130 -0.00573 0.00000 -0.07951 -0.07915 0.59215 D35 1.82712 -0.00688 0.00000 0.00519 0.00509 1.83220 D36 -2.79155 0.00416 0.00000 0.06214 0.06166 -2.72989 D37 -1.02429 -0.00107 0.00000 0.07702 0.07786 -0.94643 D38 -0.81697 -0.00167 0.00000 -0.01382 -0.01389 -0.83085 D39 2.29523 -0.00555 0.00000 -0.02775 -0.02784 2.26739 D40 0.56890 -0.00563 0.00000 0.01642 0.01658 0.58548 D41 2.43372 0.00256 0.00000 0.05595 0.05617 2.48988 D42 -1.91006 0.00381 0.00000 0.07136 0.07149 -1.83857 D43 -1.56897 -0.00320 0.00000 0.01552 0.01559 -1.55338 D44 0.29584 0.00499 0.00000 0.05505 0.05518 0.35102 D45 2.23525 0.00623 0.00000 0.07046 0.07051 2.30576 D46 2.72149 -0.00467 0.00000 0.02255 0.02256 2.74405 D47 -1.69688 0.00353 0.00000 0.06208 0.06215 -1.63473 D48 0.24253 0.00477 0.00000 0.07750 0.07747 0.32000 D49 1.19599 -0.00207 0.00000 0.00070 0.00075 1.19674 D50 -0.95394 -0.00044 0.00000 -0.00225 -0.00225 -0.95619 D51 1.23098 -0.00525 0.00000 -0.00081 -0.00086 1.23012 D52 -0.86351 -0.00226 0.00000 0.00182 0.00179 -0.86172 D53 -2.95555 -0.00040 0.00000 0.00438 0.00432 -2.95124 D54 0.22358 0.00586 0.00000 -0.01049 -0.01065 0.21294 D55 2.09306 0.00790 0.00000 -0.02204 -0.02224 2.07082 D56 -1.54691 -0.00247 0.00000 -0.00471 -0.00495 -1.55185 Item Value Threshold Converged? Maximum Force 0.069131 0.000450 NO RMS Force 0.010289 0.000300 NO Maximum Displacement 0.103140 0.001800 NO RMS Displacement 0.019153 0.001200 NO Predicted change in Energy=-1.031316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043885 0.209386 0.059450 2 6 0 0.004535 -0.086257 1.451094 3 6 0 1.151156 -0.139178 2.237679 4 6 0 2.473505 0.145039 1.799614 5 6 0 2.178717 1.817317 0.998552 6 6 0 1.097631 1.791605 0.051608 7 1 0 -0.931262 -0.250240 1.965329 8 1 0 1.003707 -0.380296 3.280088 9 1 0 0.666172 -0.159778 -0.634812 10 1 0 -1.019218 0.399520 -0.359588 11 1 0 3.230830 0.203961 2.564827 12 1 0 2.836008 -0.132362 0.830208 13 1 0 3.161658 1.873279 0.576614 14 1 0 1.996020 2.218441 1.969922 15 1 0 1.478863 1.441032 -0.888940 16 1 0 0.297464 2.491991 -0.072514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423525 0.000000 3 C 2.508844 1.391494 0.000000 4 C 3.060973 2.504152 1.421720 0.000000 5 C 2.899537 2.924972 2.533612 1.877529 0.000000 6 C 1.951035 2.584529 2.917138 2.767622 1.437397 7 H 2.151992 1.080298 2.103086 3.431638 3.857645 8 H 3.437685 2.104762 1.080044 2.151298 3.378692 9 H 1.059464 2.189560 2.913217 3.047260 2.977344 10 H 1.078433 2.136028 3.427318 4.114124 3.752530 11 H 4.123190 3.425435 2.133029 1.078223 2.482554 12 H 3.000774 2.899115 2.195393 1.071498 2.064370 13 H 3.648493 3.817319 3.294122 2.226229 1.071138 14 H 3.442007 3.089794 2.518701 2.134477 1.066694 15 H 2.176042 3.159434 3.518551 3.145987 2.047929 16 H 2.311757 3.009079 3.604002 3.707856 2.267483 6 7 8 9 10 6 C 0.000000 7 H 3.456569 0.000000 8 H 3.892179 2.342992 0.000000 9 H 2.113109 3.052984 3.935606 0.000000 10 H 2.566717 2.415608 4.236458 1.796971 0.000000 11 H 3.658882 4.229504 2.411023 4.116729 5.162688 12 H 2.707365 3.936333 3.069317 2.618248 4.069555 13 H 2.131316 4.815585 4.128453 3.439233 4.530802 14 H 2.160837 3.829280 3.074842 3.769491 4.222173 15 H 1.073718 4.100727 4.574254 1.813186 2.757784 16 H 1.070614 3.630758 4.470878 2.735692 2.488876 11 12 13 14 15 11 H 0.000000 12 H 1.810497 0.000000 13 H 2.596998 2.047671 0.000000 14 H 2.436554 2.744231 1.849096 0.000000 15 H 4.065493 2.696829 2.272990 3.007475 0.000000 16 H 4.560184 3.761163 3.001296 2.670480 1.779542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590430 -0.038069 0.385502 2 6 0 0.881480 -1.112015 -0.223146 3 6 0 -0.493320 -1.320198 -0.169863 4 6 0 -1.439612 -0.465805 0.459289 5 6 0 -0.948795 1.167210 -0.326507 6 6 0 0.457538 1.437425 -0.202729 7 1 0 1.445347 -1.817808 -0.815560 8 1 0 -0.864378 -2.190772 -0.690354 9 1 0 1.362977 0.329996 1.352588 10 1 0 2.620573 0.087473 0.092136 11 1 0 -2.479739 -0.689305 0.283934 12 1 0 -1.239383 0.043356 1.380576 13 1 0 -1.588831 1.750011 0.304393 14 1 0 -1.316799 0.797370 -1.256898 15 1 0 0.634375 1.880664 0.759113 16 1 0 1.139539 1.797725 -0.945205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4390607 4.1614768 2.4646734 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6419238857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.589366405 A.U. after 12 cycles Convg = 0.3155D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038678501 0.054300796 0.016110401 2 6 0.032473293 -0.029257190 0.045365485 3 6 -0.056530027 -0.029217575 -0.016956828 4 6 -0.013380914 0.043961761 -0.044782565 5 6 0.006546295 -0.033026606 0.056895307 6 6 -0.032696755 -0.047893478 -0.044204463 7 1 0.002398522 0.003331564 -0.001796373 8 1 0.000982724 0.005569469 -0.002449468 9 1 -0.004250002 -0.032103521 -0.001146848 10 1 0.003985988 0.003564905 -0.000999802 11 1 0.000491181 0.004062686 -0.004726485 12 1 0.001201806 -0.034735051 0.005652207 13 1 0.001111483 0.019800296 0.000960138 14 1 0.004525364 0.032309131 -0.006414980 15 1 0.004869759 0.025294750 -0.012675475 16 1 0.009592782 0.014038063 0.011169748 ------------------------------------------------------------------- Cartesian Forces: Max 0.056895307 RMS 0.025807266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061845143 RMS 0.009491235 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.00245 0.01611 0.01733 0.01772 0.02015 Eigenvalues --- 0.02870 0.03522 0.04452 0.04473 0.04759 Eigenvalues --- 0.05233 0.05507 0.05814 0.06151 0.06799 Eigenvalues --- 0.07315 0.07850 0.08751 0.09220 0.09520 Eigenvalues --- 0.10082 0.10192 0.11734 0.15252 0.15989 Eigenvalues --- 0.15992 0.16919 0.18870 0.29801 0.31082 Eigenvalues --- 0.33391 0.34347 0.36013 0.36015 0.36246 Eigenvalues --- 0.36247 0.37161 0.37223 0.37230 0.37230 Eigenvalues --- 0.38859 0.428701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.04895 -0.00784 -0.00385 -0.03359 -0.00481 R6 R7 R8 R9 R10 1 0.04377 -0.00486 -0.13874 -0.00389 -0.00540 R11 R12 R13 R14 R15 1 0.01897 0.04384 0.05144 0.00022 -0.00076 R16 R17 R18 R19 A1 1 0.01932 0.00072 0.00012 -0.16261 -0.02403 A2 A3 A4 A5 A6 1 -0.02612 -0.00962 -0.01015 0.00182 0.00819 A7 A8 A9 A10 A11 1 -0.01513 0.01072 0.00425 0.04146 -0.02350 A12 A13 A14 A15 A16 1 -0.02453 0.03272 -0.01233 -0.01206 -0.00975 A17 A18 A19 A20 A21 1 0.09440 -0.01087 0.05774 -0.02356 -0.02196 A22 A23 A24 A25 A26 1 -0.02077 0.06983 0.07720 -0.01883 0.04957 A27 A28 A29 A30 A31 1 -0.07184 0.02191 -0.00372 0.00507 -0.05607 A32 A33 A34 A35 A36 1 -0.08972 0.04984 0.08897 -0.01668 0.09419 A37 A38 A39 A40 D1 1 0.07871 0.01783 0.02500 0.09100 0.19740 D2 D3 D4 D5 D6 1 0.19357 0.06073 0.05690 -0.11765 0.02052 D7 D8 D9 D10 D11 1 0.01309 0.00905 0.01699 0.01295 -0.04783 D12 D13 D14 D15 D16 1 -0.04628 -0.18364 -0.05215 -0.04387 -0.04232 D17 D18 D19 D20 D21 1 -0.17968 -0.04819 -0.02153 -0.02323 -0.01245 D22 D23 D24 D25 D26 1 -0.01415 0.06000 0.07739 0.27747 0.04722 D27 D28 D29 D30 D31 1 0.06461 0.26469 0.11272 0.13011 0.33019 D32 D33 D34 D35 D36 1 -0.02092 -0.00353 0.19655 -0.04803 -0.16316 D37 D38 D39 D40 D41 1 -0.23502 0.06157 0.05774 -0.08844 -0.15436 D42 D43 D44 D45 D46 1 -0.21050 -0.07221 -0.13814 -0.19427 -0.09686 D47 D48 D49 D50 D51 1 -0.16278 -0.21891 -0.01012 -0.00103 -0.03475 D52 D53 D54 D55 D56 1 -0.03645 -0.02334 0.07485 0.12757 -0.00607 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04895 0.04895 0.03004 0.00245 2 R2 -0.00784 -0.00784 0.00152 0.01611 3 R3 -0.00385 -0.00385 -0.00016 0.01733 4 R4 -0.03359 -0.03359 -0.00039 0.01772 5 R5 -0.00481 -0.00481 -0.00061 0.02015 6 R6 0.04377 0.04377 -0.00297 0.02870 7 R7 -0.00486 -0.00486 0.00454 0.03522 8 R8 -0.13874 -0.13874 -0.01574 0.04452 9 R9 -0.00389 -0.00389 0.00592 0.04473 10 R10 -0.00540 -0.00540 0.00508 0.04759 11 R11 0.01897 0.01897 -0.00852 0.05233 12 R12 0.04384 0.04384 0.00080 0.05507 13 R13 0.05144 0.05144 0.00235 0.05814 14 R14 0.00022 0.00022 0.00046 0.06151 15 R15 -0.00076 -0.00076 -0.00454 0.06799 16 R16 0.01932 0.01932 -0.00159 0.07315 17 R17 0.00072 0.00072 0.00582 0.07850 18 R18 0.00012 0.00012 -0.00117 0.08751 19 R19 -0.16261 -0.16261 -0.00866 0.09220 20 A1 -0.02403 -0.02403 -0.01863 0.09520 21 A2 -0.02612 -0.02612 0.00340 0.10082 22 A3 -0.00962 -0.00962 0.00199 0.10192 23 A4 -0.01015 -0.01015 -0.00240 0.11734 24 A5 0.00182 0.00182 -0.00471 0.15252 25 A6 0.00819 0.00819 0.00119 0.15989 26 A7 -0.01513 -0.01513 0.00017 0.15992 27 A8 0.01072 0.01072 0.01383 0.16919 28 A9 0.00425 0.00425 -0.00246 0.18870 29 A10 0.04146 0.04146 -0.00157 0.29801 30 A11 -0.02350 -0.02350 -0.00193 0.31082 31 A12 -0.02453 -0.02453 0.00957 0.33391 32 A13 0.03272 0.03272 0.01247 0.34347 33 A14 -0.01233 -0.01233 -0.00244 0.36013 34 A15 -0.01206 -0.01206 -0.00022 0.36015 35 A16 -0.00975 -0.00975 -0.00178 0.36246 36 A17 0.09440 0.09440 -0.00030 0.36247 37 A18 -0.01087 -0.01087 0.00102 0.37161 38 A19 0.05774 0.05774 0.00257 0.37223 39 A20 -0.02356 -0.02356 0.00038 0.37230 40 A21 -0.02196 -0.02196 -0.00018 0.37230 41 A22 -0.02077 -0.02077 0.00570 0.38859 42 A23 0.06983 0.06983 -0.03031 0.42870 43 A24 0.07720 0.07720 0.000001000.00000 44 A25 -0.01883 -0.01883 0.000001000.00000 45 A26 0.04957 0.04957 0.000001000.00000 46 A27 -0.07184 -0.07184 0.000001000.00000 47 A28 0.02191 0.02191 0.000001000.00000 48 A29 -0.00372 -0.00372 0.000001000.00000 49 A30 0.00507 0.00507 0.000001000.00000 50 A31 -0.05607 -0.05607 0.000001000.00000 51 A32 -0.08972 -0.08972 0.000001000.00000 52 A33 0.04984 0.04984 0.000001000.00000 53 A34 0.08897 0.08897 0.000001000.00000 54 A35 -0.01668 -0.01668 0.000001000.00000 55 A36 0.09419 0.09419 0.000001000.00000 56 A37 0.07871 0.07871 0.000001000.00000 57 A38 0.01783 0.01783 0.000001000.00000 58 A39 0.02500 0.02500 0.000001000.00000 59 A40 0.09100 0.09100 0.000001000.00000 60 D1 0.19740 0.19740 0.000001000.00000 61 D2 0.19357 0.19357 0.000001000.00000 62 D3 0.06073 0.06073 0.000001000.00000 63 D4 0.05690 0.05690 0.000001000.00000 64 D5 -0.11765 -0.11765 0.000001000.00000 65 D6 0.02052 0.02052 0.000001000.00000 66 D7 0.01309 0.01309 0.000001000.00000 67 D8 0.00905 0.00905 0.000001000.00000 68 D9 0.01699 0.01699 0.000001000.00000 69 D10 0.01295 0.01295 0.000001000.00000 70 D11 -0.04783 -0.04783 0.000001000.00000 71 D12 -0.04628 -0.04628 0.000001000.00000 72 D13 -0.18364 -0.18364 0.000001000.00000 73 D14 -0.05215 -0.05215 0.000001000.00000 74 D15 -0.04387 -0.04387 0.000001000.00000 75 D16 -0.04232 -0.04232 0.000001000.00000 76 D17 -0.17968 -0.17968 0.000001000.00000 77 D18 -0.04819 -0.04819 0.000001000.00000 78 D19 -0.02153 -0.02153 0.000001000.00000 79 D20 -0.02323 -0.02323 0.000001000.00000 80 D21 -0.01245 -0.01245 0.000001000.00000 81 D22 -0.01415 -0.01415 0.000001000.00000 82 D23 0.06000 0.06000 0.000001000.00000 83 D24 0.07739 0.07739 0.000001000.00000 84 D25 0.27747 0.27747 0.000001000.00000 85 D26 0.04722 0.04722 0.000001000.00000 86 D27 0.06461 0.06461 0.000001000.00000 87 D28 0.26469 0.26469 0.000001000.00000 88 D29 0.11272 0.11272 0.000001000.00000 89 D30 0.13011 0.13011 0.000001000.00000 90 D31 0.33019 0.33019 0.000001000.00000 91 D32 -0.02092 -0.02092 0.000001000.00000 92 D33 -0.00353 -0.00353 0.000001000.00000 93 D34 0.19655 0.19655 0.000001000.00000 94 D35 -0.04803 -0.04803 0.000001000.00000 95 D36 -0.16316 -0.16316 0.000001000.00000 96 D37 -0.23502 -0.23502 0.000001000.00000 97 D38 0.06157 0.06157 0.000001000.00000 98 D39 0.05774 0.05774 0.000001000.00000 99 D40 -0.08844 -0.08844 0.000001000.00000 100 D41 -0.15436 -0.15436 0.000001000.00000 101 D42 -0.21050 -0.21050 0.000001000.00000 102 D43 -0.07221 -0.07221 0.000001000.00000 103 D44 -0.13814 -0.13814 0.000001000.00000 104 D45 -0.19427 -0.19427 0.000001000.00000 105 D46 -0.09686 -0.09686 0.000001000.00000 106 D47 -0.16278 -0.16278 0.000001000.00000 107 D48 -0.21891 -0.21891 0.000001000.00000 108 D49 -0.01012 -0.01012 0.000001000.00000 109 D50 -0.00103 -0.00103 0.000001000.00000 110 D51 -0.03475 -0.03475 0.000001000.00000 111 D52 -0.03645 -0.03645 0.000001000.00000 112 D53 -0.02334 -0.02334 0.000001000.00000 113 D54 0.07485 0.07485 0.000001000.00000 114 D55 0.12757 0.12757 0.000001000.00000 115 D56 -0.00607 -0.00607 0.000001000.00000 RFO step: Lambda0=3.128829592D-02 Lambda=-1.57054594D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.01940317 RMS(Int)= 0.00056261 Iteration 2 RMS(Cart)= 0.00045549 RMS(Int)= 0.00024974 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00024974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69007 0.01274 0.00000 -0.01021 -0.01018 2.67989 R2 2.00210 0.00811 0.00000 0.00421 0.00450 2.00659 R3 2.03794 -0.00259 0.00000 0.00017 0.00017 2.03811 R4 2.62954 -0.06185 0.00000 -0.00776 -0.00794 2.62160 R5 2.04147 -0.00344 0.00000 0.00012 0.00012 2.04159 R6 2.68666 0.01425 0.00000 -0.00847 -0.00869 2.67797 R7 2.04099 -0.00374 0.00000 0.00004 0.00004 2.04103 R8 3.54802 -0.01441 0.00000 0.03007 0.03011 3.57813 R9 2.03755 -0.00279 0.00000 0.00014 0.00014 2.03768 R10 2.02484 0.00000 0.00000 0.00086 0.00081 2.02565 R11 4.03358 0.00835 0.00000 0.01262 0.01264 4.04622 R12 2.71629 0.01235 0.00000 -0.00910 -0.00894 2.70734 R13 3.90109 0.00705 0.00000 0.00451 0.00447 3.90557 R14 2.02416 0.00168 0.00000 0.00050 0.00050 2.02466 R15 2.01576 -0.00209 0.00000 -0.00037 -0.00037 2.01539 R16 3.99320 0.00132 0.00000 0.00164 0.00158 3.99478 R17 2.02903 0.00457 0.00000 0.00115 0.00115 2.03018 R18 2.02317 0.00072 0.00000 0.00018 0.00018 2.02335 R19 3.68692 -0.01507 0.00000 0.03250 0.03254 3.71946 A1 2.14773 -0.00230 0.00000 0.00281 0.00286 2.15059 A2 2.03447 -0.00405 0.00000 0.00509 0.00494 2.03941 A3 1.99648 -0.00034 0.00000 -0.00012 -0.00017 1.99631 A4 2.20006 -0.00495 0.00000 -0.00432 -0.00433 2.19572 A5 2.05716 0.00167 0.00000 0.00200 0.00197 2.05913 A6 2.02522 0.00315 0.00000 0.00186 0.00184 2.02706 A7 2.19524 -0.00535 0.00000 -0.00343 -0.00371 2.19153 A8 2.02815 0.00373 0.00000 0.00162 0.00172 2.02987 A9 2.05895 0.00144 0.00000 0.00134 0.00145 2.06040 A10 1.73502 0.01462 0.00000 0.00025 0.00033 1.73535 A11 2.03257 -0.00487 0.00000 0.00417 0.00419 2.03676 A12 2.14323 0.00017 0.00000 0.00434 0.00419 2.14742 A13 1.53233 0.01262 0.00000 0.00162 0.00172 1.53404 A14 1.94379 -0.00964 0.00000 -0.00360 -0.00362 1.94017 A15 2.00270 -0.00290 0.00000 -0.00137 -0.00140 2.00130 A16 1.61823 -0.00759 0.00000 -0.00119 -0.00120 1.61703 A17 1.98161 0.00904 0.00000 -0.01414 -0.01414 1.96747 A18 1.96409 -0.01240 0.00000 -0.00187 -0.00164 1.96245 A19 1.64138 0.00934 0.00000 -0.00977 -0.00990 1.63148 A20 1.74046 -0.01299 0.00000 -0.00099 -0.00078 1.73968 A21 2.01707 -0.00312 0.00000 0.00358 0.00352 2.02060 A22 2.06898 0.00130 0.00000 0.00712 0.00702 2.07600 A23 1.29225 0.00987 0.00000 -0.00894 -0.00901 1.28323 A24 2.07595 0.01190 0.00000 -0.00904 -0.00908 2.06687 A25 2.09006 -0.00279 0.00000 -0.00175 -0.00184 2.08821 A26 1.96502 -0.00744 0.00000 -0.01992 -0.02030 1.94471 A27 1.89218 0.00169 0.00000 0.02998 0.03030 1.92248 A28 2.24823 -0.00844 0.00000 -0.01915 -0.02029 2.22794 A29 1.03146 0.00935 0.00000 0.01811 0.01882 1.05028 A30 1.99749 0.01440 0.00000 0.01121 0.00974 2.00723 A31 1.95779 0.00058 0.00000 0.01431 0.01431 1.97210 A32 1.16168 -0.00861 0.00000 0.01538 0.01539 1.17707 A33 1.72385 0.01528 0.00000 0.00237 0.00246 1.72631 A34 1.45838 0.00608 0.00000 -0.01536 -0.01539 1.44299 A35 1.96558 -0.00831 0.00000 -0.00405 -0.00410 1.96148 A36 1.46832 0.01058 0.00000 -0.01179 -0.01179 1.45653 A37 1.54409 0.01232 0.00000 -0.00748 -0.00748 1.53661 A38 2.03970 -0.00918 0.00000 -0.01295 -0.01334 2.02636 A39 1.51725 0.01099 0.00000 0.00732 0.00729 1.52453 A40 1.66464 0.01158 0.00000 -0.01873 -0.01934 1.64530 D1 0.70490 0.01484 0.00000 -0.03182 -0.03186 0.67304 D2 -2.48005 0.01109 0.00000 -0.04499 -0.04506 -2.52511 D3 -2.93943 -0.00029 0.00000 -0.01438 -0.01438 -2.95380 D4 0.15881 -0.00404 0.00000 -0.02756 -0.02758 0.13123 D5 -1.68059 -0.02224 0.00000 0.00716 0.00711 -1.67348 D6 1.95389 -0.00646 0.00000 -0.01127 -0.01129 1.94260 D7 0.04614 0.00185 0.00000 -0.00427 -0.00440 0.04174 D8 -3.14066 -0.00284 0.00000 -0.01689 -0.01699 3.12553 D9 -3.05280 0.00556 0.00000 0.00869 0.00858 -3.04422 D10 0.04358 0.00088 0.00000 -0.00393 -0.00400 0.03958 D11 0.89601 0.00412 0.00000 0.01372 0.01371 0.90973 D12 2.98471 -0.00014 0.00000 0.01150 0.01153 2.99624 D13 -0.65821 -0.01799 0.00000 0.02704 0.02702 -0.63119 D14 1.38006 0.00197 0.00000 0.01211 0.01210 1.39216 D15 -2.19965 0.00882 0.00000 0.02654 0.02649 -2.17316 D16 -0.11095 0.00457 0.00000 0.02432 0.02431 -0.08664 D17 2.52931 -0.01328 0.00000 0.03986 0.03980 2.56911 D18 -1.71560 0.00668 0.00000 0.02493 0.02488 -1.69072 D19 -0.90509 -0.00661 0.00000 -0.00267 -0.00259 -0.90768 D20 -2.99693 -0.00397 0.00000 -0.00104 -0.00095 -2.99788 D21 -3.05802 -0.00498 0.00000 -0.00603 -0.00601 -3.06403 D22 1.13332 -0.00234 0.00000 -0.00441 -0.00437 1.12895 D23 -0.35693 0.00386 0.00000 -0.00829 -0.00843 -0.36536 D24 -1.46347 -0.00566 0.00000 -0.03382 -0.03361 -1.49708 D25 2.35694 0.00321 0.00000 -0.08389 -0.08346 2.27348 D26 0.15945 0.00113 0.00000 -0.00945 -0.00962 0.14983 D27 -0.94709 -0.00840 0.00000 -0.03498 -0.03481 -0.98190 D28 2.87332 0.00047 0.00000 -0.08505 -0.08465 2.78866 D29 1.50096 0.00602 0.00000 -0.01960 -0.01978 1.48118 D30 0.39441 -0.00350 0.00000 -0.04512 -0.04496 0.34945 D31 -2.06836 0.00537 0.00000 -0.09520 -0.09481 -2.16317 D32 -2.12172 -0.00441 0.00000 -0.00148 -0.00169 -2.12341 D33 3.05492 -0.01393 0.00000 -0.02701 -0.02688 3.02805 D34 0.59215 -0.00506 0.00000 -0.07708 -0.07672 0.51543 D35 1.83220 -0.00594 0.00000 0.00767 0.00760 1.83980 D36 -2.72989 0.00323 0.00000 0.06076 0.06030 -2.66959 D37 -0.94643 -0.00033 0.00000 0.07843 0.07914 -0.86730 D38 -0.83085 -0.00202 0.00000 -0.01528 -0.01533 -0.84618 D39 2.26739 -0.00577 0.00000 -0.02845 -0.02854 2.23885 D40 0.58548 -0.00415 0.00000 0.01979 0.01996 0.60544 D41 2.48988 0.00235 0.00000 0.05584 0.05605 2.54593 D42 -1.83857 0.00358 0.00000 0.07116 0.07129 -1.76727 D43 -1.55338 -0.00195 0.00000 0.01874 0.01883 -1.53455 D44 0.35102 0.00454 0.00000 0.05478 0.05491 0.40594 D45 2.30576 0.00578 0.00000 0.07011 0.07016 2.37592 D46 2.74405 -0.00355 0.00000 0.02534 0.02536 2.76941 D47 -1.63473 0.00295 0.00000 0.06138 0.06144 -1.57329 D48 0.32000 0.00418 0.00000 0.07671 0.07669 0.39669 D49 1.19674 -0.00208 0.00000 0.00130 0.00136 1.19810 D50 -0.95619 -0.00045 0.00000 -0.00206 -0.00207 -0.95826 D51 1.23012 -0.00529 0.00000 0.00018 0.00015 1.23027 D52 -0.86172 -0.00266 0.00000 0.00181 0.00178 -0.85994 D53 -2.95124 -0.00077 0.00000 0.00415 0.00409 -2.94715 D54 0.21294 0.00472 0.00000 -0.01384 -0.01398 0.19895 D55 2.07082 0.00689 0.00000 -0.02514 -0.02533 2.04549 D56 -1.55185 -0.00355 0.00000 -0.00703 -0.00725 -1.55910 Item Value Threshold Converged? Maximum Force 0.061845 0.000450 NO RMS Force 0.009491 0.000300 NO Maximum Displacement 0.104907 0.001800 NO RMS Displacement 0.019483 0.001200 NO Predicted change in Energy= 4.558112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031124 0.193426 0.061389 2 6 0 0.004782 -0.088115 1.450832 3 6 0 1.144820 -0.137161 2.239812 4 6 0 2.464327 0.133161 1.799295 5 6 0 2.181391 1.821405 0.989985 6 6 0 1.103119 1.801937 0.046863 7 1 0 -0.935397 -0.231048 1.963487 8 1 0 0.992940 -0.351218 3.287504 9 1 0 0.698719 -0.161797 -0.623197 10 1 0 -1.001413 0.371111 -0.374709 11 1 0 3.227025 0.188787 2.559503 12 1 0 2.822140 -0.136604 0.825527 13 1 0 3.166569 1.858292 0.570500 14 1 0 2.007733 2.218550 1.964428 15 1 0 1.458566 1.481809 -0.915091 16 1 0 0.277703 2.480927 -0.016999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418135 0.000000 3 C 2.497531 1.387293 0.000000 4 C 3.041583 2.493944 1.417120 0.000000 5 C 2.899626 2.931940 2.544116 1.893463 0.000000 6 C 1.968255 2.598032 2.927604 2.776458 1.432665 7 H 2.148456 1.080362 2.100589 3.423118 3.856766 8 H 3.428289 2.102152 1.080067 2.148109 3.378062 9 H 1.061844 2.188281 2.897660 3.012115 2.955294 10 H 1.078523 2.134459 3.420581 4.098081 3.754461 11 H 4.105622 3.418871 2.131671 1.078294 2.494430 12 H 2.972195 2.886324 2.193993 1.071926 2.066737 13 H 3.640909 3.815807 3.294830 2.231402 1.071403 14 H 3.446684 3.097789 2.523853 2.141167 1.066500 15 H 2.198322 3.189944 3.559904 3.193477 2.065699 16 H 2.309584 2.971361 3.563632 3.686767 2.252335 6 7 8 9 10 6 C 0.000000 7 H 3.458616 0.000000 8 H 3.892296 2.342210 0.000000 9 H 2.113947 3.060402 3.926324 0.000000 10 H 2.579542 2.415391 4.232139 1.798940 0.000000 11 H 3.664231 4.225785 2.410960 4.079806 5.150003 12 H 2.705419 3.927207 3.074632 2.570671 4.039542 13 H 2.129601 4.809562 4.121736 3.405283 4.525174 14 H 2.160775 3.829171 3.063339 3.751716 4.235511 15 H 1.074328 4.117177 4.608535 1.834124 2.752664 16 H 1.070708 3.570539 4.410482 2.743851 2.493074 11 12 13 14 15 11 H 0.000000 12 H 1.810106 0.000000 13 H 2.597506 2.040412 0.000000 14 H 2.441460 2.739910 1.848168 0.000000 15 H 4.107573 2.740136 2.294775 3.022582 0.000000 16 H 4.537705 3.746395 3.013034 2.643464 1.788642 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581251 -0.020951 0.395593 2 6 0 0.899247 -1.098225 -0.225260 3 6 0 -0.467739 -1.329564 -0.176101 4 6 0 -1.421551 -0.500159 0.464648 5 6 0 -0.967304 1.160692 -0.323028 6 6 0 0.429618 1.456946 -0.207388 7 1 0 1.475732 -1.779558 -0.834054 8 1 0 -0.827179 -2.191118 -0.719308 9 1 0 1.326286 0.352586 1.356309 10 1 0 2.613994 0.124758 0.120960 11 1 0 -2.460010 -0.738579 0.298887 12 1 0 -1.222571 0.019312 1.380936 13 1 0 -1.616634 1.718093 0.321625 14 1 0 -1.339884 0.782384 -1.247955 15 1 0 0.630437 1.931811 0.735137 16 1 0 1.098695 1.767879 -0.983321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4018290 4.1810616 2.4673656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6337762000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.589307943 A.U. after 11 cycles Convg = 0.8730D-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 0.037308800 0.050091426 0.012235174 2 6 0.027626920 -0.027348795 0.041745945 3 6 -0.050901326 -0.028422424 -0.013642742 4 6 -0.011291582 0.040567155 -0.042171524 5 6 0.006750632 -0.032023990 0.050930666 6 6 -0.033087163 -0.042470765 -0.038524114 7 1 0.002376338 0.003284186 -0.002227293 8 1 0.001398883 0.005185391 -0.002614507 9 1 -0.004573742 -0.031102453 0.000187558 10 1 0.004094259 0.003636014 -0.000917999 11 1 0.000320124 0.004021524 -0.004600092 12 1 0.000393848 -0.034020692 0.005983066 13 1 0.001240714 0.019156592 0.001228756 14 1 0.004302426 0.031548951 -0.006684762 15 1 0.004417164 0.024727813 -0.010002128 16 1 0.009623704 0.013170066 0.009073995 ------------------------------------------------------------------- Cartesian Forces: Max 0.050930666 RMS 0.023850194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055115885 RMS 0.008738472 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.00497 0.01611 0.01750 0.01773 0.02046 Eigenvalues --- 0.03012 0.03498 0.04449 0.04576 0.04769 Eigenvalues --- 0.05256 0.05578 0.05824 0.06182 0.06849 Eigenvalues --- 0.07337 0.07878 0.08621 0.09243 0.09709 Eigenvalues --- 0.10074 0.10182 0.11438 0.15287 0.15985 Eigenvalues --- 0.15991 0.16892 0.18838 0.29919 0.31196 Eigenvalues --- 0.33462 0.34418 0.36015 0.36015 0.36247 Eigenvalues --- 0.36247 0.37151 0.37226 0.37230 0.37230 Eigenvalues --- 0.38879 0.429131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.03730 0.00783 0.00056 -0.02609 0.00066 R6 R7 R8 R9 R10 1 0.03313 0.00000 -0.15185 -0.00024 0.00329 R11 R12 R13 R14 R15 1 -0.05303 0.04229 -0.02837 0.00150 0.00489 R16 R17 R18 R19 A1 1 -0.04464 0.00953 0.00226 -0.15975 -0.01820 A2 A3 A4 A5 A6 1 -0.02341 -0.00287 0.01198 0.00103 -0.01250 A7 A8 A9 A10 A11 1 0.00913 -0.01164 0.00307 0.01780 -0.02078 A12 A13 A14 A15 A16 1 -0.00635 0.00449 0.00579 -0.00837 0.00085 A17 A18 A19 A20 A21 1 0.06541 -0.00296 0.03896 -0.02046 -0.02843 A22 A23 A24 A25 A26 1 -0.00515 0.03687 0.05335 -0.00242 0.08859 A27 A28 A29 A30 A31 1 -0.03345 0.00344 -0.03572 -0.01605 -0.04202 A32 A33 A34 A35 A36 1 -0.06132 0.03281 0.04904 0.01326 0.05446 A37 A38 A39 A40 D1 1 0.04288 0.03459 0.01116 0.05620 0.16979 D2 D3 D4 D5 D6 1 0.18064 0.06460 0.07546 -0.07203 0.03585 D7 D8 D9 D10 D11 1 0.01054 0.02241 -0.00051 0.01136 -0.05644 D12 D13 D14 D15 D16 1 -0.04733 -0.13245 -0.05095 -0.06806 -0.05895 D17 D18 D19 D20 D21 1 -0.14408 -0.06258 -0.02968 -0.01670 -0.01834 D22 D23 D24 D25 D26 1 -0.00535 0.08209 0.11042 0.25383 0.08269 D27 D28 D29 D30 D31 1 0.11102 0.25442 0.11273 0.14106 0.28447 D32 D33 D34 D35 D36 1 0.03277 0.06110 0.20450 -0.08175 -0.17624 D37 D38 D39 D40 D41 1 -0.23140 0.09185 0.10271 -0.14544 -0.17247 D42 D43 D44 D45 D46 1 -0.21499 -0.13038 -0.15741 -0.19993 -0.14707 D47 D48 D49 D50 D51 1 -0.17409 -0.21661 -0.01625 -0.00490 -0.02992 D52 D53 D54 D55 D56 1 -0.01693 -0.01648 0.12062 0.15126 0.07129 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04951 0.03730 0.01559 -0.00497 2 R2 -0.00889 0.00783 0.00230 0.01611 3 R3 -0.00404 0.00056 -0.00141 0.01750 4 R4 -0.03728 -0.02609 -0.00092 0.01773 5 R5 -0.00507 0.00066 -0.00035 0.02046 6 R6 0.04550 0.03313 -0.00385 0.03012 7 R7 -0.00515 0.00000 0.00827 0.03498 8 R8 -0.14103 -0.15185 0.00160 0.04449 9 R9 -0.00410 -0.00024 -0.02553 0.04576 10 R10 -0.00554 0.00329 0.02201 0.04769 11 R11 0.02271 -0.05303 -0.01682 0.05256 12 R12 0.04409 0.04229 0.00766 0.05578 13 R13 0.05575 -0.02837 0.00806 0.05824 14 R14 0.00037 0.00150 0.00506 0.06182 15 R15 -0.00095 0.00489 -0.00891 0.06849 16 R16 0.02106 -0.04464 -0.00004 0.07337 17 R17 0.00114 0.00953 0.01062 0.07878 18 R18 0.00019 0.00226 -0.00572 0.08621 19 R19 -0.16563 -0.15975 -0.01067 0.09243 20 A1 -0.02382 -0.01820 -0.03969 0.09709 21 A2 -0.02588 -0.02341 -0.00964 0.10074 22 A3 -0.00974 -0.00287 0.00499 0.10182 23 A4 -0.01120 0.01198 0.00029 0.11438 24 A5 0.00215 0.00103 -0.01082 0.15287 25 A6 0.00872 -0.01250 0.00294 0.15985 26 A7 -0.01513 0.00913 0.00278 0.15991 27 A8 0.01079 -0.01164 0.02678 0.16892 28 A9 0.00397 0.00307 -0.00517 0.18838 29 A10 0.04385 0.01780 -0.00303 0.29919 30 A11 -0.02416 -0.02078 -0.00409 0.31196 31 A12 -0.02319 -0.00635 0.01549 0.33462 32 A13 0.03468 0.00449 0.02236 0.34418 33 A14 -0.01378 0.00579 -0.00235 0.36015 34 A15 -0.01252 -0.00837 -0.00462 0.36015 35 A16 -0.01080 0.00085 -0.00026 0.36247 36 A17 0.09710 0.06541 -0.00391 0.36247 37 A18 -0.01291 -0.00296 0.00224 0.37151 38 A19 0.05971 0.03896 0.00327 0.37226 39 A20 -0.02653 -0.02046 0.00063 0.37230 40 A21 -0.02241 -0.02843 -0.00021 0.37230 41 A22 -0.01928 -0.00515 0.01121 0.38879 42 A23 0.07237 0.03687 -0.05493 0.42913 43 A24 0.08036 0.05335 0.000001000.00000 44 A25 -0.01880 -0.00242 0.000001000.00000 45 A26 0.05023 0.08859 0.000001000.00000 46 A27 -0.06979 -0.03345 0.000001000.00000 47 A28 0.02559 0.00344 0.000001000.00000 48 A29 -0.00368 -0.03572 0.000001000.00000 49 A30 0.01532 -0.01605 0.000001000.00000 50 A31 -0.05574 -0.04202 0.000001000.00000 51 A32 -0.09183 -0.06132 0.000001000.00000 52 A33 0.05347 0.03281 0.000001000.00000 53 A34 0.09070 0.04904 0.000001000.00000 54 A35 -0.01847 0.01326 0.000001000.00000 55 A36 0.09704 0.05446 0.000001000.00000 56 A37 0.08167 0.04288 0.000001000.00000 57 A38 0.01810 0.03459 0.000001000.00000 58 A39 0.02856 0.01116 0.000001000.00000 59 A40 0.09409 0.05620 0.000001000.00000 60 D1 0.20317 0.16979 0.000001000.00000 61 D2 0.19609 0.18064 0.000001000.00000 62 D3 0.06106 0.06460 0.000001000.00000 63 D4 0.05398 0.07546 0.000001000.00000 64 D5 -0.12399 -0.07203 0.000001000.00000 65 D6 0.01890 0.03585 0.000001000.00000 66 D7 0.01353 0.01054 0.000001000.00000 67 D8 0.00599 0.02241 0.000001000.00000 68 D9 0.02067 -0.00051 0.000001000.00000 69 D10 0.01312 0.01136 0.000001000.00000 70 D11 -0.04794 -0.05644 0.000001000.00000 71 D12 -0.04672 -0.04733 0.000001000.00000 72 D13 -0.18947 -0.13245 0.000001000.00000 73 D14 -0.05252 -0.05095 0.000001000.00000 74 D15 -0.04046 -0.06806 0.000001000.00000 75 D16 -0.03925 -0.05895 0.000001000.00000 76 D17 -0.18200 -0.14408 0.000001000.00000 77 D18 -0.04505 -0.06258 0.000001000.00000 78 D19 -0.02438 -0.02968 0.000001000.00000 79 D20 -0.02571 -0.01670 0.000001000.00000 80 D21 -0.01514 -0.01834 0.000001000.00000 81 D22 -0.01647 -0.00535 0.000001000.00000 82 D23 0.06209 0.08209 0.000001000.00000 83 D24 0.07325 0.11042 0.000001000.00000 84 D25 0.27421 0.25383 0.000001000.00000 85 D26 0.04873 0.08269 0.000001000.00000 86 D27 0.05989 0.11102 0.000001000.00000 87 D28 0.26086 0.25442 0.000001000.00000 88 D29 0.11583 0.11273 0.000001000.00000 89 D30 0.12699 0.14106 0.000001000.00000 90 D31 0.32796 0.28447 0.000001000.00000 91 D32 -0.02222 0.03277 0.000001000.00000 92 D33 -0.01106 0.06110 0.000001000.00000 93 D34 0.18990 0.20450 0.000001000.00000 94 D35 -0.04896 -0.08175 0.000001000.00000 95 D36 -0.15816 -0.17624 0.000001000.00000 96 D37 -0.23383 -0.23140 0.000001000.00000 97 D38 0.06248 0.09185 0.000001000.00000 98 D39 0.05540 0.10271 0.000001000.00000 99 D40 -0.09087 -0.14544 0.000001000.00000 100 D41 -0.15216 -0.17247 0.000001000.00000 101 D42 -0.20808 -0.21499 0.000001000.00000 102 D43 -0.07335 -0.13038 0.000001000.00000 103 D44 -0.13464 -0.15741 0.000001000.00000 104 D45 -0.19056 -0.19993 0.000001000.00000 105 D46 -0.09776 -0.14707 0.000001000.00000 106 D47 -0.15905 -0.17409 0.000001000.00000 107 D48 -0.21497 -0.21661 0.000001000.00000 108 D49 -0.01071 -0.01625 0.000001000.00000 109 D50 -0.00147 -0.00490 0.000001000.00000 110 D51 -0.03722 -0.02992 0.000001000.00000 111 D52 -0.03855 -0.01693 0.000001000.00000 112 D53 -0.02355 -0.01648 0.000001000.00000 113 D54 0.07748 0.12062 0.000001000.00000 114 D55 0.13123 0.15126 0.000001000.00000 115 D56 -0.00683 0.07129 0.000001000.00000 RFO step: Lambda0=1.330307805D-02 Lambda=-4.53583424D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.291 Iteration 1 RMS(Cart)= 0.02321985 RMS(Int)= 0.00050596 Iteration 2 RMS(Cart)= 0.00046707 RMS(Int)= 0.00022892 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00022892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67989 0.01217 0.00000 -0.00137 -0.00127 2.67862 R2 2.00659 0.00565 0.00000 0.00080 0.00103 2.00763 R3 2.03811 -0.00271 0.00000 -0.00208 -0.00208 2.03604 R4 2.62160 -0.05512 0.00000 -0.02568 -0.02580 2.59580 R5 2.04159 -0.00356 0.00000 -0.00274 -0.00274 2.03885 R6 2.67797 0.01321 0.00000 0.00020 -0.00004 2.67793 R7 2.04103 -0.00376 0.00000 -0.00271 -0.00271 2.03832 R8 3.57813 -0.01260 0.00000 0.02111 0.02118 3.59930 R9 2.03768 -0.00281 0.00000 -0.00194 -0.00194 2.03574 R10 2.02565 -0.00087 0.00000 -0.00249 -0.00261 2.02303 R11 4.04622 0.00858 0.00000 0.04232 0.04238 4.08860 R12 2.70734 0.01126 0.00000 -0.00311 -0.00301 2.70433 R13 3.90557 0.00750 0.00000 0.03857 0.03854 3.94411 R14 2.02466 0.00132 0.00000 0.00055 0.00055 2.02521 R15 2.01539 -0.00244 0.00000 -0.00250 -0.00253 2.01287 R16 3.99478 0.00217 0.00000 0.02474 0.02474 4.01952 R17 2.03018 0.00305 0.00000 -0.00029 -0.00029 2.02990 R18 2.02335 0.00039 0.00000 -0.00031 -0.00031 2.02303 R19 3.71946 -0.01323 0.00000 0.01630 0.01626 3.73572 A1 2.15059 -0.00186 0.00000 -0.00057 -0.00053 2.15006 A2 2.03941 -0.00381 0.00000 0.00098 0.00092 2.04033 A3 1.99631 -0.00041 0.00000 -0.00327 -0.00324 1.99307 A4 2.19572 -0.00487 0.00000 -0.01556 -0.01553 2.18019 A5 2.05913 0.00124 0.00000 0.00376 0.00364 2.06277 A6 2.02706 0.00346 0.00000 0.01083 0.01072 2.03778 A7 2.19153 -0.00563 0.00000 -0.01573 -0.01604 2.17549 A8 2.02987 0.00419 0.00000 0.01138 0.01143 2.04130 A9 2.06040 0.00122 0.00000 0.00334 0.00342 2.06382 A10 1.73535 0.01378 0.00000 0.01671 0.01686 1.75221 A11 2.03676 -0.00455 0.00000 -0.00023 -0.00013 2.03663 A12 2.14742 0.00013 0.00000 -0.00254 -0.00292 2.14449 A13 1.53404 0.01196 0.00000 0.01838 0.01855 1.55260 A14 1.94017 -0.00920 0.00000 -0.01401 -0.01403 1.92614 A15 2.00130 -0.00255 0.00000 -0.00466 -0.00460 1.99670 A16 1.61703 -0.00716 0.00000 -0.00838 -0.00843 1.60860 A17 1.96747 0.00852 0.00000 0.00524 0.00524 1.97270 A18 1.96245 -0.01101 0.00000 -0.00948 -0.00935 1.95311 A19 1.63148 0.00860 0.00000 0.00301 0.00289 1.63437 A20 1.73968 -0.01164 0.00000 -0.00851 -0.00836 1.73132 A21 2.02060 -0.00293 0.00000 0.00252 0.00257 2.02316 A22 2.07600 0.00106 0.00000 0.00244 0.00240 2.07840 A23 1.28323 0.00950 0.00000 0.00963 0.00949 1.29272 A24 2.06687 0.01094 0.00000 0.00825 0.00827 2.07515 A25 2.08821 -0.00250 0.00000 -0.00939 -0.00944 2.07878 A26 1.94471 -0.00746 0.00000 -0.03286 -0.03312 1.91160 A27 1.92248 0.00087 0.00000 0.01557 0.01609 1.93857 A28 2.22794 -0.00704 0.00000 -0.01688 -0.01728 2.21066 A29 1.05028 0.00937 0.00000 0.03410 0.03475 1.08503 A30 2.00723 0.01293 0.00000 0.02513 0.02402 2.03125 A31 1.97210 0.00061 0.00000 0.00728 0.00711 1.97920 A32 1.17707 -0.00796 0.00000 -0.00264 -0.00268 1.17439 A33 1.72631 0.01431 0.00000 0.01756 0.01758 1.74389 A34 1.44299 0.00619 0.00000 0.00556 0.00552 1.44852 A35 1.96148 -0.00820 0.00000 -0.01875 -0.01877 1.94271 A36 1.45653 0.01012 0.00000 0.01166 0.01166 1.46819 A37 1.53661 0.01159 0.00000 0.01414 0.01417 1.55078 A38 2.02636 -0.00874 0.00000 -0.02039 -0.02072 2.00564 A39 1.52453 0.01026 0.00000 0.01878 0.01885 1.54338 A40 1.64530 0.01062 0.00000 0.00181 0.00149 1.64679 D1 0.67304 0.01420 0.00000 -0.00443 -0.00449 0.66855 D2 -2.52511 0.01059 0.00000 -0.02557 -0.02565 -2.55076 D3 -2.95380 -0.00020 0.00000 -0.01200 -0.01200 -2.96580 D4 0.13123 -0.00381 0.00000 -0.03313 -0.03316 0.09807 D5 -1.67348 -0.02124 0.00000 -0.02465 -0.02462 -1.69810 D6 1.94260 -0.00632 0.00000 -0.01829 -0.01832 1.92428 D7 0.04174 0.00164 0.00000 -0.00224 -0.00243 0.03931 D8 3.12553 -0.00291 0.00000 -0.02317 -0.02335 3.10218 D9 -3.04422 0.00525 0.00000 0.01874 0.01865 -3.02557 D10 0.03958 0.00071 0.00000 -0.00219 -0.00227 0.03731 D11 0.90973 0.00378 0.00000 0.01538 0.01534 0.92507 D12 2.99624 -0.00031 0.00000 0.00947 0.00956 3.00581 D13 -0.63119 -0.01730 0.00000 -0.00906 -0.00908 -0.64027 D14 1.39216 0.00161 0.00000 0.00962 0.00967 1.40184 D15 -2.17316 0.00832 0.00000 0.03641 0.03628 -2.13687 D16 -0.08664 0.00423 0.00000 0.03050 0.03050 -0.05614 D17 2.56911 -0.01276 0.00000 0.01197 0.01186 2.58097 D18 -1.69072 0.00615 0.00000 0.03065 0.03061 -1.66010 D19 -0.90768 -0.00623 0.00000 -0.00496 -0.00485 -0.91253 D20 -2.99788 -0.00395 0.00000 -0.00642 -0.00634 -3.00423 D21 -3.06403 -0.00465 0.00000 -0.00791 -0.00786 -3.07189 D22 1.12895 -0.00238 0.00000 -0.00937 -0.00935 1.11961 D23 -0.36536 0.00356 0.00000 -0.01082 -0.01098 -0.37634 D24 -1.49708 -0.00529 0.00000 -0.04502 -0.04482 -1.54190 D25 2.27348 0.00369 0.00000 -0.06018 -0.05980 2.21368 D26 0.14983 0.00071 0.00000 -0.01850 -0.01860 0.13123 D27 -0.98190 -0.00814 0.00000 -0.05269 -0.05243 -1.03433 D28 2.78866 0.00084 0.00000 -0.06786 -0.06741 2.72125 D29 1.48118 0.00581 0.00000 -0.01152 -0.01173 1.46945 D30 0.34945 -0.00305 0.00000 -0.04571 -0.04556 0.30389 D31 -2.16317 0.00593 0.00000 -0.06088 -0.06054 -2.22372 D32 -2.12341 -0.00451 0.00000 -0.02381 -0.02404 -2.14745 D33 3.02805 -0.01337 0.00000 -0.05800 -0.05787 2.97018 D34 0.51543 -0.00438 0.00000 -0.07317 -0.07286 0.44257 D35 1.83980 -0.00502 0.00000 0.01502 0.01516 1.85496 D36 -2.66959 0.00243 0.00000 0.05971 0.05880 -2.61079 D37 -0.86730 0.00020 0.00000 0.06816 0.06909 -0.79821 D38 -0.84618 -0.00229 0.00000 -0.02242 -0.02246 -0.86864 D39 2.23885 -0.00590 0.00000 -0.04356 -0.04362 2.19523 D40 0.60544 -0.00280 0.00000 0.03324 0.03348 0.63892 D41 2.54593 0.00217 0.00000 0.05738 0.05774 2.60367 D42 -1.76727 0.00321 0.00000 0.06581 0.06611 -1.70117 D43 -1.53455 -0.00081 0.00000 0.03416 0.03414 -1.50041 D44 0.40594 0.00415 0.00000 0.05830 0.05840 0.46434 D45 2.37592 0.00520 0.00000 0.06673 0.06677 2.44268 D46 2.76941 -0.00249 0.00000 0.03623 0.03619 2.80560 D47 -1.57329 0.00248 0.00000 0.06037 0.06046 -1.51283 D48 0.39669 0.00352 0.00000 0.06880 0.06882 0.46551 D49 1.19810 -0.00199 0.00000 0.00229 0.00231 1.20040 D50 -0.95826 -0.00041 0.00000 -0.00066 -0.00070 -0.95895 D51 1.23027 -0.00526 0.00000 -0.00660 -0.00652 1.22375 D52 -0.85994 -0.00298 0.00000 -0.00807 -0.00801 -0.86795 D53 -2.94715 -0.00102 0.00000 0.00064 0.00064 -2.94650 D54 0.19895 0.00367 0.00000 -0.02298 -0.02295 0.17601 D55 2.04549 0.00591 0.00000 -0.02368 -0.02369 2.02180 D56 -1.55910 -0.00440 0.00000 -0.03597 -0.03600 -1.59510 Item Value Threshold Converged? Maximum Force 0.055116 0.000450 NO RMS Force 0.008738 0.000300 NO Maximum Displacement 0.100951 0.001800 NO RMS Displacement 0.023308 0.001200 NO Predicted change in Energy=-8.199416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003841 0.178418 0.070627 2 6 0 0.004000 -0.099353 1.460586 3 6 0 1.129456 -0.145677 2.246771 4 6 0 2.443475 0.122837 1.789143 5 6 0 2.184311 1.828209 0.981487 6 6 0 1.102702 1.816360 0.044501 7 1 0 -0.943952 -0.217861 1.961978 8 1 0 0.983499 -0.332171 3.299085 9 1 0 0.740511 -0.178709 -0.598006 10 1 0 -0.964338 0.347450 -0.387322 11 1 0 3.215372 0.176517 2.538677 12 1 0 2.789857 -0.162377 0.817169 13 1 0 3.169179 1.854177 0.559722 14 1 0 2.024906 2.239372 1.951079 15 1 0 1.443112 1.535230 -0.934754 16 1 0 0.263652 2.481038 0.028387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417464 0.000000 3 C 2.474874 1.373639 0.000000 4 C 2.990944 2.471509 1.417099 0.000000 5 C 2.887816 2.949370 2.570970 1.904670 0.000000 6 C 1.976859 2.623432 2.949627 2.776593 1.431069 7 H 2.148965 1.078912 2.094120 3.408902 3.864427 8 H 3.414452 2.096116 1.078632 2.149066 3.388281 9 H 1.062390 2.187818 2.871433 2.947796 2.933782 10 H 1.077424 2.133559 3.400822 4.049771 3.739020 11 H 4.056428 3.398719 2.130742 1.077268 2.493194 12 H 2.911738 2.859888 2.191113 1.070543 2.087132 13 H 3.621524 3.827034 3.317532 2.244028 1.071693 14 H 3.449557 3.129581 2.564707 2.163595 1.065164 15 H 2.223826 3.237369 3.611915 3.227259 2.075377 16 H 2.318489 2.962605 3.545486 3.662376 2.241320 6 7 8 9 10 6 C 0.000000 7 H 3.464616 0.000000 8 H 3.901629 2.348615 0.000000 9 H 2.127039 3.064713 3.907674 0.000000 10 H 2.572319 2.416444 4.224399 1.796592 0.000000 11 H 3.656962 4.217593 2.412103 4.011222 5.104964 12 H 2.712731 3.905765 3.074356 2.490543 3.975513 13 H 2.130072 4.814303 4.130547 3.372148 4.500342 14 H 2.159731 3.853859 3.084555 3.740938 4.240644 15 H 1.074175 4.142759 4.650142 1.882720 2.739766 16 H 1.070543 3.532865 4.373761 2.773809 2.496592 11 12 13 14 15 11 H 0.000000 12 H 1.805409 0.000000 13 H 2.594791 2.068007 0.000000 14 H 2.453132 2.763929 1.842176 0.000000 15 H 4.129374 2.786544 2.305318 3.026934 0.000000 16 H 4.508328 3.740526 3.019496 2.618617 1.792573 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551648 0.107093 0.407092 2 6 0 0.988898 -1.026957 -0.230439 3 6 0 -0.338824 -1.376233 -0.185242 4 6 0 -1.347334 -0.626232 0.469415 5 6 0 -1.067078 1.085940 -0.316519 6 6 0 0.297760 1.503742 -0.213479 7 1 0 1.628723 -1.629851 -0.855895 8 1 0 -0.634927 -2.246697 -0.749213 9 1 0 1.248033 0.444700 1.367567 10 1 0 2.569323 0.353927 0.153608 11 1 0 -2.364485 -0.946653 0.316973 12 1 0 -1.180199 -0.108407 1.391362 13 1 0 -1.757865 1.576127 0.340030 14 1 0 -1.420442 0.695133 -1.242249 15 1 0 0.472618 2.028255 0.707478 16 1 0 0.928794 1.829345 -1.014629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3532183 4.2214028 2.4754671 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7336209116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.597870561 A.U. after 14 cycles Convg = 0.3317D-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 0.034836226 0.050434587 0.008807182 2 6 0.019247501 -0.023458079 0.033221954 3 6 -0.039467238 -0.024421688 -0.008803796 4 6 -0.008760109 0.041263749 -0.038264372 5 6 0.007525819 -0.035386395 0.047480827 6 6 -0.034596977 -0.042067289 -0.033596192 7 1 0.001529439 0.002435010 -0.002259236 8 1 0.001563101 0.004316215 -0.001911838 9 1 -0.003346577 -0.029717360 0.000589286 10 1 0.003207311 0.003185070 -0.001280576 11 1 0.000910289 0.003439671 -0.003785115 12 1 -0.000014983 -0.031792784 0.004693763 13 1 0.001461661 0.017643602 0.001174409 14 1 0.003795779 0.029232283 -0.005299014 15 1 0.003069412 0.022429223 -0.008530826 16 1 0.009039347 0.012464186 0.007763542 ------------------------------------------------------------------- Cartesian Forces: Max 0.050434587 RMS 0.021938387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041315210 RMS 0.007479010 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.00030 0.01663 0.01759 0.01773 0.02067 Eigenvalues --- 0.03229 0.03467 0.04192 0.04461 0.04731 Eigenvalues --- 0.05315 0.05624 0.05834 0.06221 0.06894 Eigenvalues --- 0.07361 0.07877 0.08426 0.08982 0.09260 Eigenvalues --- 0.09987 0.10229 0.11244 0.15363 0.15971 Eigenvalues --- 0.15986 0.16948 0.18797 0.29917 0.31305 Eigenvalues --- 0.33424 0.34491 0.36015 0.36015 0.36247 Eigenvalues --- 0.36249 0.37063 0.37221 0.37230 0.37230 Eigenvalues --- 0.38868 0.429021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01625 -0.00232 0.00115 0.02279 -0.00080 R6 R7 R8 R9 R10 1 -0.00950 -0.00031 0.02815 0.00252 0.00458 R11 R12 R13 R14 R15 1 0.02864 -0.00285 0.02632 0.00139 0.00439 R16 R17 R18 R19 A1 1 0.01664 -0.00336 -0.00001 0.01069 -0.01878 A2 A3 A4 A5 A6 1 0.03168 0.00570 -0.03117 -0.00177 0.03370 A7 A8 A9 A10 A11 1 -0.02303 0.02892 -0.00601 -0.01007 0.02302 A12 A13 A14 A15 A16 1 -0.02372 0.00872 -0.01187 0.00852 -0.01714 A17 A18 A19 A20 A21 1 -0.00386 0.00333 -0.00962 0.01159 0.01721 A22 A23 A24 A25 A26 1 -0.00463 -0.00763 -0.00283 -0.01157 -0.11437 A27 A28 A29 A30 A31 1 0.01835 -0.01262 0.05638 0.06557 0.02668 A32 A33 A34 A35 A36 1 -0.00175 -0.02685 0.00446 -0.02263 0.00010 A37 A38 A39 A40 D1 1 0.00116 -0.02554 0.00065 -0.01883 -0.10973 D2 D3 D4 D5 D6 1 -0.09615 -0.06430 -0.05072 0.02849 -0.02269 D7 D8 D9 D10 D11 1 -0.01119 -0.01321 -0.02322 -0.02524 0.05107 D12 D13 D14 D15 D16 1 0.04104 0.06171 0.05588 0.05168 0.04165 D17 D18 D19 D20 D21 1 0.06232 0.05649 0.04059 0.02511 0.02506 D22 D23 D24 D25 D26 1 0.00958 -0.10474 -0.13992 -0.20866 -0.10282 D27 D28 D29 D30 D31 1 -0.13800 -0.20674 -0.10508 -0.14026 -0.20900 D32 D33 D34 D35 D36 1 -0.10594 -0.14112 -0.20986 0.14563 0.23200 D37 D38 D39 D40 D41 1 0.25766 -0.09480 -0.08122 0.17867 0.19527 D42 D43 D44 D45 D46 1 0.22202 0.19626 0.21286 0.23960 0.18925 D47 D48 D49 D50 D51 1 0.20585 0.23260 0.03675 0.02122 0.01654 D52 D53 D54 D55 D56 1 0.00106 0.01270 -0.14119 -0.14153 -0.14239 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05116 -0.01625 0.00208 -0.00030 2 R2 -0.00997 -0.00232 0.00187 0.01663 3 R3 -0.00460 0.00115 -0.00177 0.01759 4 R4 -0.04337 0.02279 -0.00149 0.01773 5 R5 -0.00580 -0.00080 -0.00074 0.02067 6 R6 0.04867 -0.00950 -0.00107 0.03229 7 R7 -0.00589 -0.00031 0.01856 0.03467 8 R8 -0.14303 0.02815 -0.03964 0.04192 9 R9 -0.00465 0.00252 0.00154 0.04461 10 R10 -0.00565 0.00458 0.00668 0.04731 11 R11 0.03134 0.02864 -0.01223 0.05315 12 R12 0.04424 -0.00285 0.00383 0.05624 13 R13 0.06551 0.02632 0.00561 0.05834 14 R14 0.00054 0.00139 0.00499 0.06221 15 R15 -0.00121 0.00439 -0.00932 0.06894 16 R16 0.02642 0.01664 -0.00026 0.07361 17 R17 0.00133 -0.00336 0.01293 0.07877 18 R18 0.00017 -0.00001 -0.00890 0.08426 19 R19 -0.16941 0.01069 -0.03043 0.08982 20 A1 -0.02809 -0.01878 0.01382 0.09260 21 A2 -0.02584 0.03168 0.00290 0.09987 22 A3 -0.01002 0.00570 0.00153 0.10229 23 A4 -0.01457 -0.03117 0.00169 0.11244 24 A5 0.00291 -0.00177 -0.00624 0.15363 25 A6 0.01091 0.03370 0.00445 0.15971 26 A7 -0.01716 -0.02303 0.00003 0.15986 27 A8 0.01245 0.02892 0.01863 0.16948 28 A9 0.00388 -0.00601 -0.00413 0.18797 29 A10 0.04934 -0.01007 -0.00296 0.29917 30 A11 -0.02568 0.02302 -0.00406 0.31305 31 A12 -0.02648 -0.02372 0.01567 0.33424 32 A13 0.03970 0.00872 0.01732 0.34491 33 A14 -0.01745 -0.01187 -0.00325 0.36015 34 A15 -0.01415 0.00852 -0.00192 0.36015 35 A16 -0.01271 -0.01714 -0.00027 0.36247 36 A17 0.10225 -0.00386 -0.00258 0.36249 37 A18 -0.01653 0.00333 0.00197 0.37063 38 A19 0.06344 -0.00962 0.00317 0.37221 39 A20 -0.02981 0.01159 0.00037 0.37230 40 A21 -0.02293 0.01721 -0.00008 0.37230 41 A22 -0.01926 -0.00463 0.01275 0.38868 42 A23 0.07749 -0.00763 -0.03974 0.42902 43 A24 0.08539 -0.00283 0.000001000.00000 44 A25 -0.02280 -0.01157 0.000001000.00000 45 A26 0.04796 -0.11437 0.000001000.00000 46 A27 -0.06889 0.01835 0.000001000.00000 47 A28 0.02599 -0.01262 0.000001000.00000 48 A29 0.00000 0.05638 0.000001000.00000 49 A30 0.02758 0.06557 0.000001000.00000 50 A31 -0.05778 0.02668 0.000001000.00000 51 A32 -0.09592 -0.00175 0.000001000.00000 52 A33 0.06048 -0.02685 0.000001000.00000 53 A34 0.09579 0.00446 0.000001000.00000 54 A35 -0.02341 -0.02263 0.000001000.00000 55 A36 0.10395 0.00010 0.000001000.00000 56 A37 0.08829 0.00116 0.000001000.00000 57 A38 0.01646 -0.02554 0.000001000.00000 58 A39 0.03357 0.00065 0.000001000.00000 59 A40 0.09943 -0.01883 0.000001000.00000 60 D1 0.21063 -0.10973 0.000001000.00000 61 D2 0.19925 -0.09615 0.000001000.00000 62 D3 0.06022 -0.06430 0.000001000.00000 63 D4 0.04885 -0.05072 0.000001000.00000 64 D5 -0.13510 0.02849 0.000001000.00000 65 D6 0.01551 -0.02269 0.000001000.00000 66 D7 0.01427 -0.01119 0.000001000.00000 67 D8 0.00177 -0.01321 0.000001000.00000 68 D9 0.02580 -0.02322 0.000001000.00000 69 D10 0.01330 -0.02524 0.000001000.00000 70 D11 -0.04625 0.05107 0.000001000.00000 71 D12 -0.04671 0.04104 0.000001000.00000 72 D13 -0.19849 0.06171 0.000001000.00000 73 D14 -0.05247 0.05588 0.000001000.00000 74 D15 -0.03393 0.05168 0.000001000.00000 75 D16 -0.03440 0.04165 0.000001000.00000 76 D17 -0.18617 0.06232 0.000001000.00000 77 D18 -0.04016 0.05649 0.000001000.00000 78 D19 -0.02801 0.04059 0.000001000.00000 79 D20 -0.02903 0.02511 0.000001000.00000 80 D21 -0.01798 0.02506 0.000001000.00000 81 D22 -0.01900 0.00958 0.000001000.00000 82 D23 0.06341 -0.10474 0.000001000.00000 83 D24 0.06579 -0.13992 0.000001000.00000 84 D25 0.27059 -0.20866 0.000001000.00000 85 D26 0.04795 -0.10282 0.000001000.00000 86 D27 0.05034 -0.13800 0.000001000.00000 87 D28 0.25513 -0.20674 0.000001000.00000 88 D29 0.11929 -0.10508 0.000001000.00000 89 D30 0.12167 -0.14026 0.000001000.00000 90 D31 0.32647 -0.20900 0.000001000.00000 91 D32 -0.02688 -0.10594 0.000001000.00000 92 D33 -0.02449 -0.14112 0.000001000.00000 93 D34 0.18030 -0.20986 0.000001000.00000 94 D35 -0.04931 0.14563 0.000001000.00000 95 D36 -0.15068 0.23200 0.000001000.00000 96 D37 -0.23125 0.25766 0.000001000.00000 97 D38 0.06030 -0.09480 0.000001000.00000 98 D39 0.04893 -0.08122 0.000001000.00000 99 D40 -0.08968 0.17867 0.000001000.00000 100 D41 -0.14728 0.19527 0.000001000.00000 101 D42 -0.20254 0.22202 0.000001000.00000 102 D43 -0.07144 0.19626 0.000001000.00000 103 D44 -0.12903 0.21286 0.000001000.00000 104 D45 -0.18429 0.23960 0.000001000.00000 105 D46 -0.09549 0.18925 0.000001000.00000 106 D47 -0.15308 0.20585 0.000001000.00000 107 D48 -0.20834 0.23260 0.000001000.00000 108 D49 -0.01243 0.03675 0.000001000.00000 109 D50 -0.00240 0.02122 0.000001000.00000 110 D51 -0.03942 0.01654 0.000001000.00000 111 D52 -0.04044 0.00106 0.000001000.00000 112 D53 -0.02384 0.01270 0.000001000.00000 113 D54 0.07714 -0.14119 0.000001000.00000 114 D55 0.13302 -0.14153 0.000001000.00000 115 D56 -0.01314 -0.14239 0.000001000.00000 RFO step: Lambda0=1.932838175D-03 Lambda=-4.40154606D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.02199500 RMS(Int)= 0.00044261 Iteration 2 RMS(Cart)= 0.00041227 RMS(Int)= 0.00022527 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00022527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67862 0.01115 0.00000 0.01350 0.01358 2.69220 R2 2.00763 0.00514 0.00000 0.00338 0.00375 2.01137 R3 2.03604 -0.00182 0.00000 -0.00142 -0.00142 2.03461 R4 2.59580 -0.04132 0.00000 -0.02908 -0.02885 2.56695 R5 2.03885 -0.00266 0.00000 -0.00161 -0.00161 2.03724 R6 2.67793 0.01177 0.00000 0.01194 0.01212 2.69005 R7 2.03832 -0.00282 0.00000 -0.00187 -0.00187 2.03645 R8 3.59930 -0.01370 0.00000 -0.03606 -0.03604 3.56327 R9 2.03574 -0.00181 0.00000 -0.00176 -0.00176 2.03398 R10 2.02303 0.00015 0.00000 -0.00138 -0.00131 2.02172 R11 4.08860 0.00647 0.00000 0.01457 0.01462 4.10322 R12 2.70433 0.01311 0.00000 0.01172 0.01149 2.71582 R13 3.94411 0.00647 0.00000 0.02033 0.02026 3.96437 R14 2.02521 0.00131 0.00000 0.00070 0.00070 2.02591 R15 2.01287 -0.00058 0.00000 -0.00063 -0.00061 2.01225 R16 4.01952 0.00157 0.00000 0.00477 0.00468 4.02421 R17 2.02990 0.00288 0.00000 0.00335 0.00335 2.03324 R18 2.02303 0.00054 0.00000 0.00052 0.00052 2.02355 R19 3.73572 -0.01515 0.00000 -0.04016 -0.04048 3.69524 A1 2.15006 -0.00230 0.00000 -0.00339 -0.00437 2.14569 A2 2.04033 -0.00289 0.00000 -0.01203 -0.01203 2.02830 A3 1.99307 -0.00050 0.00000 -0.00523 -0.00534 1.98773 A4 2.18019 -0.00409 0.00000 -0.00306 -0.00346 2.17673 A5 2.06277 0.00050 0.00000 0.00294 0.00306 2.06583 A6 2.03778 0.00338 0.00000 -0.00118 -0.00107 2.03671 A7 2.17549 -0.00497 0.00000 -0.00601 -0.00629 2.16920 A8 2.04130 0.00405 0.00000 0.00054 0.00063 2.04193 A9 2.06382 0.00064 0.00000 0.00437 0.00444 2.06825 A10 1.75221 0.01080 0.00000 0.02033 0.02024 1.77245 A11 2.03663 -0.00344 0.00000 -0.01014 -0.01009 2.02654 A12 2.14449 -0.00100 0.00000 -0.00101 -0.00184 2.14265 A13 1.55260 0.00912 0.00000 0.01376 0.01375 1.56634 A14 1.92614 -0.00748 0.00000 -0.00747 -0.00750 1.91865 A15 1.99670 -0.00210 0.00000 -0.00862 -0.00881 1.98790 A16 1.60860 -0.00605 0.00000 -0.00279 -0.00267 1.60593 A17 1.97270 0.00908 0.00000 0.02710 0.02703 1.99974 A18 1.95311 -0.00838 0.00000 -0.00812 -0.00858 1.94453 A19 1.63437 0.00724 0.00000 0.01578 0.01592 1.65029 A20 1.73132 -0.00949 0.00000 -0.01498 -0.01510 1.71622 A21 2.02316 -0.00285 0.00000 -0.00986 -0.00973 2.01343 A22 2.07840 0.00065 0.00000 0.00096 0.00079 2.07919 A23 1.29272 0.00803 0.00000 0.02101 0.02111 1.31384 A24 2.07515 0.01032 0.00000 0.02516 0.02516 2.10030 A25 2.07878 -0.00231 0.00000 -0.00739 -0.00791 2.07087 A26 1.91160 -0.00622 0.00000 0.02235 0.02223 1.93383 A27 1.93857 0.00070 0.00000 0.00117 0.00113 1.93970 A28 2.21066 -0.00629 0.00000 -0.01242 -0.01266 2.19800 A29 1.08503 0.00824 0.00000 0.00813 0.00839 1.09341 A30 2.03125 0.01126 0.00000 0.00334 0.00318 2.03443 A31 1.97920 0.00041 0.00000 -0.01156 -0.01202 1.96718 A32 1.17439 -0.00860 0.00000 -0.02244 -0.02252 1.15188 A33 1.74389 0.01162 0.00000 0.03013 0.02997 1.77386 A34 1.44852 0.00688 0.00000 0.02070 0.02078 1.46930 A35 1.94271 -0.00715 0.00000 -0.00770 -0.00756 1.93515 A36 1.46819 0.00991 0.00000 0.02827 0.02841 1.49660 A37 1.55078 0.01054 0.00000 0.02611 0.02632 1.57710 A38 2.00564 -0.00683 0.00000 -0.00135 -0.00180 2.00384 A39 1.54338 0.00903 0.00000 0.02016 0.02004 1.56342 A40 1.64679 0.00887 0.00000 0.02108 0.02166 1.66845 D1 0.66855 0.01346 0.00000 0.07191 0.07176 0.74031 D2 -2.55076 0.01012 0.00000 0.05131 0.05116 -2.49961 D3 -2.96580 0.00019 0.00000 0.02263 0.02279 -2.94301 D4 0.09807 -0.00314 0.00000 0.00203 0.00219 0.10026 D5 -1.69810 -0.01841 0.00000 -0.04949 -0.04916 -1.74727 D6 1.92428 -0.00488 0.00000 0.00034 0.00050 1.92478 D7 0.03931 0.00141 0.00000 0.00322 0.00328 0.04258 D8 3.10218 -0.00284 0.00000 -0.01344 -0.01333 3.08885 D9 -3.02557 0.00481 0.00000 0.02338 0.02340 -3.00217 D10 0.03731 0.00056 0.00000 0.00673 0.00679 0.04410 D11 0.92507 0.00288 0.00000 -0.01453 -0.01437 0.91070 D12 3.00581 -0.00062 0.00000 -0.01484 -0.01488 2.99093 D13 -0.64027 -0.01583 0.00000 -0.06152 -0.06143 -0.70170 D14 1.40184 0.00157 0.00000 -0.01864 -0.01865 1.38319 D15 -2.13687 0.00705 0.00000 0.00249 0.00264 -2.13423 D16 -0.05614 0.00354 0.00000 0.00217 0.00213 -0.05400 D17 2.58097 -0.01167 0.00000 -0.04450 -0.04442 2.53655 D18 -1.66010 0.00573 0.00000 -0.00163 -0.00165 -1.66175 D19 -0.91253 -0.00557 0.00000 -0.02244 -0.02236 -0.93490 D20 -3.00423 -0.00345 0.00000 -0.01682 -0.01675 -3.02097 D21 -3.07189 -0.00420 0.00000 -0.01870 -0.01854 -3.09043 D22 1.11961 -0.00208 0.00000 -0.01308 -0.01293 1.10668 D23 -0.37634 0.00289 0.00000 0.03746 0.03775 -0.33859 D24 -1.54190 -0.00462 0.00000 0.02234 0.02239 -1.51951 D25 2.21368 0.00408 0.00000 0.06620 0.06601 2.27969 D26 0.13123 0.00070 0.00000 0.03060 0.03078 0.16201 D27 -1.03433 -0.00681 0.00000 0.01548 0.01542 -1.01890 D28 2.72125 0.00189 0.00000 0.05934 0.05904 2.78029 D29 1.46945 0.00512 0.00000 0.04658 0.04684 1.51629 D30 0.30389 -0.00239 0.00000 0.03145 0.03149 0.33538 D31 -2.22372 0.00631 0.00000 0.07531 0.07511 -2.14861 D32 -2.14745 -0.00527 0.00000 0.00937 0.00980 -2.13765 D33 2.97018 -0.01278 0.00000 -0.00575 -0.00556 2.96462 D34 0.44257 -0.00408 0.00000 0.03811 0.03806 0.48063 D35 1.85496 -0.00336 0.00000 -0.04145 -0.04185 1.81310 D36 -2.61079 0.00219 0.00000 -0.04838 -0.04841 -2.65920 D37 -0.79821 0.00107 0.00000 -0.06048 -0.06083 -0.85904 D38 -0.86864 -0.00202 0.00000 0.02794 0.02802 -0.84062 D39 2.19523 -0.00535 0.00000 0.00735 0.00742 2.20264 D40 0.63892 -0.00202 0.00000 -0.05221 -0.05211 0.58681 D41 2.60367 0.00208 0.00000 -0.04121 -0.04124 2.56243 D42 -1.70117 0.00316 0.00000 -0.05130 -0.05117 -1.75233 D43 -1.50041 -0.00018 0.00000 -0.05041 -0.05051 -1.55093 D44 0.46434 0.00392 0.00000 -0.03941 -0.03964 0.42470 D45 2.44268 0.00500 0.00000 -0.04950 -0.04957 2.39312 D46 2.80560 -0.00196 0.00000 -0.05222 -0.05218 2.75342 D47 -1.51283 0.00214 0.00000 -0.04122 -0.04130 -1.55413 D48 0.46551 0.00322 0.00000 -0.05131 -0.05123 0.41428 D49 1.20040 -0.00187 0.00000 -0.01122 -0.01138 1.18902 D50 -0.95895 -0.00050 0.00000 -0.00748 -0.00755 -0.96651 D51 1.22375 -0.00514 0.00000 -0.01929 -0.01894 1.20481 D52 -0.86795 -0.00302 0.00000 -0.01367 -0.01332 -0.88127 D53 -2.94650 -0.00144 0.00000 -0.00807 -0.00795 -2.95445 D54 0.17601 0.00340 0.00000 0.04641 0.04613 0.22214 D55 2.02180 0.00563 0.00000 0.05553 0.05523 2.07703 D56 -1.59510 -0.00476 0.00000 0.01832 0.01818 -1.57692 Item Value Threshold Converged? Maximum Force 0.041315 0.000450 NO RMS Force 0.007479 0.000300 NO Maximum Displacement 0.096222 0.001800 NO RMS Displacement 0.021992 0.001200 NO Predicted change in Energy=-1.026481D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003418 0.197138 0.082913 2 6 0 0.009000 -0.115131 1.472865 3 6 0 1.125852 -0.166188 2.244361 4 6 0 2.436797 0.134985 1.778411 5 6 0 2.178085 1.828975 0.991674 6 6 0 1.110803 1.803192 0.029569 7 1 0 -0.935106 -0.237274 1.978789 8 1 0 0.986505 -0.366207 3.294070 9 1 0 0.711580 -0.190396 -0.603737 10 1 0 -0.969427 0.385692 -0.353542 11 1 0 3.205030 0.192992 2.530041 12 1 0 2.793490 -0.168931 0.816653 13 1 0 3.166377 1.883387 0.579802 14 1 0 2.000695 2.255032 1.951303 15 1 0 1.470801 1.511528 -0.941510 16 1 0 0.294836 2.494664 -0.022532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424652 0.000000 3 C 2.465586 1.358371 0.000000 4 C 2.972074 2.459698 1.423514 0.000000 5 C 2.871879 2.952291 2.580134 1.885600 0.000000 6 C 1.955439 2.641408 2.963779 2.756741 1.437150 7 H 2.156641 1.078061 2.079214 3.398302 3.864678 8 H 3.407174 2.082149 1.077643 2.156795 3.397016 9 H 1.064374 2.193526 2.878171 2.959202 2.962065 10 H 1.076671 2.131644 3.382879 4.026219 3.714768 11 H 4.035170 3.380410 2.129227 1.076334 2.469338 12 H 2.914631 2.861275 2.195307 1.069847 2.097852 13 H 3.624629 3.841961 3.336953 2.241843 1.072064 14 H 3.426701 3.132639 2.591050 2.171331 1.064838 15 H 2.224946 3.257620 3.617112 3.197810 2.082840 16 H 2.319202 3.021414 3.592983 3.660530 2.240175 6 7 8 9 10 6 C 0.000000 7 H 3.485499 0.000000 8 H 3.921570 2.332204 0.000000 9 H 2.129518 3.063202 3.911443 0.000000 10 H 2.546260 2.414339 4.206673 1.794507 0.000000 11 H 3.637429 4.198778 2.412115 4.023040 5.077232 12 H 2.709282 3.906105 3.072736 2.520381 3.979511 13 H 2.129454 4.824576 4.144848 3.424525 4.496565 14 H 2.165440 3.851139 3.114884 3.764328 4.198615 15 H 1.075946 4.168314 4.658387 1.893952 2.750987 16 H 1.070818 3.602988 4.434280 2.778673 2.481066 11 12 13 14 15 11 H 0.000000 12 H 1.798903 0.000000 13 H 2.581155 2.099322 0.000000 14 H 2.457106 2.791336 1.837920 0.000000 15 H 4.098507 2.768499 2.308170 3.033472 0.000000 16 H 4.503616 3.747299 2.997035 2.619810 1.787169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524236 0.261433 0.386715 2 6 0 1.076979 -0.945091 -0.224752 3 6 0 -0.196978 -1.413434 -0.171278 4 6 0 -1.274881 -0.734646 0.464146 5 6 0 -1.164820 0.973190 -0.327478 6 6 0 0.153561 1.529455 -0.193898 7 1 0 1.767456 -1.489793 -0.848256 8 1 0 -0.410007 -2.315428 -0.721133 9 1 0 1.229851 0.557796 1.365693 10 1 0 2.505981 0.601919 0.104819 11 1 0 -2.255221 -1.149870 0.305979 12 1 0 -1.166741 -0.221753 1.396787 13 1 0 -1.913123 1.408514 0.304863 14 1 0 -1.462765 0.565291 -1.264883 15 1 0 0.259189 2.057835 0.737401 16 1 0 0.736791 1.960043 -0.981991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3717441 4.2354438 2.4765141 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9466643512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.608970576 A.U. after 13 cycles Convg = 0.8337D-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 0.037890199 0.054377847 0.005516828 2 6 0.012077775 -0.020180034 0.027807884 3 6 -0.032220155 -0.021393207 -0.004890362 4 6 -0.006192092 0.047005112 -0.038921277 5 6 0.010667597 -0.042669689 0.049875821 6 6 -0.041015431 -0.047010029 -0.032611259 7 1 0.000415532 0.001166350 -0.002986634 8 1 0.002426648 0.003590171 -0.001109848 9 1 -0.004867791 -0.029368140 0.001553937 10 1 0.002585428 0.002869726 -0.002096918 11 1 0.001797147 0.003073604 -0.003056410 12 1 -0.000005975 -0.031365486 0.003581236 13 1 0.001542889 0.017497979 0.001356231 14 1 0.002402812 0.028510296 -0.004658119 15 1 0.003794459 0.021111224 -0.007084814 16 1 0.008700957 0.012784278 0.007723704 ------------------------------------------------------------------- Cartesian Forces: Max 0.054377847 RMS 0.022512241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030099128 RMS 0.007044828 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Eigenvalues --- -0.01555 0.00179 0.01727 0.01778 0.01840 Eigenvalues --- 0.02048 0.03402 0.03647 0.04497 0.04808 Eigenvalues --- 0.05365 0.05617 0.05844 0.06343 0.06779 Eigenvalues --- 0.07370 0.08125 0.08455 0.08847 0.09186 Eigenvalues --- 0.10049 0.10300 0.11357 0.15510 0.15933 Eigenvalues --- 0.16057 0.17898 0.18983 0.29742 0.31144 Eigenvalues --- 0.33273 0.34437 0.36015 0.36019 0.36247 Eigenvalues --- 0.36262 0.37012 0.37218 0.37230 0.37237 Eigenvalues --- 0.38779 0.434751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05484 -0.00543 -0.00350 0.00561 -0.00050 R6 R7 R8 R9 R10 1 -0.05995 0.00039 0.28350 -0.00587 -0.01302 R11 R12 R13 R14 R15 1 -0.01587 -0.08099 -0.05599 -0.00927 -0.01370 R16 R17 R18 R19 A1 1 0.03644 -0.00283 -0.00999 0.33512 0.07882 A2 A3 A4 A5 A6 1 0.00286 0.02286 0.03972 0.00856 -0.04226 A7 A8 A9 A10 A11 1 0.03182 -0.03806 0.01322 -0.03886 0.00274 A12 A13 A14 A15 A16 1 0.06447 -0.01890 0.02248 0.03076 0.00527 A17 A18 A19 A20 A21 1 -0.16937 0.00971 -0.06181 0.05530 0.02309 A22 A23 A24 A25 A26 1 0.02761 -0.09686 -0.15554 0.05376 -0.03429 A27 A28 A29 A30 A31 1 -0.00158 0.08221 -0.08267 -0.06420 0.01615 A32 A33 A34 A35 A36 1 0.15195 -0.08163 -0.13720 0.03038 -0.16241 A37 A38 A39 A40 D1 1 -0.14658 -0.01502 -0.09801 -0.05999 -0.27631 D2 D3 D4 D5 D6 1 -0.20334 -0.05641 0.01656 0.18412 -0.02509 D7 D8 D9 D10 D11 1 -0.00447 0.08314 -0.07885 0.00876 0.03910 D12 D13 D14 D15 D16 1 0.04175 0.24631 0.04512 -0.04717 -0.04451 D17 D18 D19 D20 D21 1 0.16004 -0.04115 0.06941 0.07118 0.07746 D22 D23 D24 D25 D26 1 0.07922 -0.09798 0.00244 -0.15633 -0.07458 D27 D28 D29 D30 D31 1 0.02584 -0.13293 -0.15574 -0.05532 -0.21409 D32 D33 D34 D35 D36 1 0.06593 0.16636 0.00758 0.02879 0.02017 D37 D38 D39 D40 D41 1 0.03358 -0.07393 -0.00096 0.10705 0.05345 D42 D43 D44 D45 D46 1 0.05758 0.05202 -0.00159 0.00255 0.07685 D47 D48 D49 D50 D51 1 0.02324 0.02738 0.03415 0.04220 0.10193 D52 D53 D54 D55 D56 1 0.10370 0.06667 -0.12296 -0.18073 0.04095 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05099 -0.05484 -0.05769 -0.01555 2 R2 -0.00781 -0.00543 0.02300 0.00179 3 R3 -0.00442 -0.00350 -0.00336 0.01727 4 R4 -0.04085 0.00561 0.00254 0.01778 5 R5 -0.00554 -0.00050 0.00050 0.01840 6 R6 0.04853 -0.05995 -0.00327 0.02048 7 R7 -0.00564 0.00039 -0.00077 0.03402 8 R8 -0.14117 0.28350 -0.00462 0.03647 9 R9 -0.00450 -0.00587 -0.00064 0.04497 10 R10 -0.00487 -0.01302 0.00138 0.04808 11 R11 0.02853 -0.01587 -0.00499 0.05365 12 R12 0.04239 -0.08099 0.00330 0.05617 13 R13 0.06166 -0.05599 0.00323 0.05844 14 R14 0.00050 -0.00927 0.00859 0.06343 15 R15 -0.00092 -0.01370 -0.00711 0.06779 16 R16 0.02420 0.03644 -0.00109 0.07370 17 R17 0.00144 -0.00283 0.00358 0.08125 18 R18 0.00020 -0.00999 -0.00129 0.08455 19 R19 -0.16797 0.33512 -0.00747 0.08847 20 A1 -0.03303 0.07882 -0.00283 0.09186 21 A2 -0.02615 0.00286 0.00021 0.10049 22 A3 -0.01040 0.02286 -0.00110 0.10300 23 A4 -0.01496 0.03972 0.00062 0.11357 24 A5 0.00364 0.00856 -0.00161 0.15510 25 A6 0.01042 -0.04226 0.00358 0.15933 26 A7 -0.01742 0.03182 0.00144 0.16057 27 A8 0.01196 -0.03806 0.01314 0.17898 28 A9 0.00452 0.01322 -0.00530 0.18983 29 A10 0.04777 -0.03886 -0.00186 0.29742 30 A11 -0.02537 0.00274 -0.00355 0.31144 31 A12 -0.03047 0.06447 0.01355 0.33273 32 A13 0.03814 -0.01890 0.01349 0.34437 33 A14 -0.01672 0.02248 -0.00027 0.36015 34 A15 -0.01517 0.03076 -0.00257 0.36019 35 A16 -0.01114 0.00527 -0.00029 0.36247 36 A17 0.09971 -0.16937 -0.00171 0.36262 37 A18 -0.01765 0.00971 0.00157 0.37012 38 A19 0.06242 -0.06181 0.00263 0.37218 39 A20 -0.02900 0.05530 0.00015 0.37230 40 A21 -0.02229 0.02309 -0.00042 0.37237 41 A22 -0.02033 0.02761 0.01343 0.38779 42 A23 0.07584 -0.09686 -0.02731 0.43475 43 A24 0.08304 -0.15554 0.000001000.00000 44 A25 -0.02536 0.05376 0.000001000.00000 45 A26 0.04990 -0.03429 0.000001000.00000 46 A27 -0.06852 -0.00158 0.000001000.00000 47 A28 0.02282 0.08221 0.000001000.00000 48 A29 0.00035 -0.08267 0.000001000.00000 49 A30 0.02219 -0.06420 0.000001000.00000 50 A31 -0.06015 0.01615 0.000001000.00000 51 A32 -0.09404 0.15195 0.000001000.00000 52 A33 0.05889 -0.08163 0.000001000.00000 53 A34 0.09422 -0.13720 0.000001000.00000 54 A35 -0.02140 0.03038 0.000001000.00000 55 A36 0.10229 -0.16241 0.000001000.00000 56 A37 0.08699 -0.14658 0.000001000.00000 57 A38 0.01549 -0.01502 0.000001000.00000 58 A39 0.03192 -0.09801 0.000001000.00000 59 A40 0.10043 -0.05999 0.000001000.00000 60 D1 0.20695 -0.27631 0.000001000.00000 61 D2 0.19627 -0.20334 0.000001000.00000 62 D3 0.06111 -0.05641 0.000001000.00000 63 D4 0.05043 0.01656 0.000001000.00000 64 D5 -0.13007 0.18412 0.000001000.00000 65 D6 0.01694 -0.02509 0.000001000.00000 66 D7 0.01438 -0.00447 0.000001000.00000 67 D8 0.00307 0.08314 0.000001000.00000 68 D9 0.02522 -0.07885 0.000001000.00000 69 D10 0.01391 0.00876 0.000001000.00000 70 D11 -0.04566 0.03910 0.000001000.00000 71 D12 -0.04674 0.04175 0.000001000.00000 72 D13 -0.19371 0.24631 0.000001000.00000 73 D14 -0.05269 0.04512 0.000001000.00000 74 D15 -0.03454 -0.04717 0.000001000.00000 75 D16 -0.03562 -0.04451 0.000001000.00000 76 D17 -0.18259 0.16004 0.000001000.00000 77 D18 -0.04158 -0.04115 0.000001000.00000 78 D19 -0.02765 0.06941 0.000001000.00000 79 D20 -0.02812 0.07118 0.000001000.00000 80 D21 -0.01711 0.07746 0.000001000.00000 81 D22 -0.01758 0.07922 0.000001000.00000 82 D23 0.06609 -0.09798 0.000001000.00000 83 D24 0.06990 0.00244 0.000001000.00000 84 D25 0.26980 -0.15633 0.000001000.00000 85 D26 0.05038 -0.07458 0.000001000.00000 86 D27 0.05419 0.02584 0.000001000.00000 87 D28 0.25409 -0.13293 0.000001000.00000 88 D29 0.12022 -0.15574 0.000001000.00000 89 D30 0.12403 -0.05532 0.000001000.00000 90 D31 0.32393 -0.21409 0.000001000.00000 91 D32 -0.02121 0.06593 0.000001000.00000 92 D33 -0.01740 0.16636 0.000001000.00000 93 D34 0.18250 0.00758 0.000001000.00000 94 D35 -0.05384 0.02879 0.000001000.00000 95 D36 -0.15493 0.02017 0.000001000.00000 96 D37 -0.23571 0.03358 0.000001000.00000 97 D38 0.06166 -0.07393 0.000001000.00000 98 D39 0.05098 -0.00096 0.000001000.00000 99 D40 -0.09234 0.10705 0.000001000.00000 100 D41 -0.15005 0.05345 0.000001000.00000 101 D42 -0.20389 0.05758 0.000001000.00000 102 D43 -0.07612 0.05202 0.000001000.00000 103 D44 -0.13382 -0.00159 0.000001000.00000 104 D45 -0.18767 0.00255 0.000001000.00000 105 D46 -0.09882 0.07685 0.000001000.00000 106 D47 -0.15652 0.02324 0.000001000.00000 107 D48 -0.21037 0.02738 0.000001000.00000 108 D49 -0.01404 0.03415 0.000001000.00000 109 D50 -0.00350 0.04220 0.000001000.00000 110 D51 -0.03679 0.10193 0.000001000.00000 111 D52 -0.03726 0.10370 0.000001000.00000 112 D53 -0.02318 0.06667 0.000001000.00000 113 D54 0.07875 -0.12296 0.000001000.00000 114 D55 0.13288 -0.18073 0.000001000.00000 115 D56 -0.00855 0.04095 0.000001000.00000 RFO step: Lambda0=5.043358348D-02 Lambda=-2.65381662D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.246 Iteration 1 RMS(Cart)= 0.02277981 RMS(Int)= 0.00050927 Iteration 2 RMS(Cart)= 0.00047912 RMS(Int)= 0.00019788 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00019788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69220 0.01118 0.00000 -0.00765 -0.00753 2.68467 R2 2.01137 0.00463 0.00000 0.00126 0.00155 2.01292 R3 2.03461 -0.00097 0.00000 -0.00111 -0.00111 2.03350 R4 2.56695 -0.03010 0.00000 -0.01195 -0.01194 2.55501 R5 2.03724 -0.00190 0.00000 -0.00151 -0.00151 2.03573 R6 2.69005 0.01244 0.00000 -0.00657 -0.00666 2.68339 R7 2.03645 -0.00206 0.00000 -0.00135 -0.00135 2.03510 R8 3.56327 -0.01754 0.00000 0.05050 0.05047 3.61374 R9 2.03398 -0.00069 0.00000 -0.00114 -0.00114 2.03284 R10 2.02172 0.00142 0.00000 -0.00130 -0.00132 2.02039 R11 4.10322 0.00404 0.00000 0.01265 0.01288 4.11610 R12 2.71582 0.01687 0.00000 -0.00455 -0.00459 2.71123 R13 3.96437 0.00511 0.00000 0.00766 0.00763 3.97200 R14 2.02591 0.00179 0.00000 -0.00040 -0.00040 2.02551 R15 2.01225 0.00103 0.00000 -0.00069 -0.00071 2.01154 R16 4.02421 0.00000 0.00000 0.01803 0.01805 4.04226 R17 2.03324 0.00194 0.00000 0.00005 0.00005 2.03329 R18 2.02355 0.00125 0.00000 -0.00115 -0.00115 2.02240 R19 3.69524 -0.01986 0.00000 0.05490 0.05457 3.74981 A1 2.14569 -0.00345 0.00000 0.01598 0.01586 2.16155 A2 2.02830 -0.00201 0.00000 0.00072 0.00043 2.02873 A3 1.98773 -0.00080 0.00000 0.00359 0.00323 1.99096 A4 2.17673 -0.00414 0.00000 -0.00502 -0.00538 2.17135 A5 2.06583 -0.00042 0.00000 0.00261 0.00276 2.06859 A6 2.03671 0.00431 0.00000 0.00318 0.00333 2.04004 A7 2.16920 -0.00427 0.00000 -0.00533 -0.00592 2.16328 A8 2.04193 0.00463 0.00000 0.00368 0.00393 2.04586 A9 2.06825 -0.00069 0.00000 0.00271 0.00298 2.07123 A10 1.77245 0.00808 0.00000 0.00008 0.00014 1.77259 A11 2.02654 -0.00259 0.00000 -0.00160 -0.00147 2.02507 A12 2.14265 -0.00236 0.00000 0.00963 0.00929 2.15194 A13 1.56634 0.00631 0.00000 0.00587 0.00609 1.57243 A14 1.91865 -0.00621 0.00000 -0.00518 -0.00523 1.91342 A15 1.98790 -0.00192 0.00000 0.00541 0.00523 1.99313 A16 1.60593 -0.00517 0.00000 -0.00948 -0.00944 1.59649 A17 1.99974 0.01068 0.00000 -0.02291 -0.02300 1.97673 A18 1.94453 -0.00699 0.00000 -0.00521 -0.00541 1.93912 A19 1.65029 0.00652 0.00000 -0.00914 -0.00925 1.64104 A20 1.71622 -0.00859 0.00000 0.00475 0.00468 1.72090 A21 2.01343 -0.00282 0.00000 0.00089 0.00096 2.01439 A22 2.07919 -0.00010 0.00000 0.00776 0.00746 2.08664 A23 1.31384 0.00719 0.00000 -0.01641 -0.01637 1.29746 A24 2.10030 0.01107 0.00000 -0.02186 -0.02180 2.07851 A25 2.07087 -0.00237 0.00000 0.00827 0.00798 2.07885 A26 1.93383 -0.00470 0.00000 -0.03203 -0.03233 1.90150 A27 1.93970 -0.00036 0.00000 0.00103 0.00086 1.94055 A28 2.19800 -0.00630 0.00000 0.00745 0.00739 2.20539 A29 1.09341 0.00761 0.00000 0.00309 0.00351 1.09693 A30 2.03443 0.01039 0.00000 0.01033 0.01008 2.04451 A31 1.96718 0.00075 0.00000 0.00969 0.00953 1.97671 A32 1.15188 -0.01016 0.00000 0.01955 0.01936 1.17123 A33 1.77386 0.00943 0.00000 -0.01057 -0.01086 1.76301 A34 1.46930 0.00835 0.00000 -0.01639 -0.01622 1.45307 A35 1.93515 -0.00641 0.00000 -0.00986 -0.00972 1.92543 A36 1.49660 0.01081 0.00000 -0.01945 -0.01937 1.47723 A37 1.57710 0.01077 0.00000 -0.01775 -0.01752 1.55958 A38 2.00384 -0.00472 0.00000 -0.01298 -0.01350 1.99034 A39 1.56342 0.00862 0.00000 -0.00903 -0.00892 1.55451 A40 1.66845 0.00773 0.00000 -0.00609 -0.00577 1.66268 D1 0.74031 0.01374 0.00000 -0.06244 -0.06253 0.67778 D2 -2.49961 0.01085 0.00000 -0.05271 -0.05297 -2.55258 D3 -2.94301 0.00068 0.00000 -0.02003 -0.01970 -2.96271 D4 0.10026 -0.00221 0.00000 -0.01029 -0.01015 0.09011 D5 -1.74727 -0.01654 0.00000 0.02289 0.02358 -1.72369 D6 1.92478 -0.00343 0.00000 -0.01772 -0.01753 1.90725 D7 0.04258 0.00164 0.00000 0.00045 0.00028 0.04286 D8 3.08885 -0.00251 0.00000 0.01391 0.01375 3.10260 D9 -3.00217 0.00472 0.00000 -0.00912 -0.00912 -3.01129 D10 0.04410 0.00057 0.00000 0.00434 0.00435 0.04845 D11 0.91070 0.00249 0.00000 0.02178 0.02174 0.93245 D12 2.99093 -0.00096 0.00000 0.01468 0.01471 3.00564 D13 -0.70170 -0.01533 0.00000 0.04306 0.04307 -0.65862 D14 1.38319 0.00174 0.00000 0.02238 0.02226 1.40545 D15 -2.13423 0.00643 0.00000 0.00809 0.00805 -2.12618 D16 -0.05400 0.00297 0.00000 0.00099 0.00102 -0.05299 D17 2.53655 -0.01140 0.00000 0.02937 0.02938 2.56594 D18 -1.66175 0.00567 0.00000 0.00869 0.00857 -1.65318 D19 -0.93490 -0.00541 0.00000 0.01227 0.01261 -0.92229 D20 -3.02097 -0.00328 0.00000 0.01744 0.01771 -3.00327 D21 -3.09043 -0.00397 0.00000 0.01660 0.01676 -3.07367 D22 1.10668 -0.00185 0.00000 0.02177 0.02186 1.12854 D23 -0.33859 0.00275 0.00000 -0.03679 -0.03648 -0.37508 D24 -1.51951 -0.00430 0.00000 -0.03207 -0.03183 -1.55133 D25 2.27969 0.00470 0.00000 -0.06487 -0.06482 2.21487 D26 0.16201 0.00106 0.00000 -0.03477 -0.03464 0.12737 D27 -1.01890 -0.00600 0.00000 -0.03005 -0.02998 -1.04889 D28 2.78029 0.00301 0.00000 -0.06285 -0.06297 2.71732 D29 1.51629 0.00500 0.00000 -0.05076 -0.05062 1.46567 D30 0.33538 -0.00206 0.00000 -0.04604 -0.04596 0.28942 D31 -2.14861 0.00695 0.00000 -0.07884 -0.07895 -2.22756 D32 -2.13765 -0.00615 0.00000 -0.01506 -0.01471 -2.15236 D33 2.96462 -0.01321 0.00000 -0.01033 -0.01005 2.95457 D34 0.48063 -0.00420 0.00000 -0.04313 -0.04304 0.43759 D35 1.81310 -0.00157 0.00000 0.02857 0.02850 1.84160 D36 -2.65920 0.00210 0.00000 0.04465 0.04456 -2.61465 D37 -0.85904 0.00167 0.00000 0.05313 0.05320 -0.80584 D38 -0.84062 -0.00176 0.00000 -0.03913 -0.03883 -0.87946 D39 2.20264 -0.00465 0.00000 -0.02939 -0.02928 2.17337 D40 0.58681 -0.00138 0.00000 0.05841 0.05863 0.64543 D41 2.56243 0.00163 0.00000 0.05258 0.05279 2.61523 D42 -1.75233 0.00353 0.00000 0.06119 0.06133 -1.69100 D43 -1.55093 0.00055 0.00000 0.04514 0.04515 -1.50578 D44 0.42470 0.00356 0.00000 0.03931 0.03932 0.46401 D45 2.39312 0.00546 0.00000 0.04792 0.04785 2.44097 D46 2.75342 -0.00134 0.00000 0.04791 0.04797 2.80139 D47 -1.55413 0.00166 0.00000 0.04208 0.04214 -1.51200 D48 0.41428 0.00357 0.00000 0.05069 0.05068 0.46496 D49 1.18902 -0.00225 0.00000 0.01127 0.01153 1.20056 D50 -0.96651 -0.00082 0.00000 0.01561 0.01568 -0.95082 D51 1.20481 -0.00536 0.00000 0.01831 0.01843 1.22324 D52 -0.88127 -0.00324 0.00000 0.02348 0.02353 -0.85774 D53 -2.95445 -0.00221 0.00000 0.01732 0.01736 -2.93710 D54 0.22214 0.00360 0.00000 -0.04847 -0.04832 0.17382 D55 2.07703 0.00585 0.00000 -0.06243 -0.06245 2.01457 D56 -1.57692 -0.00530 0.00000 -0.02673 -0.02654 -1.60346 Item Value Threshold Converged? Maximum Force 0.030099 0.000450 NO RMS Force 0.007045 0.000300 NO Maximum Displacement 0.084258 0.001800 NO RMS Displacement 0.022884 0.001200 NO Predicted change in Energy= 5.749136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013628 0.170345 0.083000 2 6 0 0.007462 -0.111896 1.475333 3 6 0 1.114283 -0.157960 2.250490 4 6 0 2.424573 0.120195 1.779181 5 6 0 2.186845 1.840629 0.978863 6 6 0 1.104743 1.827102 0.036897 7 1 0 -0.941248 -0.221595 1.973739 8 1 0 0.972270 -0.346429 3.301244 9 1 0 0.756167 -0.187609 -0.591643 10 1 0 -0.946335 0.342359 -0.371790 11 1 0 3.194406 0.173506 2.528657 12 1 0 2.774332 -0.170547 0.811601 13 1 0 3.169253 1.860821 0.550687 14 1 0 2.035196 2.256687 1.946839 15 1 0 1.447703 1.552910 -0.945405 16 1 0 0.268621 2.494941 0.021439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420665 0.000000 3 C 2.453005 1.352051 0.000000 4 C 2.948254 2.447165 1.419987 0.000000 5 C 2.883625 2.967920 2.600343 1.912306 0.000000 6 C 1.984314 2.651950 2.973307 2.773272 1.434722 7 H 2.154135 1.077262 2.075053 3.388721 3.876534 8 H 3.397520 2.078416 1.076928 2.154901 3.413483 9 H 1.065194 2.199700 2.864759 2.915327 2.937189 10 H 1.076081 2.127895 3.372360 4.004879 3.726378 11 H 4.012305 3.368614 2.124655 1.075732 2.489245 12 H 2.875509 2.845971 2.196890 1.069147 2.101891 13 H 3.610319 3.839727 3.344803 2.256883 1.071852 14 H 3.451588 3.153444 2.602077 2.178146 1.064462 15 H 2.241801 3.271978 3.640328 3.229600 2.081326 16 H 2.339351 2.996267 3.566748 3.657486 2.241510 6 7 8 9 10 6 C 0.000000 7 H 3.483475 0.000000 8 H 3.923997 2.332253 0.000000 9 H 2.139071 3.076289 3.902114 0.000000 10 H 2.564840 2.412379 4.200791 1.796584 0.000000 11 H 3.648279 4.191381 2.409380 3.976391 5.058343 12 H 2.716302 3.893418 3.078423 2.458124 3.937873 13 H 2.127749 4.822629 4.155027 3.365110 4.482717 14 H 2.167525 3.873219 3.120968 3.748918 4.234408 15 H 1.075973 4.168615 4.676275 1.905984 2.743334 16 H 1.070209 3.557363 4.396092 2.794574 2.502870 11 12 13 14 15 11 H 0.000000 12 H 1.800866 0.000000 13 H 2.600006 2.085784 0.000000 14 H 2.453961 2.779668 1.841748 0.000000 15 H 4.125874 2.795947 2.301485 3.034061 0.000000 16 H 4.498380 3.742696 3.015937 2.623874 1.792329 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404554 0.621526 0.408839 2 6 0 1.280604 -0.639302 -0.233996 3 6 0 0.174278 -1.415141 -0.187520 4 6 0 -1.027455 -1.043887 0.471548 5 6 0 -1.385994 0.661062 -0.316814 6 6 0 -0.247553 1.527983 -0.212757 7 1 0 2.084940 -0.975224 -0.866999 8 1 0 0.193225 -2.334191 -0.748556 9 1 0 1.009128 0.836706 1.374227 10 1 0 2.270921 1.204665 0.149401 11 1 0 -1.869495 -1.696106 0.320623 12 1 0 -1.048180 -0.508416 1.396705 13 1 0 -2.195780 0.883185 0.349350 14 1 0 -1.594118 0.176378 -1.241393 15 1 0 -0.266455 2.085926 0.707058 16 1 0 0.225205 2.053629 -1.016215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3796453 4.1878363 2.4755187 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7395338898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603209198 A.U. after 14 cycles Convg = 0.5894D-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 0.032561931 0.053741121 0.006044651 2 6 0.005721478 -0.020381861 0.019428432 3 6 -0.021796357 -0.021848721 -0.001602718 4 6 -0.006060285 0.043977942 -0.033834274 5 6 0.005798456 -0.040619969 0.044659326 6 6 -0.034228507 -0.044807468 -0.029798392 7 1 -0.000290961 0.001667661 -0.003229431 8 1 0.002769561 0.004411493 -0.000480613 9 1 -0.004024855 -0.028707946 0.002880487 10 1 0.002306865 0.002619539 -0.002656765 11 1 0.002602391 0.003020717 -0.003201985 12 1 -0.000735435 -0.031029833 0.003431978 13 1 0.002057703 0.016764469 0.002129143 14 1 0.003146915 0.028384238 -0.004688188 15 1 0.002230129 0.021075276 -0.006821112 16 1 0.007940969 0.011733341 0.007739464 ------------------------------------------------------------------- Cartesian Forces: Max 0.053741121 RMS 0.020625597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019416307 RMS 0.006225359 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Eigenvalues --- -0.01386 -0.00290 0.01629 0.01756 0.01828 Eigenvalues --- 0.02004 0.03298 0.03670 0.04481 0.04751 Eigenvalues --- 0.05092 0.05653 0.05799 0.06199 0.06816 Eigenvalues --- 0.07333 0.08000 0.08274 0.08636 0.09167 Eigenvalues --- 0.09820 0.10323 0.11251 0.15279 0.15838 Eigenvalues --- 0.16081 0.17453 0.18802 0.29921 0.31312 Eigenvalues --- 0.33438 0.34548 0.36014 0.36018 0.36247 Eigenvalues --- 0.36275 0.36991 0.37219 0.37229 0.37231 Eigenvalues --- 0.38766 0.461321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05358 -0.00499 -0.00344 0.00463 -0.00057 R6 R7 R8 R9 R10 1 -0.05839 0.00041 0.27025 -0.00558 -0.01153 R11 R12 R13 R14 R15 1 -0.01722 -0.07867 -0.05774 -0.00853 -0.01263 R16 R17 R18 R19 A1 1 0.03159 -0.00351 -0.00940 0.31793 0.06802 A2 A3 A4 A5 A6 1 0.00482 0.02067 0.03378 0.01026 -0.03855 A7 A8 A9 A10 A11 1 0.02660 -0.03483 0.01387 -0.04039 0.00572 A12 A13 A14 A15 A16 1 0.05608 -0.02052 0.02259 0.02872 0.00785 A17 A18 A19 A20 A21 1 -0.16381 0.00942 -0.05983 0.05406 0.02528 A22 A23 A24 A25 A26 1 0.02047 -0.09099 -0.14933 0.04763 -0.04432 A27 A28 A29 A30 A31 1 0.00072 0.07547 -0.07222 -0.05808 0.01882 A32 A33 A34 A35 A36 1 0.14560 -0.08234 -0.13094 0.03045 -0.15621 A37 A38 A39 A40 D1 1 -0.13985 -0.01869 -0.09305 -0.06273 -0.27981 D2 D3 D4 D5 D6 1 -0.20596 -0.06195 0.01190 0.18673 -0.02255 D7 D8 D9 D10 D11 1 -0.00572 0.07636 -0.08067 0.00141 0.04327 D12 D13 D14 D15 D16 1 0.04667 0.24771 0.04787 -0.03781 -0.03440 D17 D18 D19 D20 D21 1 0.16664 -0.03320 0.07059 0.06850 0.07576 D22 D23 D24 D25 D26 1 0.07367 -0.09956 -0.00851 -0.17628 -0.07868 D27 D28 D29 D30 D31 1 0.01237 -0.15540 -0.15395 -0.06289 -0.23067 D32 D33 D34 D35 D36 1 0.05976 0.15082 -0.01696 0.04067 0.04508 D37 D38 D39 D40 D41 1 0.06187 -0.07790 -0.00405 0.11791 0.07112 D42 D43 D44 D45 D46 1 0.07997 0.06779 0.02100 0.02985 0.09093 D47 D48 D49 D50 D51 1 0.04414 0.05299 0.03271 0.03788 0.09843 D52 D53 D54 D55 D56 1 0.09633 0.06054 -0.12734 -0.18172 0.03199 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05216 -0.05358 -0.05219 -0.01386 2 R2 -0.00891 -0.00499 -0.02772 -0.00290 3 R3 -0.00500 -0.00344 -0.00246 0.01629 4 R4 -0.04911 0.00463 -0.00204 0.01756 5 R5 -0.00629 -0.00057 -0.00386 0.01828 6 R6 0.05019 -0.05839 0.00049 0.02004 7 R7 -0.00640 0.00041 0.00007 0.03298 8 R8 -0.14000 0.27025 -0.00287 0.03670 9 R9 -0.00511 -0.00558 0.00017 0.04481 10 R10 -0.00577 -0.01153 0.00099 0.04751 11 R11 0.03528 -0.01722 -0.00338 0.05092 12 R12 0.04453 -0.07867 0.00097 0.05653 13 R13 0.06953 -0.05774 0.00118 0.05799 14 R14 0.00058 -0.00853 0.00285 0.06199 15 R15 -0.00141 -0.01263 -0.00396 0.06816 16 R16 0.02973 0.03159 -0.00124 0.07333 17 R17 0.00188 -0.00351 0.00260 0.08000 18 R18 0.00007 -0.00940 -0.00451 0.08274 19 R19 -0.16654 0.31793 -0.00809 0.08636 20 A1 -0.02926 0.06802 0.00204 0.09167 21 A2 -0.02675 0.00482 0.00083 0.09820 22 A3 -0.00914 0.02067 -0.00066 0.10323 23 A4 -0.01582 0.03378 0.00060 0.11251 24 A5 0.00377 0.01026 0.00418 0.15279 25 A6 0.01111 -0.03855 0.00404 0.15838 26 A7 -0.01822 0.02660 0.00270 0.16081 27 A8 0.01273 -0.03483 0.00687 0.17453 28 A9 0.00460 0.01387 -0.00203 0.18802 29 A10 0.05222 -0.04039 -0.00155 0.29921 30 A11 -0.02756 0.00572 -0.00284 0.31312 31 A12 -0.02780 0.05608 0.00892 0.33438 32 A13 0.04222 -0.02052 0.00958 0.34548 33 A14 -0.01944 0.02259 -0.00096 0.36014 34 A15 -0.01455 0.02872 -0.00153 0.36018 35 A16 -0.01424 0.00785 -0.00019 0.36247 36 A17 0.10250 -0.16381 -0.00102 0.36275 37 A18 -0.01966 0.00942 0.00089 0.36991 38 A19 0.06488 -0.05983 0.00188 0.37219 39 A20 -0.03156 0.05406 -0.00005 0.37229 40 A21 -0.02376 0.02528 -0.00027 0.37231 41 A22 -0.01749 0.02047 0.00981 0.38766 42 A23 0.07811 -0.09099 -0.02035 0.46132 43 A24 0.08549 -0.14933 0.000001000.00000 44 A25 -0.02368 0.04763 0.000001000.00000 45 A26 0.04693 -0.04432 0.000001000.00000 46 A27 -0.06855 0.00072 0.000001000.00000 47 A28 0.02501 0.07547 0.000001000.00000 48 A29 0.00116 -0.07222 0.000001000.00000 49 A30 0.03025 -0.05808 0.000001000.00000 50 A31 -0.05957 0.01882 0.000001000.00000 51 A32 -0.09572 0.14560 0.000001000.00000 52 A33 0.06336 -0.08234 0.000001000.00000 53 A34 0.09596 -0.13094 0.000001000.00000 54 A35 -0.02613 0.03045 0.000001000.00000 55 A36 0.10528 -0.15621 0.000001000.00000 56 A37 0.08953 -0.13985 0.000001000.00000 57 A38 0.01428 -0.01869 0.000001000.00000 58 A39 0.03434 -0.09305 0.000001000.00000 59 A40 0.10302 -0.06273 0.000001000.00000 60 D1 0.21126 -0.27981 0.000001000.00000 61 D2 0.19882 -0.20596 0.000001000.00000 62 D3 0.06001 -0.06195 0.000001000.00000 63 D4 0.04757 0.01190 0.000001000.00000 64 D5 -0.14014 0.18673 0.000001000.00000 65 D6 0.01253 -0.02255 0.000001000.00000 66 D7 0.01540 -0.00572 0.000001000.00000 67 D8 0.00270 0.07636 0.000001000.00000 68 D9 0.02797 -0.08067 0.000001000.00000 69 D10 0.01527 0.00141 0.000001000.00000 70 D11 -0.04417 0.04327 0.000001000.00000 71 D12 -0.04676 0.04667 0.000001000.00000 72 D13 -0.20067 0.24771 0.000001000.00000 73 D14 -0.05110 0.04787 0.000001000.00000 74 D15 -0.03163 -0.03781 0.000001000.00000 75 D16 -0.03422 -0.03440 0.000001000.00000 76 D17 -0.18812 0.16664 0.000001000.00000 77 D18 -0.03856 -0.03320 0.000001000.00000 78 D19 -0.03017 0.07059 0.000001000.00000 79 D20 -0.02916 0.06850 0.000001000.00000 80 D21 -0.01805 0.07576 0.000001000.00000 81 D22 -0.01704 0.07367 0.000001000.00000 82 D23 0.06351 -0.09956 0.000001000.00000 83 D24 0.06367 -0.00851 0.000001000.00000 84 D25 0.26936 -0.17628 0.000001000.00000 85 D26 0.04752 -0.07868 0.000001000.00000 86 D27 0.04769 0.01237 0.000001000.00000 87 D28 0.25337 -0.15540 0.000001000.00000 88 D29 0.11877 -0.15395 0.000001000.00000 89 D30 0.11894 -0.06289 0.000001000.00000 90 D31 0.32462 -0.23067 0.000001000.00000 91 D32 -0.02724 0.05976 0.000001000.00000 92 D33 -0.02708 0.15082 0.000001000.00000 93 D34 0.17861 -0.01696 0.000001000.00000 94 D35 -0.05218 0.04067 0.000001000.00000 95 D36 -0.15109 0.04508 0.000001000.00000 96 D37 -0.23395 0.06187 0.000001000.00000 97 D38 0.05745 -0.07790 0.000001000.00000 98 D39 0.04501 -0.00405 0.000001000.00000 99 D40 -0.08859 0.11791 0.000001000.00000 100 D41 -0.14573 0.07112 0.000001000.00000 101 D42 -0.20012 0.07997 0.000001000.00000 102 D43 -0.07280 0.06779 0.000001000.00000 103 D44 -0.12994 0.02100 0.000001000.00000 104 D45 -0.18432 0.02985 0.000001000.00000 105 D46 -0.09606 0.09093 0.000001000.00000 106 D47 -0.15320 0.04414 0.000001000.00000 107 D48 -0.20758 0.05299 0.000001000.00000 108 D49 -0.01378 0.03271 0.000001000.00000 109 D50 -0.00166 0.03788 0.000001000.00000 110 D51 -0.03821 0.09843 0.000001000.00000 111 D52 -0.03720 0.09633 0.000001000.00000 112 D53 -0.02182 0.06054 0.000001000.00000 113 D54 0.07600 -0.12734 0.000001000.00000 114 D55 0.13126 -0.18172 0.000001000.00000 115 D56 -0.01475 0.03199 0.000001000.00000 RFO step: Lambda0=4.571709194D-02 Lambda=-3.11584480D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.226 Iteration 1 RMS(Cart)= 0.02257377 RMS(Int)= 0.00045681 Iteration 2 RMS(Cart)= 0.00045565 RMS(Int)= 0.00016830 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68467 0.00848 0.00000 -0.00854 -0.00842 2.67625 R2 2.01292 0.00334 0.00000 0.00035 0.00062 2.01354 R3 2.03350 -0.00052 0.00000 -0.00006 -0.00006 2.03344 R4 2.55501 -0.01942 0.00000 0.00505 0.00501 2.56001 R5 2.03573 -0.00141 0.00000 -0.00100 -0.00100 2.03473 R6 2.68339 0.00954 0.00000 -0.00737 -0.00753 2.67585 R7 2.03510 -0.00161 0.00000 -0.00108 -0.00108 2.03402 R8 3.61374 -0.01554 0.00000 0.05100 0.05097 3.66471 R9 2.03284 -0.00022 0.00000 0.00023 0.00023 2.03307 R10 2.02039 0.00092 0.00000 -0.00163 -0.00171 2.01868 R11 4.11610 0.00432 0.00000 0.02553 0.02573 4.14183 R12 2.71123 0.01437 0.00000 -0.00296 -0.00293 2.70830 R13 3.97200 0.00577 0.00000 0.02352 0.02350 3.99550 R14 2.02551 0.00135 0.00000 -0.00062 -0.00062 2.02489 R15 2.01154 0.00080 0.00000 -0.00072 -0.00074 2.01080 R16 4.04226 0.00030 0.00000 0.02388 0.02388 4.06614 R17 2.03329 0.00157 0.00000 -0.00010 -0.00010 2.03320 R18 2.02240 0.00101 0.00000 -0.00106 -0.00106 2.02135 R19 3.74981 -0.01798 0.00000 0.05059 0.05038 3.80019 A1 2.16155 -0.00308 0.00000 0.01016 0.01020 2.17175 A2 2.02873 -0.00143 0.00000 0.00334 0.00309 2.03182 A3 1.99096 -0.00085 0.00000 0.00165 0.00136 1.99233 A4 2.17135 -0.00380 0.00000 -0.00603 -0.00623 2.16513 A5 2.06859 -0.00128 0.00000 -0.00504 -0.00495 2.06363 A6 2.04004 0.00479 0.00000 0.01065 0.01073 2.05077 A7 2.16328 -0.00421 0.00000 -0.00826 -0.00875 2.15453 A8 2.04586 0.00506 0.00000 0.01109 0.01133 2.05719 A9 2.07123 -0.00118 0.00000 -0.00297 -0.00272 2.06851 A10 1.77259 0.00696 0.00000 0.00157 0.00160 1.77419 A11 2.02507 -0.00173 0.00000 0.00381 0.00392 2.02900 A12 2.15194 -0.00250 0.00000 0.00285 0.00262 2.15455 A13 1.57243 0.00562 0.00000 0.01000 0.01012 1.58255 A14 1.91342 -0.00567 0.00000 -0.01112 -0.01113 1.90229 A15 1.99313 -0.00179 0.00000 0.00321 0.00308 1.99621 A16 1.59649 -0.00473 0.00000 -0.01375 -0.01372 1.58277 A17 1.97673 0.01014 0.00000 -0.01619 -0.01626 1.96047 A18 1.93912 -0.00523 0.00000 -0.00271 -0.00282 1.93630 A19 1.64104 0.00539 0.00000 -0.01052 -0.01061 1.63043 A20 1.72090 -0.00708 0.00000 0.00519 0.00511 1.72601 A21 2.01439 -0.00255 0.00000 0.00135 0.00141 2.01580 A22 2.08664 0.00019 0.00000 0.00911 0.00897 2.09561 A23 1.29746 0.00646 0.00000 -0.01339 -0.01340 1.28406 A24 2.07851 0.01007 0.00000 -0.01688 -0.01680 2.06170 A25 2.07885 -0.00254 0.00000 0.00076 0.00057 2.07942 A26 1.90150 -0.00369 0.00000 -0.03170 -0.03197 1.86953 A27 1.94055 0.00009 0.00000 0.00673 0.00669 1.94725 A28 2.20539 -0.00611 0.00000 -0.00062 -0.00073 2.20466 A29 1.09693 0.00734 0.00000 0.01130 0.01181 1.10874 A30 2.04451 0.00915 0.00000 0.01341 0.01291 2.05741 A31 1.97671 0.00060 0.00000 0.00834 0.00822 1.98493 A32 1.17123 -0.00932 0.00000 0.01491 0.01478 1.18601 A33 1.76301 0.00831 0.00000 -0.00604 -0.00629 1.75672 A34 1.45307 0.00789 0.00000 -0.01091 -0.01085 1.44222 A35 1.92543 -0.00575 0.00000 -0.01396 -0.01381 1.91162 A36 1.47723 0.01026 0.00000 -0.01080 -0.01078 1.46645 A37 1.55958 0.00991 0.00000 -0.01055 -0.01040 1.54918 A38 1.99034 -0.00354 0.00000 -0.01418 -0.01464 1.97570 A39 1.55451 0.00786 0.00000 -0.00386 -0.00371 1.55080 A40 1.66268 0.00670 0.00000 -0.00351 -0.00330 1.65938 D1 0.67778 0.01376 0.00000 -0.04772 -0.04774 0.63004 D2 -2.55258 0.01005 0.00000 -0.05305 -0.05323 -2.60581 D3 -2.96271 0.00131 0.00000 -0.01281 -0.01252 -2.97523 D4 0.09011 -0.00240 0.00000 -0.01815 -0.01801 0.07211 D5 -1.72369 -0.01526 0.00000 0.01464 0.01511 -1.70858 D6 1.90725 -0.00292 0.00000 -0.01996 -0.01978 1.88747 D7 0.04286 0.00110 0.00000 -0.00213 -0.00230 0.04056 D8 3.10260 -0.00362 0.00000 -0.00416 -0.00435 3.09825 D9 -3.01129 0.00503 0.00000 0.00384 0.00387 -3.00742 D10 0.04845 0.00031 0.00000 0.00181 0.00182 0.05027 D11 0.93245 0.00152 0.00000 0.01783 0.01778 0.95022 D12 3.00564 -0.00161 0.00000 0.00722 0.00723 3.01286 D13 -0.65862 -0.01502 0.00000 0.02931 0.02927 -0.62935 D14 1.40545 0.00093 0.00000 0.01758 0.01747 1.42291 D15 -2.12618 0.00604 0.00000 0.01928 0.01923 -2.10695 D16 -0.05299 0.00290 0.00000 0.00867 0.00868 -0.04431 D17 2.56594 -0.01050 0.00000 0.03076 0.03073 2.59666 D18 -1.65318 0.00545 0.00000 0.01903 0.01892 -1.63426 D19 -0.92229 -0.00504 0.00000 0.01121 0.01150 -0.91079 D20 -3.00327 -0.00325 0.00000 0.01558 0.01580 -2.98747 D21 -3.07367 -0.00421 0.00000 0.01122 0.01135 -3.06232 D22 1.12854 -0.00242 0.00000 0.01559 0.01565 1.14418 D23 -0.37508 0.00288 0.00000 -0.03027 -0.03012 -0.40519 D24 -1.55133 -0.00413 0.00000 -0.03526 -0.03503 -1.58636 D25 2.21487 0.00474 0.00000 -0.06375 -0.06363 2.15124 D26 0.12737 0.00116 0.00000 -0.03167 -0.03158 0.09578 D27 -1.04889 -0.00585 0.00000 -0.03666 -0.03650 -1.08539 D28 2.71732 0.00302 0.00000 -0.06515 -0.06510 2.65222 D29 1.46567 0.00501 0.00000 -0.04410 -0.04407 1.42161 D30 0.28942 -0.00200 0.00000 -0.04909 -0.04898 0.24044 D31 -2.22756 0.00687 0.00000 -0.07757 -0.07758 -2.30514 D32 -2.15236 -0.00625 0.00000 -0.01988 -0.01970 -2.17206 D33 2.95457 -0.01326 0.00000 -0.02487 -0.02462 2.92995 D34 0.43759 -0.00439 0.00000 -0.05335 -0.05322 0.38437 D35 1.84160 -0.00098 0.00000 0.02659 0.02664 1.86824 D36 -2.61465 0.00236 0.00000 0.05074 0.05050 -2.56414 D37 -0.80584 0.00234 0.00000 0.05985 0.06012 -0.74573 D38 -0.87946 -0.00083 0.00000 -0.03228 -0.03205 -0.91151 D39 2.17337 -0.00454 0.00000 -0.03761 -0.03754 2.13583 D40 0.64543 -0.00143 0.00000 0.05213 0.05232 0.69776 D41 2.61523 0.00182 0.00000 0.05532 0.05556 2.67078 D42 -1.69100 0.00330 0.00000 0.06326 0.06341 -1.62759 D43 -1.50578 0.00060 0.00000 0.04338 0.04340 -1.46238 D44 0.46401 0.00385 0.00000 0.04658 0.04663 0.51065 D45 2.44097 0.00533 0.00000 0.05452 0.05449 2.49546 D46 2.80139 -0.00110 0.00000 0.04588 0.04593 2.84733 D47 -1.51200 0.00215 0.00000 0.04908 0.04917 -1.46283 D48 0.46496 0.00363 0.00000 0.05702 0.05702 0.52198 D49 1.20056 -0.00158 0.00000 0.01587 0.01609 1.21665 D50 -0.95082 -0.00075 0.00000 0.01588 0.01594 -0.93489 D51 1.22324 -0.00557 0.00000 0.01218 0.01225 1.23549 D52 -0.85774 -0.00379 0.00000 0.01655 0.01655 -0.84119 D53 -2.93710 -0.00211 0.00000 0.01684 0.01684 -2.92026 D54 0.17382 0.00362 0.00000 -0.04295 -0.04284 0.13098 D55 2.01457 0.00575 0.00000 -0.05678 -0.05679 1.95778 D56 -1.60346 -0.00551 0.00000 -0.03256 -0.03243 -1.63589 Item Value Threshold Converged? Maximum Force 0.019416 0.000450 NO RMS Force 0.006225 0.000300 NO Maximum Displacement 0.090546 0.001800 NO RMS Displacement 0.022684 0.001200 NO Predicted change in Energy= 3.024292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030014 0.145244 0.082387 2 6 0 0.003536 -0.115002 1.474227 3 6 0 1.106748 -0.156191 2.259363 4 6 0 2.414251 0.104573 1.782397 5 6 0 2.192987 1.850271 0.967298 6 6 0 1.097697 1.848920 0.043008 7 1 0 -0.954414 -0.203838 1.957743 8 1 0 0.968006 -0.322429 3.313715 9 1 0 0.796102 -0.188866 -0.578534 10 1 0 -0.921960 0.306300 -0.392685 11 1 0 3.189638 0.161111 2.526062 12 1 0 2.754807 -0.182072 0.811317 13 1 0 3.169209 1.838754 0.525680 14 1 0 2.069167 2.263246 1.940111 15 1 0 1.420383 1.598291 -0.952314 16 1 0 0.245729 2.495148 0.069354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416209 0.000000 3 C 2.447334 1.354700 0.000000 4 C 2.928527 2.440231 1.416001 0.000000 5 C 2.892859 2.985460 2.622067 1.939279 0.000000 6 C 2.010972 2.665064 2.988776 2.793123 1.433169 7 H 2.146607 1.076731 2.083659 3.387295 3.886706 8 H 3.397062 2.087330 1.076357 2.149161 3.424453 9 H 1.065521 2.201691 2.855036 2.877240 2.915298 10 H 1.076051 2.125887 3.370891 3.987728 3.733135 11 H 3.994374 3.366577 2.123732 1.075853 2.505259 12 H 2.839537 2.830801 2.193993 1.068241 2.114329 13 H 3.594305 3.839061 3.352492 2.270833 1.071525 14 H 3.477818 3.184328 2.623327 2.191763 1.064070 15 H 2.261653 3.291037 3.673069 3.270720 2.084543 16 H 2.359820 2.974090 3.545009 3.654019 2.239193 6 7 8 9 10 6 C 0.000000 7 H 3.477238 0.000000 8 H 3.927989 2.355509 0.000000 9 H 2.151708 3.081758 3.898333 0.000000 10 H 2.578472 2.405370 4.207692 1.797627 0.000000 11 H 3.659300 4.198731 2.406212 3.935736 5.044343 12 H 2.731528 3.882407 3.078044 2.401720 3.899582 13 H 2.127026 4.819466 4.158022 3.310917 4.464244 14 H 2.171271 3.902417 3.128108 3.738599 4.268303 15 H 1.075922 4.166025 4.700299 1.929603 2.732946 16 H 1.069651 3.505836 4.357328 2.815421 2.523497 11 12 13 14 15 11 H 0.000000 12 H 1.802000 0.000000 13 H 2.610830 2.082560 0.000000 14 H 2.453114 2.779183 1.841439 0.000000 15 H 4.158708 2.839150 2.302321 3.037961 0.000000 16 H 4.488847 3.743459 3.030812 2.622677 1.796655 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143143 -1.011164 0.428443 2 6 0 -1.418441 0.205970 -0.241216 3 6 0 -0.610257 1.292515 -0.202857 4 6 0 0.631639 1.317799 0.476933 5 6 0 1.537463 -0.208174 -0.305174 6 6 0 0.720802 -1.383382 -0.228195 7 1 0 -2.278052 0.248311 -0.888228 8 1 0 -0.896341 2.153080 -0.782621 9 1 0 -0.673652 -1.081131 1.382392 10 1 0 -1.781551 -1.843853 0.189799 11 1 0 1.235918 2.195971 0.331599 12 1 0 0.808469 0.808655 1.399236 13 1 0 2.349838 -0.164526 0.392184 14 1 0 1.609416 0.332148 -1.219024 15 1 0 0.906133 -1.935258 0.676621 16 1 0 0.411447 -1.994779 -1.049563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3800814 4.1336034 2.4688177 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3190803569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.600098256 A.U. after 14 cycles Convg = 0.5870D-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 0.027678757 0.051685809 0.006083146 2 6 0.005418476 -0.019438062 0.015924317 3 6 -0.017992063 -0.020610112 -0.002436548 4 6 -0.006081350 0.040413760 -0.028990280 5 6 0.001312700 -0.038063940 0.037552940 6 6 -0.026744335 -0.041354871 -0.025228178 7 1 0.000047821 0.001549302 -0.002303583 8 1 0.001750651 0.004540983 -0.000444695 9 1 -0.002961850 -0.027344195 0.003496708 10 1 0.002237645 0.002027344 -0.002638508 11 1 0.002514630 0.002487601 -0.003292874 12 1 -0.001033676 -0.029345705 0.002988196 13 1 0.002606602 0.015724943 0.002344596 14 1 0.003226648 0.027141083 -0.004529945 15 1 0.001042952 0.020201856 -0.006030392 16 1 0.006976392 0.010384205 0.007505100 ------------------------------------------------------------------- Cartesian Forces: Max 0.051685809 RMS 0.018663483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017998756 RMS 0.005599391 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.02154 0.00852 0.01636 0.01756 0.01837 Eigenvalues --- 0.02012 0.03320 0.03732 0.04455 0.04711 Eigenvalues --- 0.05123 0.05685 0.05813 0.06209 0.06865 Eigenvalues --- 0.07336 0.08016 0.08147 0.08708 0.09178 Eigenvalues --- 0.09778 0.10315 0.11115 0.15328 0.15841 Eigenvalues --- 0.16091 0.17329 0.18728 0.30071 0.31480 Eigenvalues --- 0.33520 0.34646 0.36014 0.36017 0.36247 Eigenvalues --- 0.36274 0.36980 0.37220 0.37229 0.37231 Eigenvalues --- 0.38853 0.458991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05623 -0.00393 -0.00381 -0.00340 -0.00115 R6 R7 R8 R9 R10 1 -0.06089 -0.00021 0.27583 -0.00613 -0.01027 R11 R12 R13 R14 R15 1 0.00063 -0.08655 -0.03718 -0.00774 -0.01145 R16 R17 R18 R19 A1 1 0.04366 -0.00380 -0.00898 0.31699 0.06209 A2 A3 A4 A5 A6 1 0.00371 0.01771 0.03039 0.01525 -0.04049 A7 A8 A9 A10 A11 1 0.02240 -0.03679 0.01946 -0.03627 0.00696 A12 A13 A14 A15 A16 1 0.05037 -0.01240 0.01680 0.02548 0.00230 A17 A18 A19 A20 A21 1 -0.15859 0.00776 -0.05863 0.05558 0.02731 A22 A23 A24 A25 A26 1 0.01758 -0.08781 -0.14565 0.04003 -0.05063 A27 A28 A29 A30 A31 1 0.00317 0.06898 -0.06076 -0.05255 0.01684 A32 A33 A34 A35 A36 1 0.13995 -0.07857 -0.12377 0.02681 -0.14741 A37 A38 A39 A40 D1 1 -0.13222 -0.02320 -0.08700 -0.05859 -0.27163 D2 D3 D4 D5 D6 1 -0.20763 -0.05926 0.00475 0.18094 -0.02358 D7 D8 D9 D10 D11 1 -0.00747 0.06511 -0.07378 -0.00121 0.04201 D12 D13 D14 D15 D16 1 0.04170 0.23476 0.04510 -0.02847 -0.02879 D17 D18 D19 D20 D21 1 0.16427 -0.02538 0.07729 0.07247 0.08112 D22 D23 D24 D25 D26 1 0.07631 -0.10203 -0.02119 -0.18716 -0.08392 D27 D28 D29 D30 D31 1 -0.00307 -0.16905 -0.15498 -0.07413 -0.24011 D32 D33 D34 D35 D36 1 0.05066 0.13150 -0.03447 0.04522 0.05980 D37 D38 D39 D40 D41 1 0.07435 -0.07712 -0.01312 0.12370 0.08368 D42 D43 D44 D45 D46 1 0.09190 0.07546 0.03544 0.04366 0.09728 D47 D48 D49 D50 D51 1 0.05726 0.06549 0.04032 0.04415 0.10218 D52 D53 D54 D55 D56 1 0.09736 0.06520 -0.13323 -0.18617 0.01946 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05353 -0.05623 -0.04527 -0.02154 2 R2 -0.01019 -0.00393 -0.02881 0.00852 3 R3 -0.00553 -0.00381 0.00013 0.01636 4 R4 -0.05536 -0.00340 -0.00165 0.01756 5 R5 -0.00717 -0.00115 -0.00517 0.01837 6 R6 0.05227 -0.06089 0.00147 0.02012 7 R7 -0.00732 -0.00021 -0.00109 0.03320 8 R8 -0.13719 0.27583 -0.00301 0.03732 9 R9 -0.00561 -0.00613 0.00049 0.04455 10 R10 -0.00685 -0.01027 0.00055 0.04711 11 R11 0.04633 0.00063 0.00376 0.05123 12 R12 0.04714 -0.08655 0.00064 0.05685 13 R13 0.08259 -0.03718 0.00097 0.05813 14 R14 0.00060 -0.00774 0.00293 0.06209 15 R15 -0.00201 -0.01145 -0.00328 0.06865 16 R16 0.03842 0.04366 -0.00081 0.07336 17 R17 0.00233 -0.00380 0.00112 0.08016 18 R18 -0.00014 -0.00898 -0.00338 0.08147 19 R19 -0.16492 0.31699 -0.00678 0.08708 20 A1 -0.02659 0.06209 0.00205 0.09178 21 A2 -0.02714 0.00371 0.00082 0.09778 22 A3 -0.00822 0.01771 -0.00059 0.10315 23 A4 -0.01803 0.03039 0.00069 0.11115 24 A5 0.00274 0.01525 0.00278 0.15328 25 A6 0.01394 -0.04049 0.00282 0.15841 26 A7 -0.02068 0.02240 0.00163 0.16091 27 A8 0.01566 -0.03679 0.00641 0.17329 28 A9 0.00383 0.01946 -0.00213 0.18728 29 A10 0.05819 -0.03627 -0.00133 0.30071 30 A11 -0.02906 0.00696 0.00245 0.31480 31 A12 -0.02702 0.05037 0.00713 0.33520 32 A13 0.04874 -0.01240 0.00673 0.34646 33 A14 -0.02439 0.01680 -0.00082 0.36014 34 A15 -0.01411 0.02548 -0.00124 0.36017 35 A16 -0.01934 0.00230 -0.00013 0.36247 36 A17 0.10677 -0.15859 -0.00094 0.36274 37 A18 -0.02224 0.00776 0.00055 0.36980 38 A19 0.06749 -0.05863 0.00140 0.37220 39 A20 -0.03403 0.05558 0.00009 0.37229 40 A21 -0.02542 0.02731 -0.00017 0.37231 41 A22 -0.01463 0.01758 0.00585 0.38853 42 A23 0.08114 -0.08781 -0.01940 0.45899 43 A24 0.08866 -0.14565 0.000001000.00000 44 A25 -0.02363 0.04003 0.000001000.00000 45 A26 0.04254 -0.05063 0.000001000.00000 46 A27 -0.06874 0.00317 0.000001000.00000 47 A28 0.02698 0.06898 0.000001000.00000 48 A29 0.00390 -0.06076 0.000001000.00000 49 A30 0.04151 -0.05255 0.000001000.00000 50 A31 -0.06024 0.01684 0.000001000.00000 51 A32 -0.09869 0.13995 0.000001000.00000 52 A33 0.06910 -0.07857 0.000001000.00000 53 A34 0.09961 -0.12377 0.000001000.00000 54 A35 -0.03301 0.02681 0.000001000.00000 55 A36 0.11078 -0.14741 0.000001000.00000 56 A37 0.09401 -0.13222 0.000001000.00000 57 A38 0.01219 -0.02320 0.000001000.00000 58 A39 0.03777 -0.08700 0.000001000.00000 59 A40 0.10818 -0.05859 0.000001000.00000 60 D1 0.21704 -0.27163 0.000001000.00000 61 D2 0.20049 -0.20763 0.000001000.00000 62 D3 0.05979 -0.05926 0.000001000.00000 63 D4 0.04324 0.00475 0.000001000.00000 64 D5 -0.15191 0.18094 0.000001000.00000 65 D6 0.00651 -0.02358 0.000001000.00000 66 D7 0.01629 -0.00747 0.000001000.00000 67 D8 -0.00016 0.06511 0.000001000.00000 68 D9 0.03327 -0.07378 0.000001000.00000 69 D10 0.01682 -0.00121 0.000001000.00000 70 D11 -0.04241 0.04201 0.000001000.00000 71 D12 -0.04769 0.04170 0.000001000.00000 72 D13 -0.21006 0.23476 0.000001000.00000 73 D14 -0.04956 0.04510 0.000001000.00000 74 D15 -0.02639 -0.02847 0.000001000.00000 75 D16 -0.03167 -0.02879 0.000001000.00000 76 D17 -0.19404 0.16427 0.000001000.00000 77 D18 -0.03354 -0.02538 0.000001000.00000 78 D19 -0.03230 0.07729 0.000001000.00000 79 D20 -0.02969 0.07247 0.000001000.00000 80 D21 -0.01894 0.08112 0.000001000.00000 81 D22 -0.01633 0.07631 0.000001000.00000 82 D23 0.06083 -0.10203 0.000001000.00000 83 D24 0.05551 -0.02119 0.000001000.00000 84 D25 0.26845 -0.18716 0.000001000.00000 85 D26 0.04353 -0.08392 0.000001000.00000 86 D27 0.03821 -0.00307 0.000001000.00000 87 D28 0.25114 -0.16905 0.000001000.00000 88 D29 0.11702 -0.15498 0.000001000.00000 89 D30 0.11171 -0.07413 0.000001000.00000 90 D31 0.32464 -0.24011 0.000001000.00000 91 D32 -0.03551 0.05066 0.000001000.00000 92 D33 -0.04083 0.13150 0.000001000.00000 93 D34 0.17210 -0.03447 0.000001000.00000 94 D35 -0.04974 0.04522 0.000001000.00000 95 D36 -0.14508 0.05980 0.000001000.00000 96 D37 -0.23109 0.07435 0.000001000.00000 97 D38 0.05258 -0.07712 0.000001000.00000 98 D39 0.03603 -0.01312 0.000001000.00000 99 D40 -0.08291 0.12370 0.000001000.00000 100 D41 -0.13928 0.08368 0.000001000.00000 101 D42 -0.19457 0.09190 0.000001000.00000 102 D43 -0.06771 0.07546 0.000001000.00000 103 D44 -0.12408 0.03544 0.000001000.00000 104 D45 -0.17937 0.04366 0.000001000.00000 105 D46 -0.09155 0.09728 0.000001000.00000 106 D47 -0.14792 0.05726 0.000001000.00000 107 D48 -0.20321 0.06549 0.000001000.00000 108 D49 -0.01189 0.04032 0.000001000.00000 109 D50 0.00147 0.04415 0.000001000.00000 110 D51 -0.03966 0.10218 0.000001000.00000 111 D52 -0.03705 0.09736 0.000001000.00000 112 D53 -0.01925 0.06520 0.000001000.00000 113 D54 0.07203 -0.13323 0.000001000.00000 114 D55 0.12822 -0.18617 0.000001000.00000 115 D56 -0.02432 0.01946 0.000001000.00000 RFO step: Lambda0=3.576740837D-02 Lambda=-2.68147133D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.02251297 RMS(Int)= 0.00043799 Iteration 2 RMS(Cart)= 0.00043772 RMS(Int)= 0.00017006 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67625 0.00632 0.00000 -0.01061 -0.01044 2.66580 R2 2.01354 0.00264 0.00000 0.00045 0.00075 2.01429 R3 2.03344 -0.00051 0.00000 -0.00041 -0.00041 2.03303 R4 2.56001 -0.01800 0.00000 -0.00142 -0.00146 2.55855 R5 2.03473 -0.00120 0.00000 -0.00122 -0.00122 2.03351 R6 2.67585 0.00722 0.00000 -0.00932 -0.00952 2.66633 R7 2.03402 -0.00136 0.00000 -0.00126 -0.00126 2.03275 R8 3.66471 -0.01382 0.00000 0.05210 0.05206 3.71677 R9 2.03307 -0.00033 0.00000 -0.00036 -0.00036 2.03270 R10 2.01868 0.00093 0.00000 -0.00079 -0.00088 2.01780 R11 4.14183 0.00439 0.00000 0.02989 0.03009 4.17192 R12 2.70830 0.00957 0.00000 -0.01043 -0.01041 2.69789 R13 3.99550 0.00585 0.00000 0.02838 0.02837 4.02387 R14 2.02489 0.00124 0.00000 -0.00021 -0.00021 2.02468 R15 2.01080 0.00078 0.00000 -0.00021 -0.00024 2.01056 R16 4.06614 0.00053 0.00000 0.02630 0.02628 4.09242 R17 2.03320 0.00119 0.00000 -0.00043 -0.00043 2.03277 R18 2.02135 0.00090 0.00000 -0.00085 -0.00085 2.02050 R19 3.80019 -0.01621 0.00000 0.04947 0.04928 3.84946 A1 2.17175 -0.00288 0.00000 0.00596 0.00606 2.17781 A2 2.03182 -0.00100 0.00000 0.00410 0.00389 2.03571 A3 1.99233 -0.00074 0.00000 0.00131 0.00111 1.99344 A4 2.16513 -0.00326 0.00000 -0.00548 -0.00557 2.15956 A5 2.06363 -0.00058 0.00000 -0.00043 -0.00040 2.06324 A6 2.05077 0.00353 0.00000 0.00548 0.00551 2.05628 A7 2.15453 -0.00354 0.00000 -0.00730 -0.00778 2.14675 A8 2.05719 0.00370 0.00000 0.00554 0.00576 2.06295 A9 2.06851 -0.00049 0.00000 0.00138 0.00162 2.07013 A10 1.77419 0.00608 0.00000 0.00269 0.00271 1.77690 A11 2.02900 -0.00126 0.00000 0.00489 0.00503 2.03403 A12 2.15455 -0.00246 0.00000 0.00075 0.00052 2.15507 A13 1.58255 0.00499 0.00000 0.01208 0.01218 1.59473 A14 1.90229 -0.00496 0.00000 -0.01172 -0.01173 1.89056 A15 1.99621 -0.00159 0.00000 0.00242 0.00232 1.99853 A16 1.58277 -0.00413 0.00000 -0.01416 -0.01413 1.56864 A17 1.96047 0.00937 0.00000 -0.01484 -0.01489 1.94558 A18 1.93630 -0.00429 0.00000 -0.00239 -0.00249 1.93381 A19 1.63043 0.00471 0.00000 -0.00916 -0.00925 1.62118 A20 1.72601 -0.00603 0.00000 0.00682 0.00673 1.73274 A21 2.01580 -0.00199 0.00000 0.00474 0.00483 2.02063 A22 2.09561 0.00004 0.00000 0.00607 0.00593 2.10154 A23 1.28406 0.00585 0.00000 -0.01107 -0.01110 1.27296 A24 2.06170 0.00922 0.00000 -0.01558 -0.01550 2.04621 A25 2.07942 -0.00245 0.00000 -0.00198 -0.00212 2.07730 A26 1.86953 -0.00310 0.00000 -0.03198 -0.03224 1.83728 A27 1.94725 0.00042 0.00000 0.00812 0.00811 1.95536 A28 2.20466 -0.00561 0.00000 -0.00244 -0.00255 2.20210 A29 1.10874 0.00689 0.00000 0.01426 0.01479 1.12353 A30 2.05741 0.00797 0.00000 0.01291 0.01230 2.06971 A31 1.98493 0.00043 0.00000 0.00752 0.00740 1.99233 A32 1.18601 -0.00852 0.00000 0.01327 0.01316 1.19917 A33 1.75672 0.00732 0.00000 -0.00499 -0.00523 1.75149 A34 1.44222 0.00732 0.00000 -0.00909 -0.00907 1.43315 A35 1.91162 -0.00502 0.00000 -0.01143 -0.01128 1.90034 A36 1.46645 0.00946 0.00000 -0.00887 -0.00885 1.45759 A37 1.54918 0.00905 0.00000 -0.00875 -0.00861 1.54056 A38 1.97570 -0.00287 0.00000 -0.01410 -0.01456 1.96114 A39 1.55080 0.00713 0.00000 -0.00283 -0.00267 1.54813 A40 1.65938 0.00575 0.00000 -0.00338 -0.00320 1.65618 D1 0.63004 0.01304 0.00000 -0.04158 -0.04158 0.58847 D2 -2.60581 0.00924 0.00000 -0.04679 -0.04693 -2.65274 D3 -2.97523 0.00131 0.00000 -0.01283 -0.01255 -2.98778 D4 0.07211 -0.00249 0.00000 -0.01803 -0.01791 0.05420 D5 -1.70858 -0.01391 0.00000 0.01239 0.01278 -1.69580 D6 1.88747 -0.00237 0.00000 -0.01641 -0.01625 1.87122 D7 0.04056 0.00079 0.00000 -0.00366 -0.00381 0.03675 D8 3.09825 -0.00389 0.00000 -0.00895 -0.00912 3.08913 D9 -3.00742 0.00476 0.00000 0.00180 0.00182 -3.00559 D10 0.05027 0.00008 0.00000 -0.00349 -0.00349 0.04678 D11 0.95022 0.00096 0.00000 0.01473 0.01467 0.96489 D12 3.01286 -0.00165 0.00000 0.00464 0.00466 3.01752 D13 -0.62935 -0.01406 0.00000 0.02358 0.02355 -0.60580 D14 1.42291 0.00052 0.00000 0.01437 0.01426 1.43718 D15 -2.10695 0.00548 0.00000 0.01986 0.01982 -2.08713 D16 -0.04431 0.00287 0.00000 0.00978 0.00980 -0.03451 D17 2.59666 -0.00953 0.00000 0.02872 0.02869 2.62536 D18 -1.63426 0.00505 0.00000 0.01950 0.01941 -1.61485 D19 -0.91079 -0.00429 0.00000 0.01575 0.01605 -0.89474 D20 -2.98747 -0.00310 0.00000 0.01549 0.01572 -2.97175 D21 -3.06232 -0.00380 0.00000 0.01416 0.01429 -3.04803 D22 1.14418 -0.00262 0.00000 0.01390 0.01396 1.15814 D23 -0.40519 0.00264 0.00000 -0.03024 -0.03008 -0.43527 D24 -1.58636 -0.00400 0.00000 -0.03753 -0.03727 -1.62363 D25 2.15124 0.00429 0.00000 -0.06491 -0.06474 2.08650 D26 0.09578 0.00115 0.00000 -0.03142 -0.03133 0.06445 D27 -1.08539 -0.00549 0.00000 -0.03870 -0.03853 -1.12391 D28 2.65222 0.00280 0.00000 -0.06608 -0.06600 2.58622 D29 1.42161 0.00482 0.00000 -0.04041 -0.04038 1.38123 D30 0.24044 -0.00182 0.00000 -0.04769 -0.04758 0.19286 D31 -2.30514 0.00648 0.00000 -0.07507 -0.07505 -2.38019 D32 -2.17206 -0.00594 0.00000 -0.02068 -0.02052 -2.19259 D33 2.92995 -0.01258 0.00000 -0.02797 -0.02772 2.90223 D34 0.38437 -0.00429 0.00000 -0.05534 -0.05519 0.32918 D35 1.86824 -0.00068 0.00000 0.02836 0.02844 1.89668 D36 -2.56414 0.00235 0.00000 0.05382 0.05351 -2.51063 D37 -0.74573 0.00273 0.00000 0.06387 0.06417 -0.68155 D38 -0.91151 -0.00041 0.00000 -0.02807 -0.02786 -0.93937 D39 2.13583 -0.00421 0.00000 -0.03327 -0.03321 2.10261 D40 0.69776 -0.00152 0.00000 0.04986 0.05009 0.74784 D41 2.67078 0.00174 0.00000 0.05523 0.05550 2.72628 D42 -1.62759 0.00290 0.00000 0.06247 0.06265 -1.56494 D43 -1.46238 0.00061 0.00000 0.04491 0.04494 -1.41744 D44 0.51065 0.00386 0.00000 0.05029 0.05035 0.56099 D45 2.49546 0.00503 0.00000 0.05752 0.05750 2.55295 D46 2.84733 -0.00097 0.00000 0.04665 0.04670 2.89403 D47 -1.46283 0.00228 0.00000 0.05202 0.05211 -1.41072 D48 0.52198 0.00345 0.00000 0.05926 0.05927 0.58124 D49 1.21665 -0.00119 0.00000 0.01804 0.01827 1.23492 D50 -0.93489 -0.00071 0.00000 0.01645 0.01651 -0.91837 D51 1.23549 -0.00506 0.00000 0.01496 0.01503 1.25052 D52 -0.84119 -0.00388 0.00000 0.01470 0.01470 -0.82649 D53 -2.92026 -0.00197 0.00000 0.01725 0.01725 -2.90301 D54 0.13098 0.00330 0.00000 -0.04341 -0.04328 0.08770 D55 1.95778 0.00548 0.00000 -0.05357 -0.05359 1.90420 D56 -1.63589 -0.00528 0.00000 -0.03385 -0.03373 -1.66962 Item Value Threshold Converged? Maximum Force 0.017999 0.000450 NO RMS Force 0.005599 0.000300 NO Maximum Displacement 0.096080 0.001800 NO RMS Displacement 0.022626 0.001200 NO Predicted change in Energy= 2.155620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047288 0.122650 0.083355 2 6 0 0.001694 -0.119184 1.472406 3 6 0 1.098284 -0.155344 2.265689 4 6 0 2.402331 0.089497 1.785764 5 6 0 2.198850 1.859424 0.952472 6 6 0 1.092471 1.870809 0.050243 7 1 0 -0.962433 -0.191527 1.944837 8 1 0 0.956715 -0.298380 3.322383 9 1 0 0.835220 -0.190248 -0.562741 10 1 0 -0.896267 0.271717 -0.411518 11 1 0 3.182470 0.150901 2.523774 12 1 0 2.735040 -0.196530 0.812299 13 1 0 3.168922 1.817671 0.499543 14 1 0 2.102197 2.272031 1.928374 15 1 0 1.391558 1.644481 -0.957946 16 1 0 0.227560 2.495491 0.120197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410682 0.000000 3 C 2.438125 1.353926 0.000000 4 C 2.906118 2.429979 1.410962 0.000000 5 C 2.898442 3.002119 2.644820 1.966830 0.000000 6 C 2.037048 2.678137 3.002254 2.810843 1.427663 7 H 2.140877 1.076088 2.085859 3.380224 3.896780 8 H 3.390519 2.089639 1.075687 2.145100 3.437367 9 H 1.065919 2.200373 2.840852 2.837176 2.890763 10 H 1.075833 2.123278 3.365718 3.967619 3.736447 11 H 3.973135 3.360901 2.122315 1.075661 2.521021 12 H 2.803077 2.812988 2.189294 1.067773 2.129341 13 H 3.576438 3.837864 3.361487 2.286615 1.071413 14 H 3.499512 3.215265 2.648352 2.207685 1.063942 15 H 2.281960 3.308904 3.703674 3.311734 2.085094 16 H 2.379965 2.952289 3.519690 3.645895 2.232320 6 7 8 9 10 6 C 0.000000 7 H 3.473521 0.000000 8 H 3.928195 2.364779 0.000000 9 H 2.165614 3.085369 3.888527 0.000000 10 H 2.593337 2.402370 4.207205 1.798424 0.000000 11 H 3.666679 4.199124 2.406992 3.892626 5.026592 12 H 2.748209 3.867036 3.077878 2.345227 3.860489 13 H 2.125169 4.815998 4.164127 3.256739 4.443621 14 H 2.169770 3.932092 3.140446 3.724742 4.297341 15 H 1.075696 4.163934 4.720701 1.957531 2.723455 16 H 1.069202 3.459112 4.311772 2.837049 2.547720 11 12 13 14 15 11 H 0.000000 12 H 1.802789 0.000000 13 H 2.622177 2.084004 0.000000 14 H 2.453708 2.782069 1.840082 0.000000 15 H 4.190527 2.885833 2.305058 3.038038 0.000000 16 H 4.472782 3.743452 3.042196 2.614136 1.800417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806749 -1.281940 0.446018 2 6 0 -1.418184 -0.216109 -0.246928 3 6 0 -0.963537 1.058864 -0.217686 4 6 0 0.201033 1.443633 0.479841 5 6 0 1.549232 0.236879 -0.291211 6 6 0 1.103341 -1.118501 -0.242755 7 1 0 -2.238454 -0.441731 -0.905878 8 1 0 -1.469924 1.792998 -0.819120 9 1 0 -0.318240 -1.193205 1.389240 10 1 0 -1.171599 -2.270544 0.229306 11 1 0 0.533530 2.456751 0.338125 12 1 0 0.508490 1.001435 1.401834 13 1 0 2.288089 0.510477 0.434848 14 1 0 1.483328 0.793491 -1.195541 15 1 0 1.440774 -1.622830 0.645453 16 1 0 0.953188 -1.763803 -1.081941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3971867 4.0771214 2.4647254 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0809761716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.597952333 A.U. after 14 cycles Convg = 0.7378D-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 0.022584783 0.048313639 0.005481963 2 6 0.001938171 -0.018399546 0.010780143 3 6 -0.011564023 -0.019210944 -0.000687481 4 6 -0.005379042 0.036186890 -0.024162704 5 6 -0.001529257 -0.034380804 0.032282826 6 6 -0.020794454 -0.037154140 -0.022350333 7 1 -0.000162619 0.001611699 -0.001995205 8 1 0.001559782 0.004501486 -0.000163678 9 1 -0.002127794 -0.025556306 0.003921028 10 1 0.002061741 0.001635093 -0.002654135 11 1 0.002540831 0.001957666 -0.003156578 12 1 -0.001345835 -0.027111946 0.002786017 13 1 0.002876188 0.014399441 0.002391310 14 1 0.003413548 0.025345380 -0.004253982 15 1 -0.000138451 0.018906609 -0.005353505 16 1 0.006066430 0.008955783 0.007134315 ------------------------------------------------------------------- Cartesian Forces: Max 0.048313639 RMS 0.016599463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014101954 RMS 0.004875028 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.02313 0.00852 0.01634 0.01756 0.01834 Eigenvalues --- 0.02019 0.03320 0.03799 0.04428 0.04678 Eigenvalues --- 0.05102 0.05713 0.05832 0.06207 0.06875 Eigenvalues --- 0.07348 0.07968 0.08108 0.08798 0.09191 Eigenvalues --- 0.09738 0.10311 0.10986 0.15341 0.15819 Eigenvalues --- 0.16095 0.17262 0.18683 0.30207 0.31641 Eigenvalues --- 0.33603 0.34725 0.36014 0.36018 0.36247 Eigenvalues --- 0.36274 0.36968 0.37220 0.37229 0.37231 Eigenvalues --- 0.38880 0.459331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05686 -0.00271 -0.00383 0.00655 -0.00073 R6 R7 R8 R9 R10 1 -0.06359 0.00021 0.28498 -0.00617 -0.01011 R11 R12 R13 R14 R15 1 0.01139 -0.08863 -0.02622 -0.00749 -0.01015 R16 R17 R18 R19 A1 1 0.05469 -0.00331 -0.00867 0.32403 0.05732 A2 A3 A4 A5 A6 1 0.00302 0.01625 0.03082 0.01472 -0.04074 A7 A8 A9 A10 A11 1 0.02176 -0.03611 0.01940 -0.03534 0.00899 A12 A13 A14 A15 A16 1 0.04586 -0.00811 0.01589 0.02347 0.00146 A17 A18 A19 A20 A21 1 -0.15886 0.00895 -0.05893 0.05852 0.02821 A22 A23 A24 A25 A26 1 0.01637 -0.08658 -0.14676 0.03502 -0.04929 A27 A28 A29 A30 A31 1 0.00765 0.06427 -0.05578 -0.05490 0.01326 A32 A33 A34 A35 A36 1 0.13865 -0.07754 -0.12107 0.02690 -0.14542 A37 A38 A39 A40 D1 1 -0.13055 -0.02429 -0.08525 -0.05820 -0.26340 D2 D3 D4 D5 D6 1 -0.20770 -0.05319 0.00251 0.18013 -0.02241 D7 D8 D9 D10 D11 1 -0.00849 0.05943 -0.06692 0.00101 0.03698 D12 D13 D14 D15 D16 1 0.03710 0.22773 0.03926 -0.02852 -0.02840 D17 D18 D19 D20 D21 1 0.16223 -0.02624 0.08334 0.07707 0.08441 D22 D23 D24 D25 D26 1 0.07814 -0.09934 -0.02364 -0.19075 -0.08337 D27 D28 D29 D30 D31 1 -0.00767 -0.17478 -0.15165 -0.07595 -0.24305 D32 D33 D34 D35 D36 1 0.05124 0.12694 -0.04017 0.04378 0.06533 D37 D38 D39 D40 D41 1 0.07610 -0.07031 -0.01461 0.11968 0.08694 D42 D43 D44 D45 D46 1 0.09233 0.07333 0.04059 0.04598 0.09417 D47 D48 D49 D50 D51 1 0.06143 0.06682 0.04695 0.04802 0.10468 D52 D53 D54 D55 D56 1 0.09841 0.06829 -0.13178 -0.18409 0.01880 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05451 -0.05686 -0.04018 -0.02313 2 R2 -0.01162 -0.00271 -0.02762 0.00852 3 R3 -0.00625 -0.00383 0.00025 0.01634 4 R4 -0.06373 0.00655 -0.00149 0.01756 5 R5 -0.00831 -0.00073 -0.00422 0.01834 6 R6 0.05408 -0.06359 0.00135 0.02019 7 R7 -0.00850 0.00021 -0.00133 0.03320 8 R8 -0.13207 0.28498 0.00228 0.03799 9 R9 -0.00634 -0.00617 0.00072 0.04428 10 R10 -0.00805 -0.01011 0.00015 0.04678 11 R11 0.06151 0.01139 0.00317 0.05102 12 R12 0.04840 -0.08863 0.00024 0.05713 13 R13 0.10028 -0.02622 0.00050 0.05832 14 R14 0.00067 -0.00749 0.00248 0.06207 15 R15 -0.00262 -0.01015 -0.00225 0.06875 16 R16 0.05049 0.05469 -0.00040 0.07348 17 R17 0.00272 -0.00331 -0.00075 0.07968 18 R18 -0.00038 -0.00867 0.00174 0.08108 19 R19 -0.16223 0.32403 -0.00452 0.08798 20 A1 -0.02445 0.05732 0.00173 0.09191 21 A2 -0.02769 0.00302 0.00077 0.09738 22 A3 -0.00775 0.01625 -0.00054 0.10311 23 A4 -0.02112 0.03082 0.00061 0.10986 24 A5 0.00257 0.01472 0.00216 0.15341 25 A6 0.01669 -0.04074 0.00222 0.15819 26 A7 -0.02415 0.02176 0.00111 0.16095 27 A8 0.01847 -0.03611 0.00501 0.17262 28 A9 0.00405 0.01940 -0.00205 0.18683 29 A10 0.06579 -0.03534 -0.00113 0.30207 30 A11 -0.03040 0.00899 0.00171 0.31641 31 A12 -0.02721 0.04586 0.00518 0.33603 32 A13 0.05764 -0.00811 0.00430 0.34725 33 A14 -0.03090 0.01589 -0.00054 0.36014 34 A15 -0.01377 0.02347 -0.00089 0.36018 35 A16 -0.02606 0.00146 -0.00009 0.36247 36 A17 0.11177 -0.15886 -0.00079 0.36274 37 A18 -0.02531 0.00895 0.00045 0.36968 38 A19 0.07064 -0.05893 0.00113 0.37220 39 A20 -0.03618 0.05852 0.00003 0.37229 40 A21 -0.02653 0.02821 -0.00016 0.37231 41 A22 -0.01209 0.01637 0.00382 0.38880 42 A23 0.08493 -0.08658 -0.01300 0.45933 43 A24 0.09223 -0.14676 0.000001000.00000 44 A25 -0.02467 0.03502 0.000001000.00000 45 A26 0.03615 -0.04929 0.000001000.00000 46 A27 -0.06915 0.00765 0.000001000.00000 47 A28 0.02928 0.06427 0.000001000.00000 48 A29 0.00843 -0.05578 0.000001000.00000 49 A30 0.05492 -0.05490 0.000001000.00000 50 A31 -0.06154 0.01326 0.000001000.00000 51 A32 -0.10260 0.13865 0.000001000.00000 52 A33 0.07579 -0.07754 0.000001000.00000 53 A34 0.10462 -0.12107 0.000001000.00000 54 A35 -0.04098 0.02690 0.000001000.00000 55 A36 0.11771 -0.14542 0.000001000.00000 56 A37 0.09967 -0.13055 0.000001000.00000 57 A38 0.00915 -0.02429 0.000001000.00000 58 A39 0.04179 -0.08525 0.000001000.00000 59 A40 0.11499 -0.05820 0.000001000.00000 60 D1 0.22377 -0.26340 0.000001000.00000 61 D2 0.20237 -0.20770 0.000001000.00000 62 D3 0.05961 -0.05319 0.000001000.00000 63 D4 0.03821 0.00251 0.000001000.00000 64 D5 -0.16505 0.18013 0.000001000.00000 65 D6 -0.00012 -0.02241 0.000001000.00000 66 D7 0.01674 -0.00849 0.000001000.00000 67 D8 -0.00462 0.05943 0.000001000.00000 68 D9 0.03879 -0.06692 0.000001000.00000 69 D10 0.01744 0.00101 0.000001000.00000 70 D11 -0.04074 0.03698 0.000001000.00000 71 D12 -0.04938 0.03710 0.000001000.00000 72 D13 -0.22181 0.22773 0.000001000.00000 73 D14 -0.04817 0.03926 0.000001000.00000 74 D15 -0.02000 -0.02852 0.000001000.00000 75 D16 -0.02864 -0.02840 0.000001000.00000 76 D17 -0.20107 0.16223 0.000001000.00000 77 D18 -0.02742 -0.02624 0.000001000.00000 78 D19 -0.03275 0.08334 0.000001000.00000 79 D20 -0.02936 0.07707 0.000001000.00000 80 D21 -0.01838 0.08441 0.000001000.00000 81 D22 -0.01499 0.07814 0.000001000.00000 82 D23 0.05666 -0.09934 0.000001000.00000 83 D24 0.04479 -0.02364 0.000001000.00000 84 D25 0.26635 -0.19075 0.000001000.00000 85 D26 0.03773 -0.08337 0.000001000.00000 86 D27 0.02586 -0.00767 0.000001000.00000 87 D28 0.24742 -0.17478 0.000001000.00000 88 D29 0.11444 -0.15165 0.000001000.00000 89 D30 0.10257 -0.07595 0.000001000.00000 90 D31 0.32413 -0.24305 0.000001000.00000 91 D32 -0.04614 0.05124 0.000001000.00000 92 D33 -0.05801 0.12694 0.000001000.00000 93 D34 0.16355 -0.04017 0.000001000.00000 94 D35 -0.04537 0.04378 0.000001000.00000 95 D36 -0.13656 0.06533 0.000001000.00000 96 D37 -0.22558 0.07610 0.000001000.00000 97 D38 0.04704 -0.07031 0.000001000.00000 98 D39 0.02564 -0.01461 0.000001000.00000 99 D40 -0.07463 0.11968 0.000001000.00000 100 D41 -0.13042 0.08694 0.000001000.00000 101 D42 -0.18715 0.09233 0.000001000.00000 102 D43 -0.05971 0.07333 0.000001000.00000 103 D44 -0.11550 0.04059 0.000001000.00000 104 D45 -0.17223 0.04598 0.000001000.00000 105 D46 -0.08446 0.09417 0.000001000.00000 106 D47 -0.14026 0.06143 0.000001000.00000 107 D48 -0.19698 0.06682 0.000001000.00000 108 D49 -0.00826 0.04695 0.000001000.00000 109 D50 0.00611 0.04802 0.000001000.00000 110 D51 -0.03990 0.10468 0.000001000.00000 111 D52 -0.03651 0.09841 0.000001000.00000 112 D53 -0.01541 0.06829 0.000001000.00000 113 D54 0.06558 -0.13178 0.000001000.00000 114 D55 0.12337 -0.18409 0.000001000.00000 115 D56 -0.03722 0.01880 0.000001000.00000 RFO step: Lambda0=3.024232458D-02 Lambda=-2.47860905D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.02198437 RMS(Int)= 0.00041746 Iteration 2 RMS(Cart)= 0.00041720 RMS(Int)= 0.00016294 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66580 0.00481 0.00000 -0.01112 -0.01093 2.65487 R2 2.01429 0.00200 0.00000 0.00056 0.00085 2.01514 R3 2.03303 -0.00036 0.00000 -0.00028 -0.00028 2.03275 R4 2.55855 -0.01168 0.00000 0.00658 0.00655 2.56510 R5 2.03351 -0.00084 0.00000 -0.00078 -0.00078 2.03273 R6 2.66633 0.00532 0.00000 -0.01067 -0.01089 2.65544 R7 2.03275 -0.00096 0.00000 -0.00082 -0.00082 2.03193 R8 3.71677 -0.01177 0.00000 0.05588 0.05582 3.77259 R9 2.03270 -0.00021 0.00000 -0.00022 -0.00022 2.03248 R10 2.01780 0.00075 0.00000 -0.00065 -0.00075 2.01705 R11 4.17192 0.00435 0.00000 0.03662 0.03679 4.20871 R12 2.69789 0.00754 0.00000 -0.01180 -0.01178 2.68611 R13 4.02387 0.00583 0.00000 0.03559 0.03559 4.05946 R14 2.02468 0.00103 0.00000 -0.00012 -0.00012 2.02456 R15 2.01056 0.00086 0.00000 0.00053 0.00051 2.01107 R16 4.09242 0.00089 0.00000 0.03282 0.03279 4.12521 R17 2.03277 0.00100 0.00000 -0.00028 -0.00028 2.03249 R18 2.02050 0.00079 0.00000 -0.00065 -0.00065 2.01985 R19 3.84946 -0.01410 0.00000 0.05175 0.05160 3.90106 A1 2.17781 -0.00261 0.00000 0.00292 0.00304 2.18084 A2 2.03571 -0.00064 0.00000 0.00482 0.00464 2.04035 A3 1.99344 -0.00066 0.00000 0.00105 0.00092 1.99436 A4 2.15956 -0.00288 0.00000 -0.00454 -0.00456 2.15499 A5 2.06324 -0.00062 0.00000 -0.00153 -0.00156 2.06168 A6 2.05628 0.00316 0.00000 0.00508 0.00504 2.06133 A7 2.14675 -0.00308 0.00000 -0.00625 -0.00668 2.14007 A8 2.06295 0.00327 0.00000 0.00529 0.00547 2.06843 A9 2.07013 -0.00054 0.00000 0.00026 0.00046 2.07059 A10 1.77690 0.00511 0.00000 0.00311 0.00311 1.78001 A11 2.03403 -0.00082 0.00000 0.00656 0.00671 2.04074 A12 2.15507 -0.00243 0.00000 -0.00208 -0.00228 2.15279 A13 1.59473 0.00428 0.00000 0.01437 0.01442 1.60915 A14 1.89056 -0.00414 0.00000 -0.01159 -0.01160 1.87896 A15 1.99853 -0.00135 0.00000 0.00180 0.00172 2.00025 A16 1.56864 -0.00346 0.00000 -0.01416 -0.01413 1.55451 A17 1.94558 0.00845 0.00000 -0.01366 -0.01369 1.93189 A18 1.93381 -0.00308 0.00000 -0.00055 -0.00063 1.93319 A19 1.62118 0.00390 0.00000 -0.00908 -0.00917 1.61201 A20 1.73274 -0.00478 0.00000 0.00900 0.00891 1.74166 A21 2.02063 -0.00166 0.00000 0.00563 0.00573 2.02635 A22 2.10154 0.00010 0.00000 0.00566 0.00555 2.10709 A23 1.27296 0.00511 0.00000 -0.00999 -0.01003 1.26294 A24 2.04621 0.00807 0.00000 -0.01494 -0.01486 2.03134 A25 2.07730 -0.00235 0.00000 -0.00466 -0.00478 2.07252 A26 1.83728 -0.00231 0.00000 -0.02983 -0.03007 1.80721 A27 1.95536 0.00076 0.00000 0.01211 0.01214 1.96750 A28 2.20210 -0.00513 0.00000 -0.00590 -0.00606 2.19605 A29 1.12353 0.00630 0.00000 0.01746 0.01799 1.14152 A30 2.06971 0.00665 0.00000 0.01081 0.01008 2.07979 A31 1.99233 0.00024 0.00000 0.00576 0.00566 1.99799 A32 1.19917 -0.00759 0.00000 0.01153 0.01144 1.21060 A33 1.75149 0.00627 0.00000 -0.00374 -0.00393 1.74756 A34 1.43315 0.00664 0.00000 -0.00669 -0.00671 1.42644 A35 1.90034 -0.00428 0.00000 -0.01118 -0.01104 1.88930 A36 1.45759 0.00850 0.00000 -0.00680 -0.00679 1.45081 A37 1.54056 0.00797 0.00000 -0.00703 -0.00692 1.53365 A38 1.96114 -0.00202 0.00000 -0.01344 -0.01387 1.94726 A39 1.54813 0.00623 0.00000 -0.00180 -0.00162 1.54650 A40 1.65618 0.00471 0.00000 -0.00364 -0.00351 1.65267 D1 0.58847 0.01223 0.00000 -0.03271 -0.03269 0.55577 D2 -2.65274 0.00829 0.00000 -0.04452 -0.04463 -2.69737 D3 -2.98778 0.00152 0.00000 -0.00860 -0.00837 -2.99615 D4 0.05420 -0.00243 0.00000 -0.02041 -0.02031 0.03390 D5 -1.69580 -0.01232 0.00000 0.00928 0.00957 -1.68623 D6 1.87122 -0.00185 0.00000 -0.01513 -0.01499 1.85623 D7 0.03675 0.00050 0.00000 -0.00488 -0.00500 0.03175 D8 3.08913 -0.00414 0.00000 -0.01418 -0.01434 3.07479 D9 -3.00559 0.00462 0.00000 0.00723 0.00728 -2.99832 D10 0.04678 -0.00002 0.00000 -0.00207 -0.00206 0.04472 D11 0.96489 0.00030 0.00000 0.01039 0.01035 0.97525 D12 3.01752 -0.00173 0.00000 0.00156 0.00158 3.01910 D13 -0.60580 -0.01291 0.00000 0.01705 0.01703 -0.58878 D14 1.43718 0.00002 0.00000 0.01002 0.00992 1.44709 D15 -2.08713 0.00478 0.00000 0.01949 0.01945 -2.06768 D16 -0.03451 0.00275 0.00000 0.01066 0.01068 -0.02382 D17 2.62536 -0.00844 0.00000 0.02615 0.02613 2.65148 D18 -1.61485 0.00450 0.00000 0.01912 0.01902 -1.59583 D19 -0.89474 -0.00369 0.00000 0.01893 0.01920 -0.87554 D20 -2.97175 -0.00284 0.00000 0.01706 0.01727 -2.95448 D21 -3.04803 -0.00354 0.00000 0.01513 0.01525 -3.03278 D22 1.15814 -0.00268 0.00000 0.01327 0.01332 1.17147 D23 -0.43527 0.00247 0.00000 -0.02771 -0.02760 -0.46287 D24 -1.62363 -0.00372 0.00000 -0.03854 -0.03829 -1.66192 D25 2.08650 0.00393 0.00000 -0.06451 -0.06432 2.02218 D26 0.06445 0.00114 0.00000 -0.02951 -0.02946 0.03499 D27 -1.12391 -0.00505 0.00000 -0.04034 -0.04015 -1.16406 D28 2.58622 0.00259 0.00000 -0.06631 -0.06618 2.52004 D29 1.38123 0.00456 0.00000 -0.03626 -0.03627 1.34495 D30 0.19286 -0.00162 0.00000 -0.04709 -0.04696 0.14590 D31 -2.38019 0.00602 0.00000 -0.07306 -0.07299 -2.45318 D32 -2.19259 -0.00557 0.00000 -0.02129 -0.02120 -2.21379 D33 2.90223 -0.01176 0.00000 -0.03212 -0.03189 2.87034 D34 0.32918 -0.00411 0.00000 -0.05809 -0.05792 0.27126 D35 1.89668 -0.00033 0.00000 0.02729 0.02740 1.92408 D36 -2.51063 0.00234 0.00000 0.05562 0.05526 -2.45538 D37 -0.68155 0.00304 0.00000 0.06630 0.06660 -0.61495 D38 -0.93937 0.00016 0.00000 -0.02237 -0.02220 -0.96156 D39 2.10261 -0.00378 0.00000 -0.03418 -0.03413 2.06848 D40 0.74784 -0.00152 0.00000 0.04502 0.04523 0.79308 D41 2.72628 0.00173 0.00000 0.05540 0.05566 2.78194 D42 -1.56494 0.00256 0.00000 0.06099 0.06116 -1.50378 D43 -1.41744 0.00056 0.00000 0.04274 0.04277 -1.37467 D44 0.56099 0.00382 0.00000 0.05312 0.05319 0.61419 D45 2.55295 0.00465 0.00000 0.05870 0.05870 2.61166 D46 2.89403 -0.00084 0.00000 0.04366 0.04371 2.93774 D47 -1.41072 0.00242 0.00000 0.05404 0.05414 -1.35658 D48 0.58124 0.00325 0.00000 0.05962 0.05964 0.64089 D49 1.23492 -0.00078 0.00000 0.02195 0.02216 1.25708 D50 -0.91837 -0.00063 0.00000 0.01816 0.01822 -0.90016 D51 1.25052 -0.00468 0.00000 0.01560 0.01567 1.26619 D52 -0.82649 -0.00383 0.00000 0.01374 0.01374 -0.81275 D53 -2.90301 -0.00177 0.00000 0.01863 0.01863 -2.88437 D54 0.08770 0.00304 0.00000 -0.04121 -0.04110 0.04660 D55 1.90420 0.00513 0.00000 -0.04976 -0.04977 1.85442 D56 -1.66962 -0.00500 0.00000 -0.03479 -0.03470 -1.70432 Item Value Threshold Converged? Maximum Force 0.014102 0.000450 NO RMS Force 0.004875 0.000300 NO Maximum Displacement 0.097285 0.001800 NO RMS Displacement 0.022082 0.001200 NO Predicted change in Energy= 1.240736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062120 0.101428 0.083272 2 6 0 -0.000964 -0.126492 1.468122 3 6 0 1.092115 -0.157288 2.272324 4 6 0 2.392285 0.074810 1.792459 5 6 0 2.204287 1.868543 0.936495 6 6 0 1.088237 1.892496 0.056539 7 1 0 -0.971184 -0.180381 1.929472 8 1 0 0.947167 -0.276111 3.331116 9 1 0 0.869136 -0.193534 -0.548283 10 1 0 -0.872777 0.241129 -0.430100 11 1 0 3.176777 0.143527 2.525016 12 1 0 2.718267 -0.213863 0.817937 13 1 0 3.167957 1.797850 0.473745 14 1 0 2.135090 2.283728 1.913930 15 1 0 1.359760 1.691586 -0.964593 16 1 0 0.213627 2.496031 0.171678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404897 0.000000 3 C 2.433058 1.357392 0.000000 4 C 2.889930 2.423502 1.405198 0.000000 5 C 2.905093 3.020915 2.669337 1.996370 0.000000 6 C 2.064354 2.693555 3.018499 2.831597 1.421431 7 H 2.134382 1.075674 2.091718 3.375918 3.907392 8 H 3.387378 2.095730 1.075253 2.139855 3.451681 9 H 1.066368 2.197148 2.829640 2.805542 2.870428 10 H 1.075685 2.120954 3.364912 3.953234 3.739569 11 H 3.957900 3.359758 2.121357 1.075542 2.538664 12 H 2.773852 2.797247 2.182387 1.067374 2.148172 13 H 3.560413 3.838482 3.371435 2.304244 1.071352 14 H 3.522918 3.251251 2.678583 2.227156 1.064212 15 H 2.304452 3.327924 3.737326 3.358780 2.087744 16 H 2.401020 2.933333 3.496364 3.638103 2.222930 6 7 8 9 10 6 C 0.000000 7 H 3.470722 0.000000 8 H 3.930090 2.377781 0.000000 9 H 2.182965 3.086458 3.881063 0.000000 10 H 2.609483 2.398944 4.210282 1.799211 0.000000 11 H 3.676177 4.202995 2.407707 3.857977 5.014092 12 H 2.770104 3.853398 3.075181 2.299186 3.828865 13 H 2.123266 4.813007 4.171067 3.208540 4.423556 14 H 2.167687 3.964974 3.157903 3.715099 4.325962 15 H 1.075547 4.160910 4.742908 1.991910 2.715461 16 H 1.068856 3.414205 4.266720 2.860384 2.574294 11 12 13 14 15 11 H 0.000000 12 H 1.803352 0.000000 13 H 2.635257 2.089899 0.000000 14 H 2.457438 2.789132 1.837669 0.000000 15 H 4.227932 2.941715 2.312938 3.039352 0.000000 16 H 4.455641 3.746251 3.050700 2.602410 1.803293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634281 -1.365756 0.461338 2 6 0 -1.377884 -0.410134 -0.251105 3 6 0 -1.102963 0.918981 -0.231543 4 6 0 -0.017690 1.457567 0.480280 5 6 0 1.521968 0.436136 -0.275779 6 6 0 1.258825 -0.960575 -0.255275 7 1 0 -2.141008 -0.759910 -0.923693 8 1 0 -1.685158 1.572779 -0.855856 9 1 0 -0.150727 -1.191127 1.395587 10 1 0 -0.854879 -2.399955 0.264188 11 1 0 0.185150 2.504498 0.340348 12 1 0 0.335292 1.056087 1.404134 13 1 0 2.190985 0.800844 0.477347 14 1 0 1.404026 0.998599 -1.171475 15 1 0 1.663647 -1.447003 0.614384 16 1 0 1.164833 -1.592123 -1.112460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4063981 4.0171606 2.4547779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6931689448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.596719496 A.U. after 14 cycles Convg = 0.5573D-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 0.017785675 0.043292883 0.005323298 2 6 0.000994189 -0.016703416 0.007332583 3 6 -0.007817313 -0.017355683 -0.000619899 4 6 -0.005050501 0.030806200 -0.019497706 5 6 -0.004113848 -0.029462785 0.026487237 6 6 -0.014642158 -0.031926299 -0.019046737 7 1 -0.000096414 0.001447842 -0.001539986 8 1 0.001085929 0.004373864 -0.000112004 9 1 -0.001458936 -0.023189696 0.004155853 10 1 0.001901500 0.001275971 -0.002528133 11 1 0.002364634 0.001476423 -0.002933384 12 1 -0.001460017 -0.024207073 0.002492222 13 1 0.003019018 0.012834565 0.002272711 14 1 0.003342095 0.022898603 -0.004090658 15 1 -0.000962604 0.017047036 -0.004376935 16 1 0.005108751 0.007391566 0.006681538 ------------------------------------------------------------------- Cartesian Forces: Max 0.043292883 RMS 0.014306710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011716951 RMS 0.004180078 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.02825 0.01224 0.01633 0.01755 0.01842 Eigenvalues --- 0.02027 0.03321 0.03879 0.04398 0.04648 Eigenvalues --- 0.05077 0.05734 0.05847 0.06199 0.06878 Eigenvalues --- 0.07364 0.07861 0.08136 0.08882 0.09211 Eigenvalues --- 0.09703 0.10305 0.10874 0.15347 0.15785 Eigenvalues --- 0.16103 0.17194 0.18657 0.30344 0.31798 Eigenvalues --- 0.33700 0.34809 0.36014 0.36018 0.36247 Eigenvalues --- 0.36274 0.36974 0.37220 0.37229 0.37231 Eigenvalues --- 0.38916 0.459251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06054 -0.00205 -0.00396 0.00647 -0.00082 R6 R7 R8 R9 R10 1 -0.06751 0.00015 0.29436 -0.00640 -0.00956 R11 R12 R13 R14 R15 1 0.02407 -0.09673 -0.01486 -0.00702 -0.00977 R16 R17 R18 R19 A1 1 0.06589 -0.00357 -0.00817 0.33102 0.05091 A2 A3 A4 A5 A6 1 0.00357 0.01542 0.03104 0.01725 -0.04320 A7 A8 A9 A10 A11 1 0.02206 -0.03885 0.02189 -0.03410 0.01097 A12 A13 A14 A15 A16 1 0.04187 -0.00467 0.01456 0.02165 0.00142 A17 A18 A19 A20 A21 1 -0.15928 0.00811 -0.05842 0.05935 0.03119 A22 A23 A24 A25 A26 1 0.01338 -0.08392 -0.14618 0.03065 -0.04891 A27 A28 A29 A30 A31 1 0.01035 0.06034 -0.05071 -0.05776 0.01118 A32 A33 A34 A35 A36 1 0.13722 -0.07570 -0.11834 0.02752 -0.14359 A37 A38 A39 A40 D1 1 -0.12780 -0.02510 -0.08349 -0.05868 -0.25454 D2 D3 D4 D5 D6 1 -0.20276 -0.04933 0.00244 0.17709 -0.02066 D7 D8 D9 D10 D11 1 -0.00943 0.05291 -0.06482 -0.00247 0.03310 D12 D13 D14 D15 D16 1 0.03328 0.22125 0.03363 -0.02605 -0.02587 D17 D18 D19 D20 D21 1 0.16210 -0.02552 0.08911 0.07940 0.08756 D22 D23 D24 D25 D26 1 0.07785 -0.09618 -0.02457 -0.19379 -0.08232 D27 D28 D29 D30 D31 1 -0.01071 -0.17993 -0.14700 -0.07540 -0.24462 D32 D33 D34 D35 D36 1 0.05326 0.12487 -0.04436 0.04487 0.07101 D37 D38 D39 D40 D41 1 0.07988 -0.06414 -0.01236 0.11597 0.08824 D42 D43 D44 D45 D46 1 0.09224 0.07392 0.04620 0.05020 0.09328 D47 D48 D49 D50 D51 1 0.06556 0.06955 0.05097 0.04942 0.10704 D52 D53 D54 D55 D56 1 0.09732 0.06890 -0.13007 -0.18089 0.01937 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05513 -0.06054 -0.03397 -0.02825 2 R2 -0.01302 -0.00205 0.02520 0.01224 3 R3 -0.00703 -0.00396 0.00175 0.01633 4 R4 -0.07044 0.00647 -0.00095 0.01755 5 R5 -0.00951 -0.00082 -0.00503 0.01842 6 R6 0.05522 -0.06751 0.00163 0.02027 7 R7 -0.00974 0.00015 -0.00157 0.03321 8 R8 -0.12296 0.29436 0.00196 0.03879 9 R9 -0.00712 -0.00640 0.00077 0.04398 10 R10 -0.00948 -0.00956 -0.00007 0.04648 11 R11 0.08204 0.02407 0.00264 0.05077 12 R12 0.04890 -0.09673 0.00005 0.05734 13 R13 0.12378 -0.01486 0.00031 0.05847 14 R14 0.00076 -0.00702 0.00213 0.06199 15 R15 -0.00312 -0.00977 -0.00145 0.06878 16 R16 0.06740 0.06589 0.00018 0.07364 17 R17 0.00313 -0.00357 -0.00070 0.07861 18 R18 -0.00065 -0.00817 0.00068 0.08136 19 R19 -0.15678 0.33102 -0.00271 0.08882 20 A1 -0.02296 0.05091 0.00132 0.09211 21 A2 -0.02809 0.00357 0.00064 0.09703 22 A3 -0.00752 0.01542 -0.00048 0.10305 23 A4 -0.02484 0.03104 0.00057 0.10874 24 A5 0.00206 0.01725 0.00139 0.15347 25 A6 0.01996 -0.04320 0.00161 0.15785 26 A7 -0.02858 0.02206 0.00059 0.16103 27 A8 0.02201 -0.03885 0.00425 0.17194 28 A9 0.00420 0.02189 -0.00178 0.18657 29 A10 0.07471 -0.03410 -0.00076 0.30344 30 A11 -0.03104 0.01097 0.00117 0.31798 31 A12 -0.02881 0.04187 0.00350 0.33700 32 A13 0.06913 -0.00467 0.00250 0.34809 33 A14 -0.03879 0.01456 -0.00039 0.36014 34 A15 -0.01354 0.02165 -0.00066 0.36018 35 A16 -0.03437 0.00142 -0.00006 0.36247 36 A17 0.11719 -0.15928 -0.00063 0.36274 37 A18 -0.02833 0.00811 0.00006 0.36974 38 A19 0.07379 -0.05842 0.00083 0.37220 39 A20 -0.03746 0.05935 0.00010 0.37229 40 A21 -0.02723 0.03119 -0.00004 0.37231 41 A22 -0.00958 0.01338 0.00118 0.38916 42 A23 0.08902 -0.08392 -0.01037 0.45925 43 A24 0.09572 -0.14618 0.000001000.00000 44 A25 -0.02698 0.03065 0.000001000.00000 45 A26 0.02817 -0.04891 0.000001000.00000 46 A27 -0.06857 0.01035 0.000001000.00000 47 A28 0.03126 0.06034 0.000001000.00000 48 A29 0.01530 -0.05071 0.000001000.00000 49 A30 0.06992 -0.05776 0.000001000.00000 50 A31 -0.06366 0.01118 0.000001000.00000 51 A32 -0.10727 0.13722 0.000001000.00000 52 A33 0.08320 -0.07570 0.000001000.00000 53 A34 0.11095 -0.11834 0.000001000.00000 54 A35 -0.05024 0.02752 0.000001000.00000 55 A36 0.12595 -0.14359 0.000001000.00000 56 A37 0.10628 -0.12780 0.000001000.00000 57 A38 0.00520 -0.02510 0.000001000.00000 58 A39 0.04635 -0.08349 0.000001000.00000 59 A40 0.12311 -0.05868 0.000001000.00000 60 D1 0.23204 -0.25454 0.000001000.00000 61 D2 0.20321 -0.20276 0.000001000.00000 62 D3 0.06045 -0.04933 0.000001000.00000 63 D4 0.03161 0.00244 0.000001000.00000 64 D5 -0.17936 0.17709 0.000001000.00000 65 D6 -0.00758 -0.02066 0.000001000.00000 66 D7 0.01663 -0.00943 0.000001000.00000 67 D8 -0.01148 0.05291 0.000001000.00000 68 D9 0.04653 -0.06482 0.000001000.00000 69 D10 0.01842 -0.00247 0.000001000.00000 70 D11 -0.03976 0.03310 0.000001000.00000 71 D12 -0.05209 0.03328 0.000001000.00000 72 D13 -0.23585 0.22125 0.000001000.00000 73 D14 -0.04743 0.03363 0.000001000.00000 74 D15 -0.01257 -0.02605 0.000001000.00000 75 D16 -0.02491 -0.02587 0.000001000.00000 76 D17 -0.20866 0.16210 0.000001000.00000 77 D18 -0.02024 -0.02552 0.000001000.00000 78 D19 -0.03100 0.08911 0.000001000.00000 79 D20 -0.02744 0.07940 0.000001000.00000 80 D21 -0.01635 0.08756 0.000001000.00000 81 D22 -0.01279 0.07785 0.000001000.00000 82 D23 0.05146 -0.09618 0.000001000.00000 83 D24 0.03131 -0.02457 0.000001000.00000 84 D25 0.26210 -0.19379 0.000001000.00000 85 D26 0.03041 -0.08232 0.000001000.00000 86 D27 0.01027 -0.01071 0.000001000.00000 87 D28 0.24106 -0.17993 0.000001000.00000 88 D29 0.11106 -0.14700 0.000001000.00000 89 D30 0.09092 -0.07540 0.000001000.00000 90 D31 0.32171 -0.24462 0.000001000.00000 91 D32 -0.05905 0.05326 0.000001000.00000 92 D33 -0.07919 0.12487 0.000001000.00000 93 D34 0.15160 -0.04436 0.000001000.00000 94 D35 -0.03938 0.04487 0.000001000.00000 95 D36 -0.12491 0.07101 0.000001000.00000 96 D37 -0.21611 0.07988 0.000001000.00000 97 D38 0.04157 -0.06414 0.000001000.00000 98 D39 0.01273 -0.01236 0.000001000.00000 99 D40 -0.06417 0.11597 0.000001000.00000 100 D41 -0.11828 0.08824 0.000001000.00000 101 D42 -0.17719 0.09224 0.000001000.00000 102 D43 -0.04929 0.07392 0.000001000.00000 103 D44 -0.10340 0.04620 0.000001000.00000 104 D45 -0.16231 0.05020 0.000001000.00000 105 D46 -0.07520 0.09328 0.000001000.00000 106 D47 -0.12931 0.06556 0.000001000.00000 107 D48 -0.18822 0.06955 0.000001000.00000 108 D49 -0.00181 0.05097 0.000001000.00000 109 D50 0.01284 0.04942 0.000001000.00000 110 D51 -0.03894 0.10704 0.000001000.00000 111 D52 -0.03538 0.09732 0.000001000.00000 112 D53 -0.00975 0.06890 0.000001000.00000 113 D54 0.05699 -0.13007 0.000001000.00000 114 D55 0.11660 -0.18089 0.000001000.00000 115 D56 -0.05352 0.01937 0.000001000.00000 RFO step: Lambda0=2.266321838D-02 Lambda=-2.08323499D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.02163036 RMS(Int)= 0.00040565 Iteration 2 RMS(Cart)= 0.00039738 RMS(Int)= 0.00016479 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65487 0.00302 0.00000 -0.01332 -0.01311 2.64176 R2 2.01514 0.00146 0.00000 0.00049 0.00078 2.01593 R3 2.03275 -0.00028 0.00000 -0.00026 -0.00026 2.03249 R4 2.56510 -0.00892 0.00000 0.00757 0.00753 2.57263 R5 2.03273 -0.00065 0.00000 -0.00072 -0.00072 2.03201 R6 2.65544 0.00351 0.00000 -0.01257 -0.01282 2.64262 R7 2.03193 -0.00074 0.00000 -0.00073 -0.00073 2.03120 R8 3.77259 -0.00956 0.00000 0.06037 0.06031 3.83290 R9 2.03248 -0.00018 0.00000 -0.00026 -0.00026 2.03222 R10 2.01705 0.00064 0.00000 -0.00026 -0.00038 2.01667 R11 4.20871 0.00435 0.00000 0.04432 0.04448 4.25319 R12 2.68611 0.00461 0.00000 -0.01642 -0.01638 2.66973 R13 4.05946 0.00568 0.00000 0.04277 0.04277 4.10223 R14 2.02456 0.00089 0.00000 0.00014 0.00014 2.02470 R15 2.01107 0.00070 0.00000 0.00074 0.00072 2.01178 R16 4.12521 0.00124 0.00000 0.03985 0.03981 4.16501 R17 2.03249 0.00073 0.00000 -0.00052 -0.00052 2.03197 R18 2.01985 0.00071 0.00000 -0.00034 -0.00034 2.01950 R19 3.90106 -0.01172 0.00000 0.05470 0.05459 3.95565 A1 2.18084 -0.00237 0.00000 -0.00130 -0.00115 2.17969 A2 2.04035 -0.00035 0.00000 0.00611 0.00595 2.04629 A3 1.99436 -0.00054 0.00000 0.00125 0.00118 1.99554 A4 2.15499 -0.00244 0.00000 -0.00399 -0.00393 2.15106 A5 2.06168 -0.00039 0.00000 -0.00057 -0.00064 2.06103 A6 2.06133 0.00246 0.00000 0.00324 0.00316 2.06449 A7 2.14007 -0.00248 0.00000 -0.00486 -0.00527 2.13480 A8 2.06843 0.00247 0.00000 0.00284 0.00300 2.07143 A9 2.07059 -0.00035 0.00000 0.00089 0.00106 2.07165 A10 1.78001 0.00432 0.00000 0.00397 0.00397 1.78398 A11 2.04074 -0.00049 0.00000 0.00784 0.00799 2.04873 A12 2.15279 -0.00228 0.00000 -0.00425 -0.00443 2.14836 A13 1.60915 0.00372 0.00000 0.01611 0.01613 1.62528 A14 1.87896 -0.00346 0.00000 -0.01187 -0.01188 1.86708 A15 2.00025 -0.00111 0.00000 0.00130 0.00124 2.00149 A16 1.55451 -0.00285 0.00000 -0.01373 -0.01372 1.54080 A17 1.93189 0.00730 0.00000 -0.01293 -0.01292 1.91897 A18 1.93319 -0.00235 0.00000 -0.00029 -0.00032 1.93286 A19 1.61201 0.00324 0.00000 -0.00841 -0.00851 1.60350 A20 1.74166 -0.00384 0.00000 0.00971 0.00963 1.75129 A21 2.02635 -0.00123 0.00000 0.00772 0.00782 2.03417 A22 2.10709 0.00004 0.00000 0.00402 0.00393 2.11103 A23 1.26294 0.00442 0.00000 -0.00801 -0.00808 1.25486 A24 2.03134 0.00695 0.00000 -0.01369 -0.01360 2.01774 A25 2.07252 -0.00216 0.00000 -0.00678 -0.00687 2.06565 A26 1.80721 -0.00172 0.00000 -0.02845 -0.02866 1.77856 A27 1.96750 0.00096 0.00000 0.01472 0.01476 1.98226 A28 2.19605 -0.00452 0.00000 -0.00875 -0.00893 2.18711 A29 1.14152 0.00562 0.00000 0.02032 0.02083 1.16235 A30 2.07979 0.00536 0.00000 0.00835 0.00748 2.08727 A31 1.99799 0.00014 0.00000 0.00526 0.00517 2.00317 A32 1.21060 -0.00652 0.00000 0.00990 0.00982 1.22042 A33 1.74756 0.00538 0.00000 -0.00183 -0.00197 1.74558 A34 1.42644 0.00582 0.00000 -0.00435 -0.00441 1.42203 A35 1.88930 -0.00361 0.00000 -0.01057 -0.01044 1.87886 A36 1.45081 0.00739 0.00000 -0.00518 -0.00517 1.44564 A37 1.53365 0.00690 0.00000 -0.00502 -0.00493 1.52872 A38 1.94726 -0.00142 0.00000 -0.01284 -0.01325 1.93401 A39 1.54650 0.00531 0.00000 -0.00113 -0.00093 1.54557 A40 1.65267 0.00377 0.00000 -0.00429 -0.00422 1.64845 D1 0.55577 0.01103 0.00000 -0.02433 -0.02430 0.53147 D2 -2.69737 0.00727 0.00000 -0.03825 -0.03833 -2.73570 D3 -2.99615 0.00149 0.00000 -0.00632 -0.00612 -3.00227 D4 0.03390 -0.00227 0.00000 -0.02024 -0.02015 0.01375 D5 -1.68623 -0.01073 0.00000 0.00515 0.00535 -1.68088 D6 1.85623 -0.00146 0.00000 -0.01348 -0.01337 1.84286 D7 0.03175 0.00029 0.00000 -0.00585 -0.00595 0.02580 D8 3.07479 -0.00407 0.00000 -0.01933 -0.01945 3.05534 D9 -2.99832 0.00423 0.00000 0.00829 0.00833 -2.98999 D10 0.04472 -0.00013 0.00000 -0.00518 -0.00517 0.03955 D11 0.97525 -0.00008 0.00000 0.00719 0.00715 0.98239 D12 3.01910 -0.00163 0.00000 -0.00078 -0.00075 3.01835 D13 -0.58878 -0.01142 0.00000 0.01176 0.01175 -0.57703 D14 1.44709 -0.00030 0.00000 0.00614 0.00604 1.45314 D15 -2.06768 0.00413 0.00000 0.02057 0.02054 -2.04713 D16 -0.02382 0.00258 0.00000 0.01261 0.01264 -0.01118 D17 2.65148 -0.00720 0.00000 0.02515 0.02514 2.67663 D18 -1.59583 0.00391 0.00000 0.01953 0.01944 -1.57639 D19 -0.87554 -0.00299 0.00000 0.02150 0.02176 -0.85379 D20 -2.95448 -0.00252 0.00000 0.01692 0.01711 -2.93737 D21 -3.03278 -0.00308 0.00000 0.01596 0.01607 -3.01671 D22 1.17147 -0.00260 0.00000 0.01138 0.01143 1.18290 D23 -0.46287 0.00226 0.00000 -0.02463 -0.02455 -0.48743 D24 -1.66192 -0.00334 0.00000 -0.03803 -0.03778 -1.69970 D25 2.02218 0.00340 0.00000 -0.06366 -0.06343 1.95875 D26 0.03499 0.00110 0.00000 -0.02708 -0.02706 0.00793 D27 -1.16406 -0.00449 0.00000 -0.04049 -0.04029 -1.20435 D28 2.52004 0.00224 0.00000 -0.06611 -0.06594 2.45410 D29 1.34495 0.00420 0.00000 -0.03117 -0.03121 1.31375 D30 0.14590 -0.00139 0.00000 -0.04457 -0.04443 0.10147 D31 -2.45318 0.00534 0.00000 -0.07020 -0.07009 -2.52327 D32 -2.21379 -0.00490 0.00000 -0.02007 -0.02004 -2.23383 D33 2.87034 -0.01050 0.00000 -0.03347 -0.03327 2.83708 D34 0.27126 -0.00377 0.00000 -0.05910 -0.05892 0.21234 D35 1.92408 -0.00012 0.00000 0.02758 0.02774 1.95182 D36 -2.45538 0.00218 0.00000 0.05720 0.05681 -2.39857 D37 -0.61495 0.00317 0.00000 0.06997 0.07024 -0.54471 D38 -0.96156 0.00050 0.00000 -0.01753 -0.01738 -0.97894 D39 2.06848 -0.00326 0.00000 -0.03145 -0.03140 2.03708 D40 0.79308 -0.00150 0.00000 0.04050 0.04072 0.83380 D41 2.78194 0.00158 0.00000 0.05409 0.05435 2.83629 D42 -1.50378 0.00218 0.00000 0.05923 0.05943 -1.44435 D43 -1.37467 0.00053 0.00000 0.04224 0.04228 -1.33239 D44 0.61419 0.00360 0.00000 0.05583 0.05591 0.67010 D45 2.61166 0.00420 0.00000 0.06097 0.06099 2.67265 D46 2.93774 -0.00070 0.00000 0.04202 0.04207 2.97981 D47 -1.35658 0.00238 0.00000 0.05561 0.05570 -1.30088 D48 0.64089 0.00298 0.00000 0.06075 0.06078 0.70167 D49 1.25708 -0.00047 0.00000 0.02368 0.02388 1.28096 D50 -0.90016 -0.00056 0.00000 0.01814 0.01820 -0.88196 D51 1.26619 -0.00406 0.00000 0.01622 0.01628 1.28247 D52 -0.81275 -0.00358 0.00000 0.01164 0.01164 -0.80112 D53 -2.88437 -0.00154 0.00000 0.01840 0.01840 -2.86597 D54 0.04660 0.00268 0.00000 -0.03876 -0.03866 0.00794 D55 1.85442 0.00462 0.00000 -0.04530 -0.04531 1.80911 D56 -1.70432 -0.00448 0.00000 -0.03421 -0.03414 -1.73847 Item Value Threshold Converged? Maximum Force 0.011717 0.000450 NO RMS Force 0.004180 0.000300 NO Maximum Displacement 0.098238 0.001800 NO RMS Displacement 0.021716 0.001200 NO Predicted change in Energy= 3.466133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075345 0.081848 0.083966 2 6 0 -0.003444 -0.136091 1.462582 3 6 0 1.086644 -0.161545 2.277694 4 6 0 2.382266 0.060247 1.800475 5 6 0 2.209354 1.878580 0.918605 6 6 0 1.086214 1.914698 0.062365 7 1 0 -0.978514 -0.173192 1.914378 8 1 0 0.936035 -0.254825 3.337860 9 1 0 0.899575 -0.199422 -0.532115 10 1 0 -0.850447 0.213737 -0.447366 11 1 0 3.170735 0.137667 2.527672 12 1 0 2.702407 -0.233450 0.825737 13 1 0 3.167083 1.780679 0.448367 14 1 0 2.166539 2.298542 1.895923 15 1 0 1.327149 1.738670 -0.970678 16 1 0 0.204961 2.497316 0.223663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397958 0.000000 3 C 2.427840 1.361377 0.000000 4 C 2.875544 2.417506 1.398416 0.000000 5 C 2.911848 3.041593 2.696240 2.028282 0.000000 6 C 2.093242 2.711771 3.036193 2.853028 1.412761 7 H 2.127457 1.075295 2.096905 3.370803 3.919673 8 H 3.382597 2.100806 1.074865 2.134106 3.467788 9 H 1.066782 2.190495 2.816284 2.776108 2.852753 10 H 1.075546 2.118418 3.364388 3.940404 3.741652 11 H 3.944141 3.359282 2.120248 1.075403 2.558150 12 H 2.747924 2.781489 2.173486 1.067175 2.170806 13 H 3.546499 3.841208 3.383326 2.324654 1.071426 14 H 3.545421 3.289993 2.713660 2.250692 1.064591 15 H 2.329022 3.347530 3.771018 3.407296 2.089796 16 H 2.422973 2.917736 3.473607 3.628539 2.209834 6 7 8 9 10 6 C 0.000000 7 H 3.471648 0.000000 8 H 3.931698 2.387145 0.000000 9 H 2.204029 3.084353 3.870543 0.000000 10 H 2.627499 2.396654 4.211769 1.800127 0.000000 11 H 3.685214 4.205833 2.409220 3.825453 5.002653 12 H 2.794522 3.839004 3.071040 2.257238 3.800465 13 H 2.120607 4.811733 4.179715 3.166029 4.404338 14 H 2.162492 4.000147 3.180095 3.706804 4.351968 15 H 1.075273 4.158707 4.763453 2.032574 2.709465 16 H 1.068675 3.375017 4.219830 2.885495 2.603632 11 12 13 14 15 11 H 0.000000 12 H 1.803785 0.000000 13 H 2.650096 2.101201 0.000000 14 H 2.465136 2.800614 1.834309 0.000000 15 H 4.266201 3.001283 2.323964 3.038986 0.000000 16 H 4.435337 3.749241 3.055851 2.585296 1.805907 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543789 -1.395769 0.474046 2 6 0 -1.347228 -0.513475 -0.254193 3 6 0 -1.172157 0.836563 -0.244465 4 6 0 -0.145538 1.452061 0.478574 5 6 0 1.507316 0.536689 -0.259054 6 6 0 1.341469 -0.866288 -0.265624 7 1 0 -2.063488 -0.929490 -0.939876 8 1 0 -1.779991 1.440309 -0.893590 9 1 0 -0.069240 -1.165132 1.401210 10 1 0 -0.680463 -2.447579 0.295681 11 1 0 -0.007496 2.509413 0.339138 12 1 0 0.222045 1.073227 1.406060 13 1 0 2.122244 0.942589 0.518802 14 1 0 1.372534 1.108153 -1.147095 15 1 0 1.782264 -1.355434 0.584463 16 1 0 1.261148 -1.474734 -1.140501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4190548 3.9528042 2.4420151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3000472600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.596393508 A.U. after 13 cycles Convg = 0.2256D-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 0.013054022 0.036702526 0.004785545 2 6 -0.000511860 -0.014628457 0.003934161 3 6 -0.003921558 -0.015072899 0.000081274 4 6 -0.004480078 0.024415036 -0.014791813 5 6 -0.005595553 -0.023474601 0.021041589 6 6 -0.009264006 -0.025769392 -0.016119399 7 1 -0.000098055 0.001315031 -0.001137737 8 1 0.000759860 0.004090773 -0.000036337 9 1 -0.000943760 -0.020227229 0.004092983 10 1 0.001740334 0.000984933 -0.002323424 11 1 0.002098749 0.001048235 -0.002618496 12 1 -0.001448789 -0.020708150 0.002142211 13 1 0.002956712 0.011012056 0.002063220 14 1 0.003132241 0.019902629 -0.003691053 15 1 -0.001634499 0.014676811 -0.003451853 16 1 0.004156241 0.005732697 0.006029131 ------------------------------------------------------------------- Cartesian Forces: Max 0.036702526 RMS 0.011776735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009616897 RMS 0.003434728 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.03202 0.01425 0.01642 0.01757 0.01853 Eigenvalues --- 0.02037 0.03319 0.03965 0.04369 0.04627 Eigenvalues --- 0.05048 0.05748 0.05859 0.06187 0.06875 Eigenvalues --- 0.07376 0.07766 0.08171 0.08956 0.09227 Eigenvalues --- 0.09666 0.10293 0.10784 0.15339 0.15744 Eigenvalues --- 0.16114 0.17129 0.18651 0.30481 0.31954 Eigenvalues --- 0.33806 0.34897 0.36015 0.36018 0.36247 Eigenvalues --- 0.36274 0.36989 0.37220 0.37229 0.37231 Eigenvalues --- 0.38940 0.459381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06287 -0.00110 -0.00413 0.01255 -0.00062 R6 R7 R8 R9 R10 1 -0.07120 0.00039 0.30676 -0.00660 -0.00909 R11 R12 R13 R14 R15 1 0.04026 -0.10160 -0.00118 -0.00660 -0.00898 R16 R17 R18 R19 A1 1 0.07973 -0.00355 -0.00774 0.34119 0.04579 A2 A3 A4 A5 A6 1 0.00457 0.01459 0.03126 0.01871 -0.04482 A7 A8 A9 A10 A11 1 0.02241 -0.03999 0.02283 -0.03337 0.01303 A12 A13 A14 A15 A16 1 0.03850 -0.00221 0.01304 0.02009 0.00155 A17 A18 A19 A20 A21 1 -0.15990 0.00716 -0.05838 0.05904 0.03344 A22 A23 A24 A25 A26 1 0.01180 -0.08122 -0.14538 0.02640 -0.04732 A27 A28 A29 A30 A31 1 0.01446 0.05572 -0.04582 -0.06174 0.00839 A32 A33 A34 A35 A36 1 0.13611 -0.07373 -0.11590 0.02691 -0.14205 A37 A38 A39 A40 D1 1 -0.12486 -0.02549 -0.08179 -0.05958 -0.24495 D2 D3 D4 D5 D6 1 -0.19956 -0.04431 0.00108 0.17282 -0.02046 D7 D8 D9 D10 D11 1 -0.00986 0.04665 -0.05965 -0.00314 0.02973 D12 D13 D14 D15 D16 1 0.02938 0.21548 0.02811 -0.02291 -0.02326 D17 D18 D19 D20 D21 1 0.16284 -0.02453 0.09252 0.08044 0.08866 D22 D23 D24 D25 D26 1 0.07659 -0.09116 -0.02367 -0.19474 -0.08009 D27 D28 D29 D30 D31 1 -0.01260 -0.18367 -0.14156 -0.07407 -0.24514 D32 D33 D34 D35 D36 1 0.05619 0.12368 -0.04739 0.04498 0.07606 D37 D38 D39 D40 D41 1 0.08229 -0.05824 -0.01285 0.11111 0.08969 D42 D43 D44 D45 D46 1 0.09156 0.07295 0.05153 0.05340 0.09109 D47 D48 D49 D50 D51 1 0.06967 0.07154 0.05406 0.05020 0.10722 D52 D53 D54 D55 D56 1 0.09514 0.06876 -0.12615 -0.17655 0.02120 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05440 -0.06287 -0.02713 -0.03202 2 R2 -0.01443 -0.00110 0.02143 0.01425 3 R3 -0.00785 -0.00413 0.00580 0.01642 4 R4 -0.07628 0.01255 -0.00060 0.01757 5 R5 -0.01078 -0.00062 -0.00586 0.01853 6 R6 0.05499 -0.07120 0.00229 0.02037 7 R7 -0.01105 0.00039 -0.00166 0.03319 8 R8 -0.10836 0.30676 0.00168 0.03965 9 R9 -0.00795 -0.00660 0.00070 0.04369 10 R10 -0.01103 -0.00909 -0.00019 0.04627 11 R11 0.10859 0.04026 0.00209 0.05048 12 R12 0.04703 -0.10160 -0.00005 0.05748 13 R13 0.15324 -0.00118 0.00017 0.05859 14 R14 0.00093 -0.00660 0.00180 0.06187 15 R15 -0.00353 -0.00898 -0.00084 0.06875 16 R16 0.08985 0.07973 0.00000 0.07376 17 R17 0.00343 -0.00355 -0.00040 0.07766 18 R18 -0.00086 -0.00774 -0.00003 0.08171 19 R19 -0.14715 0.34119 -0.00107 0.08956 20 A1 -0.02298 0.04579 0.00073 0.09227 21 A2 -0.02792 0.00457 0.00062 0.09666 22 A3 -0.00736 0.01459 -0.00038 0.10293 23 A4 -0.02902 0.03126 0.00049 0.10784 24 A5 0.00173 0.01871 0.00085 0.15339 25 A6 0.02308 -0.04482 0.00117 0.15744 26 A7 -0.03353 0.02241 0.00035 0.16114 27 A8 0.02530 -0.03999 0.00362 0.17129 28 A9 0.00467 0.02283 -0.00148 0.18651 29 A10 0.08469 -0.03337 -0.00043 0.30481 30 A11 -0.03069 0.01303 0.00061 0.31954 31 A12 -0.03184 0.03850 0.00214 0.33806 32 A13 0.08285 -0.00221 0.00113 0.34897 33 A14 -0.04790 0.01304 -0.00024 0.36015 34 A15 -0.01331 0.02009 -0.00044 0.36018 35 A16 -0.04386 0.00155 -0.00004 0.36247 36 A17 0.12230 -0.15990 -0.00054 0.36274 37 A18 -0.03141 0.00716 -0.00009 0.36989 38 A19 0.07670 -0.05838 0.00063 0.37220 39 A20 -0.03786 0.05904 0.00010 0.37229 40 A21 -0.02675 0.03344 0.00000 0.37231 41 A22 -0.00744 0.01180 -0.00036 0.38940 42 A23 0.09325 -0.08122 -0.00678 0.45938 43 A24 0.09888 -0.14538 0.000001000.00000 44 A25 -0.03060 0.02640 0.000001000.00000 45 A26 0.01852 -0.04732 0.000001000.00000 46 A27 -0.06650 0.01446 0.000001000.00000 47 A28 0.03261 0.05572 0.000001000.00000 48 A29 0.02470 -0.04582 0.000001000.00000 49 A30 0.08555 -0.06174 0.000001000.00000 50 A31 -0.06599 0.00839 0.000001000.00000 51 A32 -0.11230 0.13611 0.000001000.00000 52 A33 0.09135 -0.07373 0.000001000.00000 53 A34 0.11830 -0.11590 0.000001000.00000 54 A35 -0.06034 0.02691 0.000001000.00000 55 A36 0.13478 -0.14205 0.000001000.00000 56 A37 0.11352 -0.12486 0.000001000.00000 57 A38 0.00036 -0.02549 0.000001000.00000 58 A39 0.05118 -0.08179 0.000001000.00000 59 A40 0.13159 -0.05958 0.000001000.00000 60 D1 0.24136 -0.24495 0.000001000.00000 61 D2 0.20331 -0.19956 0.000001000.00000 62 D3 0.06187 -0.04431 0.000001000.00000 63 D4 0.02383 0.00108 0.000001000.00000 64 D5 -0.19430 0.17282 0.000001000.00000 65 D6 -0.01543 -0.02046 0.000001000.00000 66 D7 0.01570 -0.00986 0.000001000.00000 67 D8 -0.02135 0.04665 0.000001000.00000 68 D9 0.05526 -0.05965 0.000001000.00000 69 D10 0.01822 -0.00314 0.000001000.00000 70 D11 -0.03949 0.02973 0.000001000.00000 71 D12 -0.05569 0.02938 0.000001000.00000 72 D13 -0.25114 0.21548 0.000001000.00000 73 D14 -0.04755 0.02811 0.000001000.00000 74 D15 -0.00371 -0.02291 0.000001000.00000 75 D16 -0.01991 -0.02326 0.000001000.00000 76 D17 -0.21536 0.16284 0.000001000.00000 77 D18 -0.01177 -0.02453 0.000001000.00000 78 D19 -0.02661 0.09252 0.000001000.00000 79 D20 -0.02410 0.08044 0.000001000.00000 80 D21 -0.01264 0.08866 0.000001000.00000 81 D22 -0.01013 0.07659 0.000001000.00000 82 D23 0.04541 -0.09116 0.000001000.00000 83 D24 0.01535 -0.02367 0.000001000.00000 84 D25 0.25440 -0.19474 0.000001000.00000 85 D26 0.02187 -0.08009 0.000001000.00000 86 D27 -0.00819 -0.01260 0.000001000.00000 87 D28 0.23086 -0.18367 0.000001000.00000 88 D29 0.10708 -0.14156 0.000001000.00000 89 D30 0.07702 -0.07407 0.000001000.00000 90 D31 0.31607 -0.24514 0.000001000.00000 91 D32 -0.07332 0.05619 0.000001000.00000 92 D33 -0.10338 0.12368 0.000001000.00000 93 D34 0.13567 -0.04739 0.000001000.00000 94 D35 -0.03123 0.04498 0.000001000.00000 95 D36 -0.10938 0.07606 0.000001000.00000 96 D37 -0.20050 0.08229 0.000001000.00000 97 D38 0.03651 -0.05824 0.000001000.00000 98 D39 -0.00153 -0.01285 0.000001000.00000 99 D40 -0.05173 0.11111 0.000001000.00000 100 D41 -0.10267 0.08969 0.000001000.00000 101 D42 -0.16400 0.09156 0.000001000.00000 102 D43 -0.03596 0.07295 0.000001000.00000 103 D44 -0.08690 0.05153 0.000001000.00000 104 D45 -0.14824 0.05340 0.000001000.00000 105 D46 -0.06330 0.09109 0.000001000.00000 106 D47 -0.11424 0.06967 0.000001000.00000 107 D48 -0.17558 0.07154 0.000001000.00000 108 D49 0.00720 0.05406 0.000001000.00000 109 D50 0.02118 0.05020 0.000001000.00000 110 D51 -0.03638 0.10722 0.000001000.00000 111 D52 -0.03387 0.09514 0.000001000.00000 112 D53 -0.00257 0.06876 0.000001000.00000 113 D54 0.04630 -0.12615 0.000001000.00000 114 D55 0.10796 -0.17655 0.000001000.00000 115 D56 -0.07244 0.02120 0.000001000.00000 RFO step: Lambda0=1.548893849D-02 Lambda=-1.71838640D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.02112801 RMS(Int)= 0.00039510 Iteration 2 RMS(Cart)= 0.00037498 RMS(Int)= 0.00016701 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64176 0.00171 0.00000 -0.01433 -0.01412 2.62764 R2 2.01593 0.00105 0.00000 0.00064 0.00091 2.01684 R3 2.03249 -0.00023 0.00000 -0.00025 -0.00025 2.03224 R4 2.57263 -0.00539 0.00000 0.01234 0.01229 2.58492 R5 2.03201 -0.00043 0.00000 -0.00048 -0.00048 2.03154 R6 2.64262 0.00201 0.00000 -0.01386 -0.01412 2.62851 R7 2.03120 -0.00050 0.00000 -0.00047 -0.00047 2.03073 R8 3.83290 -0.00707 0.00000 0.06554 0.06548 3.89838 R9 2.03222 -0.00016 0.00000 -0.00022 -0.00022 2.03200 R10 2.01667 0.00054 0.00000 0.00018 0.00004 2.01671 R11 4.25319 0.00435 0.00000 0.05498 0.05510 4.30829 R12 2.66973 0.00273 0.00000 -0.01828 -0.01824 2.65149 R13 4.10223 0.00541 0.00000 0.05241 0.05242 4.15465 R14 2.02470 0.00073 0.00000 0.00042 0.00042 2.02512 R15 2.01178 0.00061 0.00000 0.00132 0.00129 2.01307 R16 4.16501 0.00165 0.00000 0.04921 0.04917 4.21418 R17 2.03197 0.00055 0.00000 -0.00056 -0.00056 2.03141 R18 2.01950 0.00061 0.00000 -0.00001 -0.00001 2.01949 R19 3.95565 -0.00901 0.00000 0.05804 0.05796 4.01361 A1 2.17969 -0.00209 0.00000 -0.00553 -0.00536 2.17433 A2 2.04629 -0.00012 0.00000 0.00768 0.00753 2.05383 A3 1.99554 -0.00043 0.00000 0.00132 0.00130 1.99685 A4 2.15106 -0.00205 0.00000 -0.00394 -0.00384 2.14721 A5 2.06103 -0.00022 0.00000 -0.00049 -0.00061 2.06042 A6 2.06449 0.00189 0.00000 0.00246 0.00233 2.06682 A7 2.13480 -0.00194 0.00000 -0.00388 -0.00427 2.13053 A8 2.07143 0.00185 0.00000 0.00186 0.00197 2.07339 A9 2.07165 -0.00028 0.00000 0.00027 0.00039 2.07204 A10 1.78398 0.00354 0.00000 0.00476 0.00478 1.78876 A11 2.04873 -0.00024 0.00000 0.00913 0.00928 2.05801 A12 2.14836 -0.00203 0.00000 -0.00647 -0.00663 2.14173 A13 1.62528 0.00314 0.00000 0.01723 0.01722 1.64249 A14 1.86708 -0.00279 0.00000 -0.01267 -0.01268 1.85441 A15 2.00149 -0.00087 0.00000 0.00078 0.00076 2.00225 A16 1.54080 -0.00226 0.00000 -0.01331 -0.01332 1.52748 A17 1.91897 0.00596 0.00000 -0.01123 -0.01119 1.90778 A18 1.93286 -0.00169 0.00000 -0.00022 -0.00020 1.93266 A19 1.60350 0.00258 0.00000 -0.00776 -0.00786 1.59564 A20 1.75129 -0.00293 0.00000 0.00916 0.00911 1.76040 A21 2.03417 -0.00087 0.00000 0.00911 0.00920 2.04337 A22 2.11103 0.00006 0.00000 0.00322 0.00315 2.11418 A23 1.25486 0.00368 0.00000 -0.00535 -0.00545 1.24941 A24 2.01774 0.00567 0.00000 -0.01126 -0.01118 2.00656 A25 2.06565 -0.00194 0.00000 -0.00931 -0.00936 2.05629 A26 1.77856 -0.00113 0.00000 -0.02625 -0.02642 1.75214 A27 1.98226 0.00113 0.00000 0.01848 0.01855 2.00081 A28 2.18711 -0.00386 0.00000 -0.01278 -0.01300 2.17411 A29 1.16235 0.00479 0.00000 0.02364 0.02410 1.18645 A30 2.08727 0.00404 0.00000 0.00567 0.00465 2.09192 A31 2.00317 0.00003 0.00000 0.00439 0.00433 2.00750 A32 1.22042 -0.00532 0.00000 0.00739 0.00731 1.22773 A33 1.74558 0.00447 0.00000 0.00086 0.00080 1.74638 A34 1.42203 0.00486 0.00000 -0.00104 -0.00111 1.42092 A35 1.87886 -0.00294 0.00000 -0.01132 -0.01123 1.86763 A36 1.44564 0.00609 0.00000 -0.00261 -0.00260 1.44304 A37 1.52872 0.00569 0.00000 -0.00185 -0.00180 1.52692 A38 1.93401 -0.00087 0.00000 -0.01211 -0.01247 1.92154 A39 1.54557 0.00430 0.00000 -0.00001 0.00019 1.54576 A40 1.64845 0.00283 0.00000 -0.00465 -0.00466 1.64379 D1 0.53147 0.00953 0.00000 -0.01429 -0.01427 0.51720 D2 -2.73570 0.00606 0.00000 -0.03272 -0.03278 -2.76848 D3 -3.00227 0.00144 0.00000 -0.00315 -0.00301 -3.00528 D4 0.01375 -0.00203 0.00000 -0.02158 -0.02152 -0.00777 D5 -1.68088 -0.00894 0.00000 -0.00074 -0.00061 -1.68150 D6 1.84286 -0.00113 0.00000 -0.01291 -0.01285 1.83001 D7 0.02580 0.00013 0.00000 -0.00645 -0.00654 0.01926 D8 3.05534 -0.00381 0.00000 -0.02491 -0.02501 3.03033 D9 -2.98999 0.00375 0.00000 0.01221 0.01224 -2.97775 D10 0.03955 -0.00019 0.00000 -0.00625 -0.00624 0.03332 D11 0.98239 -0.00037 0.00000 0.00449 0.00445 0.98684 D12 3.01835 -0.00149 0.00000 -0.00326 -0.00323 3.01512 D13 -0.57703 -0.00962 0.00000 0.00592 0.00592 -0.57111 D14 1.45314 -0.00056 0.00000 0.00235 0.00227 1.45541 D15 -2.04713 0.00344 0.00000 0.02285 0.02281 -2.02432 D16 -0.01118 0.00232 0.00000 0.01510 0.01514 0.00396 D17 2.67663 -0.00581 0.00000 0.02428 0.02428 2.70091 D18 -1.57639 0.00325 0.00000 0.02071 0.02063 -1.55576 D19 -0.85379 -0.00237 0.00000 0.02145 0.02168 -0.83211 D20 -2.93737 -0.00216 0.00000 0.01501 0.01518 -2.92218 D21 -3.01671 -0.00261 0.00000 0.01445 0.01455 -3.00216 D22 1.18290 -0.00241 0.00000 0.00802 0.00806 1.19095 D23 -0.48743 0.00202 0.00000 -0.01936 -0.01934 -0.50677 D24 -1.69970 -0.00284 0.00000 -0.03617 -0.03594 -1.73565 D25 1.95875 0.00281 0.00000 -0.06042 -0.06016 1.89859 D26 0.00793 0.00103 0.00000 -0.02319 -0.02319 -0.01526 D27 -1.20435 -0.00383 0.00000 -0.04000 -0.03979 -1.24414 D28 2.45410 0.00182 0.00000 -0.06425 -0.06400 2.39010 D29 1.31375 0.00373 0.00000 -0.02440 -0.02447 1.28927 D30 0.10147 -0.00113 0.00000 -0.04121 -0.04108 0.06039 D31 -2.52327 0.00452 0.00000 -0.06546 -0.06529 -2.58855 D32 -2.23383 -0.00407 0.00000 -0.01845 -0.01848 -2.25231 D33 2.83708 -0.00894 0.00000 -0.03526 -0.03508 2.80199 D34 0.21234 -0.00328 0.00000 -0.05951 -0.05929 0.15305 D35 1.95182 0.00004 0.00000 0.02686 0.02705 1.97887 D36 -2.39857 0.00200 0.00000 0.05853 0.05812 -2.34045 D37 -0.54471 0.00311 0.00000 0.07312 0.07335 -0.47136 D38 -0.97894 0.00078 0.00000 -0.01286 -0.01273 -0.99167 D39 2.03708 -0.00269 0.00000 -0.03128 -0.03124 2.00584 D40 0.83380 -0.00142 0.00000 0.03464 0.03485 0.86864 D41 2.83629 0.00143 0.00000 0.05280 0.05306 2.88935 D42 -1.44435 0.00180 0.00000 0.05716 0.05738 -1.38697 D43 -1.33239 0.00044 0.00000 0.04043 0.04048 -1.29192 D44 0.67010 0.00328 0.00000 0.05860 0.05869 0.72879 D45 2.67265 0.00365 0.00000 0.06296 0.06301 2.73566 D46 2.97981 -0.00057 0.00000 0.03902 0.03907 3.01888 D47 -1.30088 0.00228 0.00000 0.05718 0.05728 -1.24360 D48 0.70167 0.00265 0.00000 0.06155 0.06160 0.76327 D49 1.28096 -0.00023 0.00000 0.02413 0.02431 1.30527 D50 -0.88196 -0.00047 0.00000 0.01713 0.01718 -0.86478 D51 1.28247 -0.00341 0.00000 0.01431 0.01437 1.29683 D52 -0.80112 -0.00320 0.00000 0.00788 0.00787 -0.79324 D53 -2.86597 -0.00127 0.00000 0.01699 0.01700 -2.84897 D54 0.00794 0.00229 0.00000 -0.03395 -0.03387 -0.02593 D55 1.80911 0.00400 0.00000 -0.03900 -0.03900 1.77011 D56 -1.73847 -0.00380 0.00000 -0.03304 -0.03301 -1.77147 Item Value Threshold Converged? Maximum Force 0.009617 0.000450 NO RMS Force 0.003435 0.000300 NO Maximum Displacement 0.095645 0.001800 NO RMS Displacement 0.021200 0.001200 NO Predicted change in Energy=-6.743890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086191 0.063544 0.084911 2 6 0 -0.006855 -0.148658 1.455958 3 6 0 1.082624 -0.169076 2.282834 4 6 0 2.372957 0.045329 1.809757 5 6 0 2.213820 1.890055 0.900162 6 6 0 1.086212 1.937209 0.066499 7 1 0 -0.986053 -0.168074 1.899254 8 1 0 0.925985 -0.235087 3.343922 9 1 0 0.925698 -0.209770 -0.514738 10 1 0 -0.829732 0.190433 -0.464183 11 1 0 3.165550 0.132908 2.531122 12 1 0 2.687505 -0.255881 0.835466 13 1 0 3.166731 1.767903 0.425331 14 1 0 2.195713 2.317320 1.875826 15 1 0 1.293918 1.785590 -0.977267 16 1 0 0.201639 2.499716 0.274276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390488 0.000000 3 C 2.424428 1.367883 0.000000 4 C 2.864388 2.413774 1.390946 0.000000 5 C 2.920202 3.065396 2.726061 2.062935 0.000000 6 C 2.123911 2.734269 3.057546 2.876433 1.403110 7 H 2.120187 1.075043 2.103939 3.366971 3.933608 8 H 3.378696 2.107621 1.074617 2.127445 3.485213 9 H 1.067264 2.181062 2.802265 2.750075 2.840857 10 H 1.075416 2.116377 3.366371 3.930530 3.743443 11 H 3.933346 3.361459 2.119298 1.075287 2.579415 12 H 2.726206 2.766962 2.162880 1.067197 2.198546 13 H 3.537011 3.847991 3.397897 2.348185 1.071645 14 H 3.568888 3.332962 2.754412 2.279851 1.065272 15 H 2.356325 3.369555 3.807049 3.458371 2.093293 16 H 2.446246 2.907529 3.454401 3.618886 2.193694 6 7 8 9 10 6 C 0.000000 7 H 3.476419 0.000000 8 H 3.935231 2.397383 0.000000 9 H 2.230049 3.079592 3.858743 0.000000 10 H 2.646448 2.395579 4.214887 1.801180 0.000000 11 H 3.695066 4.210185 2.410750 3.796265 4.993740 12 H 2.822249 3.825491 3.065246 2.220168 3.776141 13 H 2.118014 4.813114 4.189401 3.133233 4.387637 14 H 2.156187 4.037495 3.206601 3.703231 4.376369 15 H 1.074978 4.158057 4.784473 2.081101 2.705119 16 H 1.068669 3.341896 4.174512 2.913438 2.634737 11 12 13 14 15 11 H 0.000000 12 H 1.804143 0.000000 13 H 2.666001 2.119804 0.000000 14 H 2.478235 2.818789 1.829937 0.000000 15 H 4.306176 3.065239 2.339877 3.039097 0.000000 16 H 4.413603 3.753369 3.057799 2.564090 1.808151 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495558 -1.407237 0.483963 2 6 0 -1.328532 -0.575939 -0.256682 3 6 0 -1.213200 0.787073 -0.256205 4 6 0 -0.229952 1.444798 0.475471 5 6 0 1.505801 0.591533 -0.242026 6 6 0 1.395914 -0.806925 -0.272977 7 1 0 -2.005184 -1.031911 -0.956647 8 1 0 -1.823333 1.358433 -0.931547 9 1 0 -0.033600 -1.135302 1.406838 10 1 0 -0.576698 -2.467438 0.322998 11 1 0 -0.123689 2.505695 0.336016 12 1 0 0.137028 1.078299 1.408163 13 1 0 2.077721 1.018310 0.557469 14 1 0 1.372192 1.174163 -1.123783 15 1 0 1.857691 -1.311198 0.556510 16 1 0 1.311039 -1.388863 -1.165277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4289508 3.8824422 2.4240801 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7966476869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.597083275 A.U. after 12 cycles Convg = 0.8810D-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 0.008719347 0.028689007 0.004193608 2 6 -0.001088550 -0.011926042 0.001470990 3 6 -0.001332465 -0.012209487 0.000224798 4 6 -0.003825581 0.017201619 -0.010259713 5 6 -0.006206406 -0.016767538 0.015388593 6 6 -0.004414139 -0.018906128 -0.012813132 7 1 0.000014156 0.001072000 -0.000650304 8 1 0.000315839 0.003645103 -0.000060696 9 1 -0.000594223 -0.016661862 0.003775541 10 1 0.001550012 0.000726163 -0.001983402 11 1 0.001700669 0.000667816 -0.002220755 12 1 -0.001288108 -0.016628326 0.001673141 13 1 0.002694663 0.008973297 0.001759808 14 1 0.002596579 0.016305360 -0.003173354 15 1 -0.001993065 0.011774640 -0.002470731 16 1 0.003151272 0.004044377 0.005145609 ------------------------------------------------------------------- Cartesian Forces: Max 0.028689007 RMS 0.009019474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007668881 RMS 0.002666292 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.03633 0.01552 0.01752 0.01772 0.01902 Eigenvalues --- 0.02061 0.03321 0.04053 0.04344 0.04617 Eigenvalues --- 0.05023 0.05754 0.05864 0.06175 0.06875 Eigenvalues --- 0.07371 0.07700 0.08206 0.09010 0.09228 Eigenvalues --- 0.09628 0.10273 0.10724 0.15312 0.15695 Eigenvalues --- 0.16128 0.17070 0.18658 0.30618 0.32110 Eigenvalues --- 0.33922 0.34992 0.36015 0.36018 0.36247 Eigenvalues --- 0.36274 0.37015 0.37220 0.37229 0.37231 Eigenvalues --- 0.38963 0.459401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06564 -0.00026 -0.00443 0.01576 -0.00059 R6 R7 R8 R9 R10 1 -0.07456 0.00050 0.31947 -0.00693 -0.00852 R11 R12 R13 R14 R15 1 0.05827 -0.10697 0.01340 -0.00611 -0.00856 R16 R17 R18 R19 A1 1 0.09388 -0.00376 -0.00718 0.35113 0.04109 A2 A3 A4 A5 A6 1 0.00608 0.01408 0.03109 0.02160 -0.04731 A7 A8 A9 A10 A11 1 0.02321 -0.04248 0.02477 -0.03325 0.01479 A12 A13 A14 A15 A16 1 0.03607 -0.00135 0.01131 0.01874 0.00191 A17 A18 A19 A20 A21 1 -0.16007 0.00532 -0.05777 0.05735 0.03616 A22 A23 A24 A25 A26 1 0.00967 -0.07775 -0.14333 0.02300 -0.04592 A27 A28 A29 A30 A31 1 0.01783 0.05153 -0.04105 -0.06615 0.00598 A32 A33 A34 A35 A36 1 0.13462 -0.07184 -0.11339 0.02606 -0.14039 A37 A38 A39 A40 D1 1 -0.12122 -0.02536 -0.08004 -0.06098 -0.23523 D2 D3 D4 D5 D6 1 -0.19501 -0.03998 0.00024 0.16726 -0.02057 D7 D8 D9 D10 D11 1 -0.01028 0.04089 -0.05604 -0.00487 0.02774 D12 D13 D14 D15 D16 1 0.02602 0.21082 0.02359 -0.01855 -0.02027 D17 D18 D19 D20 D21 1 0.16454 -0.02270 0.09464 0.07968 0.08924 D22 D23 D24 D25 D26 1 0.07428 -0.08570 -0.02172 -0.19435 -0.07741 D27 D28 D29 D30 D31 1 -0.01343 -0.18605 -0.13531 -0.07133 -0.24396 D32 D33 D34 D35 D36 1 0.05955 0.12353 -0.04910 0.04660 0.08120 D37 D38 D39 D40 D41 1 0.08501 -0.05339 -0.01317 0.10696 0.09080 D42 D43 D44 D45 D46 1 0.09088 0.07336 0.05721 0.05729 0.08993 D47 D48 D49 D50 D51 1 0.07377 0.07385 0.05514 0.04974 0.10663 D52 D53 D54 D55 D56 1 0.09167 0.06713 -0.12167 -0.17129 0.02358 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05204 -0.06564 -0.01967 -0.03633 2 R2 -0.01561 -0.00026 0.00995 0.01552 3 R3 -0.00860 -0.00443 -0.00775 0.01752 4 R4 -0.07858 0.01576 -0.00806 0.01772 5 R5 -0.01188 -0.00059 -0.01132 0.01902 6 R6 0.05287 -0.07456 -0.00545 0.02061 7 R7 -0.01219 0.00050 -0.00180 0.03321 8 R8 -0.08705 0.31947 0.00148 0.04053 9 R9 -0.00869 -0.00693 0.00055 0.04344 10 R10 -0.01247 -0.00852 -0.00027 0.04617 11 R11 0.14111 0.05827 0.00150 0.05023 12 R12 0.04282 -0.10697 -0.00009 0.05754 13 R13 0.18794 0.01340 0.00010 0.05864 14 R14 0.00119 -0.00611 0.00147 0.06175 15 R15 -0.00361 -0.00856 -0.00038 0.06875 16 R16 0.11794 0.09388 -0.00011 0.07371 17 R17 0.00359 -0.00376 -0.00024 0.07700 18 R18 -0.00096 -0.00718 -0.00044 0.08206 19 R19 -0.13186 0.35113 0.00007 0.09010 20 A1 -0.02524 0.04109 0.00017 0.09228 21 A2 -0.02657 0.00608 0.00065 0.09628 22 A3 -0.00708 0.01408 -0.00025 0.10273 23 A4 -0.03333 0.03109 0.00044 0.10724 24 A5 0.00128 0.02160 0.00030 0.15312 25 A6 0.02575 -0.04731 0.00068 0.15695 26 A7 -0.03845 0.02321 0.00015 0.16128 27 A8 0.02811 -0.04248 0.00318 0.17070 28 A9 0.00491 0.02477 -0.00107 0.18658 29 A10 0.09462 -0.03325 -0.00010 0.30618 30 A11 -0.02883 0.01479 0.00019 0.32110 31 A12 -0.03636 0.03607 0.00109 0.33922 32 A13 0.09744 -0.00135 0.00021 0.34992 33 A14 -0.05769 0.01131 -0.00015 0.36015 34 A15 -0.01295 0.01874 -0.00029 0.36018 35 A16 -0.05369 0.00191 -0.00003 0.36247 36 A17 0.12627 -0.16007 -0.00048 0.36274 37 A18 -0.03416 0.00532 -0.00031 0.37015 38 A19 0.07864 -0.05777 0.00045 0.37220 39 A20 -0.03733 0.05735 0.00012 0.37229 40 A21 -0.02484 0.03616 0.00007 0.37231 41 A22 -0.00566 0.00967 -0.00158 0.38963 42 A23 0.09706 -0.07775 -0.00460 0.45940 43 A24 0.10124 -0.14333 0.000001000.00000 44 A25 -0.03566 0.02300 0.000001000.00000 45 A26 0.00808 -0.04592 0.000001000.00000 46 A27 -0.06164 0.01783 0.000001000.00000 47 A28 0.03224 0.05153 0.000001000.00000 48 A29 0.03642 -0.04105 0.000001000.00000 49 A30 0.09997 -0.06615 0.000001000.00000 50 A31 -0.06813 0.00598 0.000001000.00000 51 A32 -0.11705 0.13462 0.000001000.00000 52 A33 0.09973 -0.07184 0.000001000.00000 53 A34 0.12602 -0.11339 0.000001000.00000 54 A35 -0.07078 0.02606 0.000001000.00000 55 A36 0.14322 -0.14039 0.000001000.00000 56 A37 0.12070 -0.12122 0.000001000.00000 57 A38 -0.00502 -0.02536 0.000001000.00000 58 A39 0.05582 -0.08004 0.000001000.00000 59 A40 0.13900 -0.06098 0.000001000.00000 60 D1 0.25073 -0.23523 0.000001000.00000 61 D2 0.20137 -0.19501 0.000001000.00000 62 D3 0.06381 -0.03998 0.000001000.00000 63 D4 0.01445 0.00024 0.000001000.00000 64 D5 -0.20855 0.16726 0.000001000.00000 65 D6 -0.02339 -0.02057 0.000001000.00000 66 D7 0.01388 -0.01028 0.000001000.00000 67 D8 -0.03442 0.04089 0.000001000.00000 68 D9 0.06534 -0.05604 0.000001000.00000 69 D10 0.01704 -0.00487 0.000001000.00000 70 D11 -0.03984 0.02774 0.000001000.00000 71 D12 -0.05983 0.02602 0.000001000.00000 72 D13 -0.26552 0.21082 0.000001000.00000 73 D14 -0.04862 0.02359 0.000001000.00000 74 D15 0.00675 -0.01855 0.000001000.00000 75 D16 -0.01324 -0.02027 0.000001000.00000 76 D17 -0.21893 0.16454 0.000001000.00000 77 D18 -0.00203 -0.02270 0.000001000.00000 78 D19 -0.02016 0.09464 0.000001000.00000 79 D20 -0.01994 0.07968 0.000001000.00000 80 D21 -0.00800 0.08924 0.000001000.00000 81 D22 -0.00779 0.07428 0.000001000.00000 82 D23 0.03961 -0.08570 0.000001000.00000 83 D24 -0.00194 -0.02172 0.000001000.00000 84 D25 0.24226 -0.19435 0.000001000.00000 85 D26 0.01317 -0.07741 0.000001000.00000 86 D27 -0.02838 -0.01343 0.000001000.00000 87 D28 0.21582 -0.18605 0.000001000.00000 88 D29 0.10302 -0.13531 0.000001000.00000 89 D30 0.06147 -0.07133 0.000001000.00000 90 D31 0.30567 -0.24396 0.000001000.00000 91 D32 -0.08733 0.05955 0.000001000.00000 92 D33 -0.12888 0.12353 0.000001000.00000 93 D34 0.11532 -0.04910 0.000001000.00000 94 D35 -0.02136 0.04660 0.000001000.00000 95 D36 -0.08967 0.08120 0.000001000.00000 96 D37 -0.17732 0.08501 0.000001000.00000 97 D38 0.03235 -0.05339 0.000001000.00000 98 D39 -0.01701 -0.01317 0.000001000.00000 99 D40 -0.03846 0.10696 0.000001000.00000 100 D41 -0.08347 0.09080 0.000001000.00000 101 D42 -0.14703 0.09088 0.000001000.00000 102 D43 -0.02066 0.07336 0.000001000.00000 103 D44 -0.06567 0.05721 0.000001000.00000 104 D45 -0.12923 0.05729 0.000001000.00000 105 D46 -0.04946 0.08993 0.000001000.00000 106 D47 -0.09448 0.07377 0.000001000.00000 107 D48 -0.15804 0.07385 0.000001000.00000 108 D49 0.01802 0.05514 0.000001000.00000 109 D50 0.03018 0.04974 0.000001000.00000 110 D51 -0.03274 0.10663 0.000001000.00000 111 D52 -0.03253 0.09167 0.000001000.00000 112 D53 0.00544 0.06713 0.000001000.00000 113 D54 0.03475 -0.12167 0.000001000.00000 114 D55 0.09817 -0.17129 0.000001000.00000 115 D56 -0.09218 0.02358 0.000001000.00000 RFO step: Lambda0=8.611776502D-03 Lambda=-1.28219759D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.02064028 RMS(Int)= 0.00038383 Iteration 2 RMS(Cart)= 0.00034978 RMS(Int)= 0.00017378 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62764 0.00052 0.00000 -0.01521 -0.01502 2.61262 R2 2.01684 0.00072 0.00000 0.00080 0.00105 2.01788 R3 2.03224 -0.00022 0.00000 -0.00029 -0.00029 2.03195 R4 2.58492 -0.00329 0.00000 0.01489 0.01484 2.59976 R5 2.03154 -0.00030 0.00000 -0.00037 -0.00037 2.03117 R6 2.62851 0.00079 0.00000 -0.01438 -0.01463 2.61388 R7 2.03073 -0.00033 0.00000 -0.00033 -0.00033 2.03040 R8 3.89838 -0.00451 0.00000 0.06955 0.06951 3.96789 R9 2.03200 -0.00018 0.00000 -0.00023 -0.00023 2.03177 R10 2.01671 0.00045 0.00000 0.00084 0.00068 2.01739 R11 4.30829 0.00428 0.00000 0.06770 0.06780 4.37610 R12 2.65149 0.00093 0.00000 -0.01968 -0.01961 2.63188 R13 4.15465 0.00498 0.00000 0.06372 0.06374 4.21839 R14 2.02512 0.00059 0.00000 0.00083 0.00083 2.02594 R15 2.01307 0.00043 0.00000 0.00181 0.00176 2.01483 R16 4.21418 0.00202 0.00000 0.05967 0.05966 4.27385 R17 2.03141 0.00035 0.00000 -0.00071 -0.00071 2.03071 R18 2.01949 0.00052 0.00000 0.00050 0.00050 2.01999 R19 4.01361 -0.00617 0.00000 0.05938 0.05930 4.07291 A1 2.17433 -0.00177 0.00000 -0.01079 -0.01065 2.16368 A2 2.05383 0.00005 0.00000 0.00965 0.00951 2.06334 A3 1.99685 -0.00030 0.00000 0.00161 0.00165 1.99849 A4 2.14721 -0.00164 0.00000 -0.00486 -0.00476 2.14246 A5 2.06042 0.00008 0.00000 0.00064 0.00048 2.06090 A6 2.06682 0.00119 0.00000 0.00157 0.00141 2.06822 A7 2.13053 -0.00134 0.00000 -0.00316 -0.00353 2.12700 A8 2.07339 0.00107 0.00000 0.00024 0.00030 2.07369 A9 2.07204 -0.00009 0.00000 0.00028 0.00035 2.07239 A10 1.78876 0.00274 0.00000 0.00542 0.00549 1.79425 A11 2.05801 -0.00006 0.00000 0.01010 0.01023 2.06824 A12 2.14173 -0.00166 0.00000 -0.00839 -0.00855 2.13319 A13 1.64249 0.00250 0.00000 0.01692 0.01692 1.65941 A14 1.85441 -0.00216 0.00000 -0.01410 -0.01411 1.84030 A15 2.00225 -0.00063 0.00000 0.00022 0.00023 2.00248 A16 1.52748 -0.00167 0.00000 -0.01266 -0.01270 1.51478 A17 1.90778 0.00447 0.00000 -0.00796 -0.00788 1.89990 A18 1.93266 -0.00125 0.00000 -0.00113 -0.00104 1.93162 A19 1.59564 0.00197 0.00000 -0.00619 -0.00629 1.58935 A20 1.76040 -0.00218 0.00000 0.00680 0.00680 1.76719 A21 2.04337 -0.00049 0.00000 0.01070 0.01077 2.05413 A22 2.11418 0.00001 0.00000 0.00169 0.00163 2.11581 A23 1.24941 0.00294 0.00000 -0.00102 -0.00117 1.24825 A24 2.00656 0.00435 0.00000 -0.00676 -0.00667 1.99989 A25 2.05629 -0.00163 0.00000 -0.01177 -0.01178 2.04451 A26 1.75214 -0.00064 0.00000 -0.02410 -0.02421 1.72792 A27 2.00081 0.00116 0.00000 0.02192 0.02202 2.02283 A28 2.17411 -0.00309 0.00000 -0.01731 -0.01756 2.15655 A29 1.18645 0.00384 0.00000 0.02738 0.02776 1.21421 A30 2.09192 0.00275 0.00000 0.00324 0.00204 2.09396 A31 2.00750 -0.00004 0.00000 0.00391 0.00389 2.01139 A32 1.22773 -0.00404 0.00000 0.00336 0.00325 1.23098 A33 1.74638 0.00355 0.00000 0.00437 0.00440 1.75078 A34 1.42092 0.00380 0.00000 0.00373 0.00367 1.42459 A35 1.86763 -0.00229 0.00000 -0.01270 -0.01265 1.85498 A36 1.44304 0.00467 0.00000 0.00131 0.00130 1.44434 A37 1.52692 0.00445 0.00000 0.00298 0.00299 1.52991 A38 1.92154 -0.00044 0.00000 -0.01116 -0.01147 1.91006 A39 1.54576 0.00324 0.00000 0.00156 0.00174 1.54750 A40 1.64379 0.00193 0.00000 -0.00467 -0.00475 1.63904 D1 0.51720 0.00767 0.00000 -0.00287 -0.00289 0.51430 D2 -2.76848 0.00473 0.00000 -0.02449 -0.02457 -2.79305 D3 -3.00528 0.00125 0.00000 -0.00073 -0.00065 -3.00593 D4 -0.00777 -0.00169 0.00000 -0.02235 -0.02232 -0.03009 D5 -1.68150 -0.00702 0.00000 -0.00865 -0.00855 -1.69005 D6 1.83001 -0.00087 0.00000 -0.01240 -0.01238 1.81762 D7 0.01926 0.00002 0.00000 -0.00697 -0.00706 0.01220 D8 3.03033 -0.00327 0.00000 -0.03069 -0.03077 2.99955 D9 -2.97775 0.00306 0.00000 0.01480 0.01478 -2.96297 D10 0.03332 -0.00023 0.00000 -0.00893 -0.00894 0.02438 D11 0.98684 -0.00045 0.00000 0.00319 0.00313 0.98997 D12 3.01512 -0.00124 0.00000 -0.00538 -0.00533 3.00980 D13 -0.57111 -0.00749 0.00000 -0.00007 -0.00006 -0.57117 D14 1.45541 -0.00067 0.00000 -0.00065 -0.00069 1.45471 D15 -2.02432 0.00275 0.00000 0.02690 0.02683 -1.99749 D16 0.00396 0.00196 0.00000 0.01833 0.01837 0.02233 D17 2.70091 -0.00429 0.00000 0.02364 0.02364 2.72455 D18 -1.55576 0.00254 0.00000 0.02306 0.02301 -1.53275 D19 -0.83211 -0.00174 0.00000 0.01876 0.01896 -0.81315 D20 -2.92218 -0.00178 0.00000 0.01010 0.01023 -2.91195 D21 -3.00216 -0.00204 0.00000 0.01108 0.01116 -2.99100 D22 1.19095 -0.00208 0.00000 0.00242 0.00243 1.19339 D23 -0.50677 0.00175 0.00000 -0.01218 -0.01222 -0.51899 D24 -1.73565 -0.00224 0.00000 -0.03284 -0.03266 -1.76831 D25 1.89859 0.00215 0.00000 -0.05450 -0.05421 1.84438 D26 -0.01526 0.00093 0.00000 -0.01783 -0.01783 -0.03308 D27 -1.24414 -0.00306 0.00000 -0.03848 -0.03827 -1.28241 D28 2.39010 0.00132 0.00000 -0.06015 -0.05981 2.33029 D29 1.28927 0.00316 0.00000 -0.01509 -0.01519 1.27409 D30 0.06039 -0.00083 0.00000 -0.03575 -0.03563 0.02476 D31 -2.58855 0.00356 0.00000 -0.05741 -0.05718 -2.64573 D32 -2.25231 -0.00304 0.00000 -0.01602 -0.01611 -2.26842 D33 2.80199 -0.00703 0.00000 -0.03668 -0.03655 2.76545 D34 0.15305 -0.00264 0.00000 -0.05834 -0.05810 0.09495 D35 1.97887 0.00013 0.00000 0.02674 0.02696 2.00583 D36 -2.34045 0.00173 0.00000 0.05996 0.05953 -2.28091 D37 -0.47136 0.00283 0.00000 0.07680 0.07698 -0.39438 D38 -0.99167 0.00086 0.00000 -0.00895 -0.00884 -1.00051 D39 2.00584 -0.00209 0.00000 -0.03056 -0.03052 1.97533 D40 0.86864 -0.00125 0.00000 0.02836 0.02857 0.89721 D41 2.88935 0.00121 0.00000 0.05089 0.05114 2.94049 D42 -1.38697 0.00141 0.00000 0.05488 0.05512 -1.33184 D43 -1.29192 0.00035 0.00000 0.03920 0.03924 -1.25268 D44 0.72879 0.00281 0.00000 0.06172 0.06181 0.79060 D45 2.73566 0.00300 0.00000 0.06571 0.06579 2.80146 D46 3.01888 -0.00043 0.00000 0.03608 0.03612 3.05500 D47 -1.24360 0.00203 0.00000 0.05860 0.05869 -1.18491 D48 0.76327 0.00223 0.00000 0.06260 0.06268 0.82595 D49 1.30527 -0.00010 0.00000 0.02164 0.02179 1.32706 D50 -0.86478 -0.00040 0.00000 0.01396 0.01399 -0.85079 D51 1.29683 -0.00263 0.00000 0.01033 0.01038 1.30721 D52 -0.79324 -0.00267 0.00000 0.00167 0.00165 -0.79159 D53 -2.84897 -0.00099 0.00000 0.01321 0.01321 -2.83577 D54 -0.02593 0.00187 0.00000 -0.02723 -0.02718 -0.05311 D55 1.77011 0.00328 0.00000 -0.03014 -0.03015 1.73996 D56 -1.77147 -0.00292 0.00000 -0.03106 -0.03106 -1.80254 Item Value Threshold Converged? Maximum Force 0.007669 0.000450 NO RMS Force 0.002666 0.000300 NO Maximum Displacement 0.090936 0.001800 NO RMS Displacement 0.020700 0.001200 NO Predicted change in Energy=-1.582537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095111 0.046913 0.086928 2 6 0 -0.011343 -0.163673 1.449185 3 6 0 1.079481 -0.179792 2.287331 4 6 0 2.363840 0.029653 1.818493 5 6 0 2.217552 1.903257 0.881994 6 6 0 1.088395 1.959588 0.068647 7 1 0 -0.993577 -0.165270 1.885660 8 1 0 0.916516 -0.216386 3.348712 9 1 0 0.948247 -0.226392 -0.494189 10 1 0 -0.809672 0.171640 -0.480521 11 1 0 3.161135 0.128249 2.533042 12 1 0 2.672372 -0.281885 0.845133 13 1 0 3.167792 1.761903 0.406154 14 1 0 2.220764 2.340682 1.854331 15 1 0 1.261417 1.831468 -0.984169 16 1 0 0.203871 2.503503 0.322398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382541 0.000000 3 C 2.421188 1.375734 0.000000 4 C 2.854075 2.411484 1.383204 0.000000 5 C 2.929658 3.092228 2.758490 2.099719 0.000000 6 C 2.155290 2.761076 3.082139 2.900581 1.392732 7 H 2.113220 1.074848 2.111663 3.363742 3.949367 8 H 3.373910 2.114688 1.074443 2.120579 3.502896 9 H 1.067817 2.168282 2.785003 2.723593 2.835564 10 H 1.075261 2.115071 3.369481 3.921326 3.744199 11 H 3.923084 3.365201 2.118619 1.075166 2.601338 12 H 2.706521 2.753394 2.151199 1.067557 2.232278 13 H 3.533336 3.860395 3.416145 2.375232 1.072083 14 H 3.592143 3.379088 2.800501 2.315731 1.066204 15 H 2.385824 3.394365 3.844604 3.509528 2.098074 16 H 2.470245 2.903411 3.439147 3.608837 2.174478 6 7 8 9 10 6 C 0.000000 7 H 3.485852 0.000000 8 H 3.939954 2.406572 0.000000 9 H 2.261622 3.072149 3.843045 0.000000 10 H 2.664770 2.397111 4.218212 1.802469 0.000000 11 H 3.704497 4.215079 2.412967 3.766533 4.985053 12 H 2.852388 3.812543 3.058632 2.183911 3.753355 13 H 2.115865 4.818706 4.200062 3.112927 4.374397 14 H 2.148525 4.075876 3.236176 3.704688 4.397706 15 H 1.074604 4.160274 4.804844 2.138445 2.701500 16 H 1.068932 3.316628 4.130889 2.945036 2.666371 11 12 13 14 15 11 H 0.000000 12 H 1.804477 0.000000 13 H 2.681887 2.148304 0.000000 14 H 2.497960 2.846100 1.824572 0.000000 15 H 4.345188 3.131039 2.360531 3.039199 0.000000 16 H 4.390239 3.758343 3.056439 2.537950 1.810290 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471499 -1.410017 0.490983 2 6 0 -1.319421 -0.616457 -0.259157 3 6 0 -1.240872 0.757012 -0.266776 4 6 0 -0.290256 1.438233 0.471817 5 6 0 1.513982 0.621518 -0.225696 6 6 0 1.437428 -0.768173 -0.276680 7 1 0 -1.962059 -1.097397 -0.974008 8 1 0 -1.839822 1.306065 -0.969790 9 1 0 -0.027969 -1.104112 1.412904 10 1 0 -0.511721 -2.474847 0.347087 11 1 0 -0.196534 2.500210 0.332527 12 1 0 0.066441 1.077757 1.411233 13 1 0 2.051850 1.061260 0.590813 14 1 0 1.392292 1.214386 -1.103472 15 1 0 1.911171 -1.294334 0.531711 16 1 0 1.340182 -1.321689 -1.185955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4399820 3.8065114 2.4025281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2281328030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.598674752 A.U. after 12 cycles Convg = 0.8103D-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 0.004978904 0.019877260 0.003004925 2 6 -0.001393783 -0.008731130 -0.000003038 3 6 0.000321890 -0.008811735 0.000382183 4 6 -0.002763720 0.009857224 -0.006186018 5 6 -0.005365839 -0.010078692 0.010135583 6 6 -0.000965997 -0.011944494 -0.009378519 7 1 0.000141887 0.000790768 -0.000143521 8 1 -0.000096686 0.002978036 -0.000092082 9 1 -0.000397490 -0.012571655 0.003108714 10 1 0.001311453 0.000500562 -0.001525974 11 1 0.001208981 0.000328555 -0.001740612 12 1 -0.001004331 -0.012150831 0.001137500 13 1 0.002190968 0.006778001 0.001382023 14 1 0.001757961 0.012251072 -0.002442044 15 1 -0.002047240 0.008500336 -0.001571870 16 1 0.002123041 0.002426723 0.003932748 ------------------------------------------------------------------- Cartesian Forces: Max 0.019877260 RMS 0.006200754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005524797 RMS 0.001890076 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.03918 0.01540 0.01762 0.01834 0.01996 Eigenvalues --- 0.02142 0.03324 0.04137 0.04326 0.04631 Eigenvalues --- 0.05010 0.05756 0.05863 0.06166 0.06882 Eigenvalues --- 0.07343 0.07667 0.08240 0.09037 0.09198 Eigenvalues --- 0.09591 0.10245 0.10692 0.15256 0.15642 Eigenvalues --- 0.16146 0.17020 0.18670 0.30746 0.32267 Eigenvalues --- 0.34038 0.35093 0.36015 0.36018 0.36247 Eigenvalues --- 0.36274 0.37044 0.37220 0.37229 0.37231 Eigenvalues --- 0.38981 0.459431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06617 0.00071 -0.00486 0.01844 -0.00056 R6 R7 R8 R9 R10 1 -0.07642 0.00067 0.33150 -0.00740 -0.00807 R11 R12 R13 R14 R15 1 0.07582 -0.10910 0.02721 -0.00576 -0.00822 R16 R17 R18 R19 A1 1 0.10667 -0.00391 -0.00671 0.35963 0.03847 A2 A3 A4 A5 A6 1 0.00769 0.01356 0.03112 0.02512 -0.05051 A7 A8 A9 A10 A11 1 0.02445 -0.04532 0.02685 -0.03440 0.01584 A12 A13 A14 A15 A16 1 0.03524 -0.00266 0.01013 0.01765 0.00256 A17 A18 A19 A20 A21 1 -0.15983 0.00335 -0.05672 0.05506 0.03852 A22 A23 A24 A25 A26 1 0.00752 -0.07433 -0.14082 0.02116 -0.04397 A27 A28 A29 A30 A31 1 0.02049 0.04863 -0.03737 -0.07135 0.00325 A32 A33 A34 A35 A36 1 0.13285 -0.07136 -0.11120 0.02510 -0.13902 A37 A38 A39 A40 D1 1 -0.11780 -0.02443 -0.07848 -0.06309 -0.22696 D2 D3 D4 D5 D6 1 -0.19119 -0.03590 -0.00013 0.16227 -0.02104 D7 D8 D9 D10 D11 1 -0.01032 0.03713 -0.05310 -0.00565 0.02682 D12 D13 D14 D15 D16 1 0.02311 0.20781 0.02035 -0.01444 -0.01815 D17 D18 D19 D20 D21 1 0.16656 -0.02090 0.09545 0.07783 0.08968 D22 D23 D24 D25 D26 1 0.07205 -0.08076 -0.01914 -0.19265 -0.07476 D27 D28 D29 D30 D31 1 -0.01314 -0.18665 -0.12939 -0.06777 -0.24128 D32 D33 D34 D35 D36 1 0.06274 0.12436 -0.04914 0.04874 0.08524 D37 D38 D39 D40 D41 1 0.08545 -0.05005 -0.01428 0.10357 0.09159 D42 D43 D44 D45 D46 1 0.08938 0.07381 0.06184 0.05962 0.08888 D47 D48 D49 D50 D51 1 0.07690 0.07469 0.05457 0.04880 0.10572 D52 D53 D54 D55 D56 1 0.08809 0.06484 -0.11709 -0.16571 0.02642 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04763 -0.06617 -0.01245 -0.03918 2 R2 -0.01637 0.00071 -0.00607 0.01540 3 R3 -0.00914 -0.00486 -0.00168 0.01762 4 R4 -0.07665 0.01844 -0.00320 0.01834 5 R5 -0.01263 -0.00056 -0.00826 0.01996 6 R6 0.04884 -0.07642 -0.01052 0.02142 7 R7 -0.01294 0.00067 -0.00167 0.03324 8 R8 -0.05996 0.33150 0.00116 0.04137 9 R9 -0.00922 -0.00740 0.00034 0.04326 10 R10 -0.01338 -0.00807 -0.00031 0.04631 11 R11 0.17734 0.07582 0.00094 0.05010 12 R12 0.03616 -0.10910 -0.00007 0.05756 13 R13 0.22476 0.02721 0.00009 0.05863 14 R14 0.00160 -0.00576 0.00114 0.06166 15 R15 -0.00323 -0.00822 -0.00004 0.06882 16 R16 0.14970 0.10667 0.00016 0.07343 17 R17 0.00354 -0.00391 -0.00017 0.07667 18 R18 -0.00082 -0.00671 -0.00067 0.08240 19 R19 -0.11151 0.35963 0.00080 0.09037 20 A1 -0.03079 0.03847 -0.00019 0.09198 21 A2 -0.02353 0.00769 0.00073 0.09591 22 A3 -0.00639 0.01356 0.00010 0.10245 23 A4 -0.03754 0.03112 -0.00044 0.10692 24 A5 0.00114 0.02512 -0.00018 0.15256 25 A6 0.02737 -0.05051 0.00009 0.15642 26 A7 -0.04246 0.02445 0.00004 0.16146 27 A8 0.02941 -0.04532 0.00265 0.17020 28 A9 0.00492 0.02685 -0.00062 0.18670 29 A10 0.10285 -0.03440 0.00009 0.30746 30 A11 -0.02534 0.01584 -0.00010 0.32267 31 A12 -0.04198 0.03524 0.00049 0.34038 32 A13 0.11025 -0.00266 -0.00020 0.35093 33 A14 -0.06712 0.01013 -0.00006 0.36015 34 A15 -0.01233 0.01765 -0.00017 0.36018 35 A16 -0.06238 0.00256 -0.00003 0.36247 36 A17 0.12842 -0.15983 -0.00046 0.36274 37 A18 -0.03640 0.00335 -0.00026 0.37044 38 A19 0.07919 -0.05672 0.00031 0.37220 39 A20 -0.03626 0.05506 0.00011 0.37229 40 A21 -0.02120 0.03852 0.00010 0.37231 41 A22 -0.00479 0.00752 -0.00167 0.38981 42 A23 0.10008 -0.07433 -0.00276 0.45943 43 A24 0.10277 -0.14082 0.000001000.00000 44 A25 -0.04187 0.02116 0.000001000.00000 45 A26 -0.00188 -0.04397 0.000001000.00000 46 A27 -0.05352 0.02049 0.000001000.00000 47 A28 0.02922 0.04863 0.000001000.00000 48 A29 0.04940 -0.03737 0.000001000.00000 49 A30 0.11082 -0.07135 0.000001000.00000 50 A31 -0.06928 0.00325 0.000001000.00000 51 A32 -0.12097 0.13285 0.000001000.00000 52 A33 0.10761 -0.07136 0.000001000.00000 53 A34 0.13338 -0.11120 0.000001000.00000 54 A35 -0.08046 0.02510 0.000001000.00000 55 A36 0.14999 -0.13902 0.000001000.00000 56 A37 0.12707 -0.11780 0.000001000.00000 57 A38 -0.01017 -0.02443 0.000001000.00000 58 A39 0.05958 -0.07848 0.000001000.00000 59 A40 0.14353 -0.06309 0.000001000.00000 60 D1 0.25840 -0.22696 0.000001000.00000 61 D2 0.19719 -0.19119 0.000001000.00000 62 D3 0.06540 -0.03590 0.000001000.00000 63 D4 0.00419 -0.00013 0.000001000.00000 64 D5 -0.22019 0.16227 0.000001000.00000 65 D6 -0.03048 -0.02104 0.000001000.00000 66 D7 0.01111 -0.01032 0.000001000.00000 67 D8 -0.04987 0.03713 0.000001000.00000 68 D9 0.07496 -0.05310 0.000001000.00000 69 D10 0.01398 -0.00565 0.000001000.00000 70 D11 -0.04011 0.02682 0.000001000.00000 71 D12 -0.06368 0.02311 0.000001000.00000 72 D13 -0.27581 0.20781 0.000001000.00000 73 D14 -0.05020 0.02035 0.000001000.00000 74 D15 0.01874 -0.01444 0.000001000.00000 75 D16 -0.00483 -0.01815 0.000001000.00000 76 D17 -0.21696 0.16656 0.000001000.00000 77 D18 0.00865 -0.02090 0.000001000.00000 78 D19 -0.01317 0.09545 0.000001000.00000 79 D20 -0.01659 0.07783 0.000001000.00000 80 D21 -0.00369 0.08968 0.000001000.00000 81 D22 -0.00712 0.07205 0.000001000.00000 82 D23 0.03551 -0.08076 0.000001000.00000 83 D24 -0.01826 -0.01914 0.000001000.00000 84 D25 0.22584 -0.19265 0.000001000.00000 85 D26 0.00601 -0.07476 0.000001000.00000 86 D27 -0.04777 -0.01314 0.000001000.00000 87 D28 0.19633 -0.18665 0.000001000.00000 88 D29 0.10009 -0.12939 0.000001000.00000 89 D30 0.04631 -0.06777 0.000001000.00000 90 D31 0.29041 -0.24128 0.000001000.00000 91 D32 -0.09848 0.06274 0.000001000.00000 92 D33 -0.15225 0.12436 0.000001000.00000 93 D34 0.09185 -0.04914 0.000001000.00000 94 D35 -0.01038 0.04874 0.000001000.00000 95 D36 -0.06661 0.08524 0.000001000.00000 96 D37 -0.14640 0.08545 0.000001000.00000 97 D38 0.02935 -0.05005 0.000001000.00000 98 D39 -0.03186 -0.01428 0.000001000.00000 99 D40 -0.02598 0.10357 0.000001000.00000 100 D41 -0.06199 0.09159 0.000001000.00000 101 D42 -0.12666 0.08938 0.000001000.00000 102 D43 -0.00466 0.07381 0.000001000.00000 103 D44 -0.04067 0.06184 0.000001000.00000 104 D45 -0.10534 0.05962 0.000001000.00000 105 D46 -0.03479 0.08888 0.000001000.00000 106 D47 -0.07080 0.07690 0.000001000.00000 107 D48 -0.13547 0.07469 0.000001000.00000 108 D49 0.02821 0.05457 0.000001000.00000 109 D50 0.03769 0.04880 0.000001000.00000 110 D51 -0.02894 0.10572 0.000001000.00000 111 D52 -0.03237 0.08809 0.000001000.00000 112 D53 0.01243 0.06484 0.000001000.00000 113 D54 0.02432 -0.11709 0.000001000.00000 114 D55 0.08889 -0.16571 0.000001000.00000 115 D56 -0.10967 0.02642 0.000001000.00000 RFO step: Lambda0=3.619045623D-03 Lambda=-8.38322196D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.02010018 RMS(Int)= 0.00036792 Iteration 2 RMS(Cart)= 0.00032560 RMS(Int)= 0.00017936 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61262 0.00003 0.00000 -0.01380 -0.01366 2.59897 R2 2.01788 0.00048 0.00000 0.00111 0.00132 2.01921 R3 2.03195 -0.00024 0.00000 -0.00041 -0.00041 2.03154 R4 2.59976 -0.00167 0.00000 0.01710 0.01704 2.61680 R5 2.03117 -0.00019 0.00000 -0.00025 -0.00025 2.03092 R6 2.61388 0.00012 0.00000 -0.01306 -0.01327 2.60061 R7 2.03040 -0.00018 0.00000 -0.00014 -0.00014 2.03027 R8 3.96789 -0.00213 0.00000 0.07110 0.07109 4.03899 R9 2.03177 -0.00023 0.00000 -0.00028 -0.00028 2.03149 R10 2.01739 0.00036 0.00000 0.00162 0.00145 2.01884 R11 4.37610 0.00400 0.00000 0.08181 0.08187 4.45797 R12 2.63188 0.00008 0.00000 -0.01754 -0.01746 2.61442 R13 4.21839 0.00432 0.00000 0.07645 0.07648 4.29487 R14 2.02594 0.00043 0.00000 0.00125 0.00125 2.02719 R15 2.01483 0.00026 0.00000 0.00244 0.00239 2.01722 R16 4.27385 0.00223 0.00000 0.07046 0.07052 4.34437 R17 2.03071 0.00020 0.00000 -0.00080 -0.00080 2.02991 R18 2.01999 0.00041 0.00000 0.00107 0.00107 2.02106 R19 4.07291 -0.00353 0.00000 0.05680 0.05669 4.12960 A1 2.16368 -0.00141 0.00000 -0.01639 -0.01636 2.14732 A2 2.06334 0.00017 0.00000 0.01180 0.01168 2.07501 A3 1.99849 -0.00020 0.00000 0.00184 0.00194 2.00043 A4 2.14246 -0.00121 0.00000 -0.00652 -0.00646 2.13599 A5 2.06090 0.00041 0.00000 0.00232 0.00215 2.06304 A6 2.06822 0.00048 0.00000 0.00075 0.00060 2.06882 A7 2.12700 -0.00074 0.00000 -0.00288 -0.00322 2.12378 A8 2.07369 0.00033 0.00000 -0.00121 -0.00123 2.07246 A9 2.07239 0.00008 0.00000 0.00028 0.00028 2.07267 A10 1.79425 0.00186 0.00000 0.00524 0.00538 1.79963 A11 2.06824 0.00004 0.00000 0.01051 0.01059 2.07884 A12 2.13319 -0.00119 0.00000 -0.00973 -0.00988 2.12331 A13 1.65941 0.00172 0.00000 0.01422 0.01426 1.67367 A14 1.84030 -0.00152 0.00000 -0.01583 -0.01582 1.82448 A15 2.00248 -0.00042 0.00000 -0.00044 -0.00038 2.00210 A16 1.51478 -0.00107 0.00000 -0.01155 -0.01162 1.50316 A17 1.89990 0.00297 0.00000 -0.00241 -0.00230 1.89760 A18 1.93162 -0.00092 0.00000 -0.00264 -0.00249 1.92912 A19 1.58935 0.00141 0.00000 -0.00350 -0.00358 1.58578 A20 1.76719 -0.00151 0.00000 0.00277 0.00283 1.77002 A21 2.05413 -0.00019 0.00000 0.01190 0.01194 2.06608 A22 2.11581 -0.00007 0.00000 -0.00051 -0.00056 2.11525 A23 1.24825 0.00219 0.00000 0.00509 0.00491 1.25316 A24 1.99989 0.00302 0.00000 0.00013 0.00021 2.00010 A25 2.04451 -0.00123 0.00000 -0.01396 -0.01396 2.03055 A26 1.72792 -0.00021 0.00000 -0.02130 -0.02134 1.70658 A27 2.02283 0.00107 0.00000 0.02529 0.02542 2.04824 A28 2.15655 -0.00224 0.00000 -0.02206 -0.02232 2.13423 A29 1.21421 0.00277 0.00000 0.03127 0.03153 1.24574 A30 2.09396 0.00153 0.00000 0.00091 -0.00042 2.09354 A31 2.01139 -0.00012 0.00000 0.00306 0.00308 2.01447 A32 1.23098 -0.00279 0.00000 -0.00284 -0.00299 1.22799 A33 1.75078 0.00250 0.00000 0.00777 0.00794 1.75872 A34 1.42459 0.00273 0.00000 0.01044 0.01044 1.43503 A35 1.85498 -0.00164 0.00000 -0.01484 -0.01487 1.84011 A36 1.44434 0.00322 0.00000 0.00706 0.00702 1.45136 A37 1.52991 0.00317 0.00000 0.00967 0.00964 1.53955 A38 1.91006 -0.00010 0.00000 -0.00973 -0.00999 1.90007 A39 1.54750 0.00217 0.00000 0.00375 0.00387 1.55138 A40 1.63904 0.00109 0.00000 -0.00428 -0.00441 1.63464 D1 0.51430 0.00552 0.00000 0.00903 0.00893 0.52323 D2 -2.79305 0.00328 0.00000 -0.01527 -0.01542 -2.80847 D3 -3.00593 0.00099 0.00000 0.00111 0.00113 -3.00480 D4 -0.03009 -0.00126 0.00000 -0.02320 -0.02322 -0.05331 D5 -1.69005 -0.00492 0.00000 -0.01739 -0.01725 -1.70730 D6 1.81762 -0.00062 0.00000 -0.01186 -0.01187 1.80575 D7 0.01220 -0.00004 0.00000 -0.00702 -0.00715 0.00505 D8 2.99955 -0.00249 0.00000 -0.03588 -0.03596 2.96360 D9 -2.96297 0.00222 0.00000 0.01725 0.01715 -2.94582 D10 0.02438 -0.00023 0.00000 -0.01162 -0.01166 0.01272 D11 0.98997 -0.00037 0.00000 0.00336 0.00328 0.99325 D12 3.00980 -0.00092 0.00000 -0.00727 -0.00721 3.00259 D13 -0.57117 -0.00515 0.00000 -0.00627 -0.00625 -0.57742 D14 1.45471 -0.00063 0.00000 -0.00264 -0.00264 1.45208 D15 -1.99749 0.00205 0.00000 0.03233 0.03222 -1.96528 D16 0.02233 0.00150 0.00000 0.02170 0.02173 0.04406 D17 2.72455 -0.00272 0.00000 0.02270 0.02269 2.74724 D18 -1.53275 0.00179 0.00000 0.02633 0.02630 -1.50645 D19 -0.81315 -0.00118 0.00000 0.01248 0.01262 -0.80052 D20 -2.91195 -0.00138 0.00000 0.00164 0.00174 -2.91021 D21 -2.99100 -0.00142 0.00000 0.00534 0.00537 -2.98562 D22 1.19339 -0.00162 0.00000 -0.00550 -0.00551 1.18788 D23 -0.51899 0.00141 0.00000 -0.00310 -0.00320 -0.52219 D24 -1.76831 -0.00158 0.00000 -0.02821 -0.02811 -1.79643 D25 1.84438 0.00145 0.00000 -0.04511 -0.04481 1.79957 D26 -0.03308 0.00076 0.00000 -0.01094 -0.01094 -0.04402 D27 -1.28241 -0.00223 0.00000 -0.03606 -0.03585 -1.31826 D28 2.33029 0.00081 0.00000 -0.05295 -0.05255 2.27774 D29 1.27409 0.00248 0.00000 -0.00306 -0.00317 1.27092 D30 0.02476 -0.00051 0.00000 -0.02818 -0.02809 -0.00333 D31 -2.64573 0.00253 0.00000 -0.04507 -0.04478 -2.69051 D32 -2.26842 -0.00195 0.00000 -0.01331 -0.01344 -2.28186 D33 2.76545 -0.00493 0.00000 -0.03842 -0.03836 2.72709 D34 0.09495 -0.00190 0.00000 -0.05531 -0.05505 0.03990 D35 2.00583 0.00017 0.00000 0.02632 0.02652 2.03235 D36 -2.28091 0.00140 0.00000 0.06065 0.06022 -2.22069 D37 -0.39438 0.00229 0.00000 0.07922 0.07931 -0.31506 D38 -1.00051 0.00075 0.00000 -0.00645 -0.00635 -1.00686 D39 1.97533 -0.00149 0.00000 -0.03075 -0.03071 1.94462 D40 0.89721 -0.00100 0.00000 0.02146 0.02165 0.91886 D41 2.94049 0.00096 0.00000 0.04850 0.04874 2.98923 D42 -1.33184 0.00099 0.00000 0.05178 0.05204 -1.27980 D43 -1.25268 0.00024 0.00000 0.03732 0.03734 -1.21534 D44 0.79060 0.00221 0.00000 0.06437 0.06444 0.85504 D45 2.80146 0.00223 0.00000 0.06765 0.06774 2.86919 D46 3.05500 -0.00031 0.00000 0.03222 0.03225 3.08725 D47 -1.18491 0.00166 0.00000 0.05927 0.05935 -1.12556 D48 0.82595 0.00169 0.00000 0.06255 0.06265 0.88860 D49 1.32706 -0.00010 0.00000 0.01549 0.01560 1.34266 D50 -0.85079 -0.00035 0.00000 0.00835 0.00835 -0.84244 D51 1.30721 -0.00181 0.00000 0.00378 0.00382 1.31103 D52 -0.79159 -0.00201 0.00000 -0.00705 -0.00706 -0.79865 D53 -2.83577 -0.00073 0.00000 0.00679 0.00679 -2.82897 D54 -0.05311 0.00141 0.00000 -0.01821 -0.01822 -0.07133 D55 1.73996 0.00248 0.00000 -0.01818 -0.01819 1.72177 D56 -1.80254 -0.00194 0.00000 -0.02842 -0.02846 -1.83100 Item Value Threshold Converged? Maximum Force 0.005525 0.000450 NO RMS Force 0.001890 0.000300 NO Maximum Displacement 0.082620 0.001800 NO RMS Displacement 0.020148 0.001200 NO Predicted change in Energy=-2.010990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102258 0.032402 0.089679 2 6 0 -0.017318 -0.180111 1.443204 3 6 0 1.077178 -0.193401 2.291397 4 6 0 2.355482 0.012635 1.825173 5 6 0 2.220519 1.917887 0.865995 6 6 0 1.091983 1.980598 0.068175 7 1 0 -1.001303 -0.163023 1.875051 8 1 0 0.908514 -0.198208 3.352436 9 1 0 0.967100 -0.250911 -0.470243 10 1 0 -0.789693 0.158203 -0.497108 11 1 0 3.158402 0.122448 2.531517 12 1 0 2.657016 -0.312514 0.853230 13 1 0 3.171293 1.765256 0.393229 14 1 0 2.239499 2.368824 1.833356 15 1 0 1.230381 1.875189 -0.991826 16 1 0 0.210589 2.508186 0.365867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375315 0.000000 3 C 2.418475 1.384749 0.000000 4 C 2.844179 2.411065 1.376182 0.000000 5 C 2.940196 3.121327 2.792228 2.137340 0.000000 6 C 2.185289 2.791042 3.109535 2.925124 1.383490 7 H 2.107983 1.074714 2.119989 3.361749 3.965920 8 H 3.368800 2.121947 1.074371 2.114404 3.518750 9 H 1.068518 2.152991 2.764431 2.695551 2.839063 10 H 1.075045 2.115616 3.374107 3.912328 3.743784 11 H 3.912889 3.370633 2.118705 1.075017 2.622439 12 H 2.688636 2.741835 2.139719 1.068324 2.272747 13 H 3.537500 3.879967 3.438705 2.405762 1.072742 14 H 3.614841 3.426735 2.850577 2.359056 1.067469 15 H 2.416233 3.422044 3.883567 3.559557 2.105635 16 H 2.493497 2.905089 3.428880 3.599711 2.153695 6 7 8 9 10 6 C 0.000000 7 H 3.498822 0.000000 8 H 3.945532 2.414809 0.000000 9 H 2.298939 3.063126 3.823491 0.000000 10 H 2.679808 2.403145 4.222550 1.804001 0.000000 11 H 3.713605 4.220852 2.416345 3.735206 4.976073 12 H 2.885134 3.801284 3.052270 2.147368 3.731593 13 H 2.115553 4.829557 4.210969 3.109498 4.366318 14 H 2.140882 4.112759 3.266309 3.713297 4.415191 15 H 1.074182 4.165778 4.824436 2.204919 2.696940 16 H 1.069498 3.298739 4.090386 2.980605 2.695870 11 12 13 14 15 11 H 0.000000 12 H 1.804779 0.000000 13 H 2.696527 2.189340 0.000000 14 H 2.525473 2.885227 1.818378 0.000000 15 H 4.382159 3.197744 2.386966 3.040337 0.000000 16 H 4.367080 3.765485 3.052616 2.507872 1.812179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460568 -1.408764 0.495554 2 6 0 -1.317064 -0.645039 -0.262489 3 6 0 -1.262052 0.738548 -0.276257 4 6 0 -0.336410 1.432579 0.468985 5 6 0 1.527637 0.638614 -0.211580 6 6 0 1.472251 -0.742260 -0.276112 7 1 0 -1.928922 -1.141796 -0.993155 8 1 0 -1.840908 1.271364 -1.007905 9 1 0 -0.043831 -1.072525 1.420219 10 1 0 -0.466406 -2.476307 0.368914 11 1 0 -0.243886 2.494641 0.330691 12 1 0 0.002909 1.074332 1.416527 13 1 0 2.040359 1.090216 0.615431 14 1 0 1.424221 1.237706 -1.089010 15 1 0 1.952834 -1.292863 0.511126 16 1 0 1.360859 -1.266842 -1.201439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4496853 3.7275755 2.3783208 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5749946724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.600691374 A.U. after 12 cycles Convg = 0.7294D-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 0.002234244 0.011211205 0.001524224 2 6 -0.000961854 -0.005184212 -0.000226341 3 6 0.000548153 -0.004996009 0.000137636 4 6 -0.001388579 0.003360472 -0.003015845 5 6 -0.003391310 -0.004293940 0.005428042 6 6 0.000947839 -0.005822727 -0.005517499 7 1 0.000277515 0.000470062 0.000308456 8 1 -0.000448942 0.002060933 -0.000136797 9 1 -0.000336363 -0.008172755 0.002072313 10 1 0.000977969 0.000295244 -0.000931271 11 1 0.000658422 0.000028851 -0.001176490 12 1 -0.000634317 -0.007592031 0.000610734 13 1 0.001448766 0.004518191 0.000903090 14 1 0.000647360 0.007964538 -0.001594294 15 1 -0.001668266 0.005128957 -0.000779408 16 1 0.001089364 0.001023221 0.002393452 ------------------------------------------------------------------- Cartesian Forces: Max 0.011211205 RMS 0.003531674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003359692 RMS 0.001156221 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.04084 0.01511 0.01767 0.01860 0.02035 Eigenvalues --- 0.02260 0.03325 0.04207 0.04320 0.04679 Eigenvalues --- 0.05010 0.05757 0.05856 0.06166 0.06900 Eigenvalues --- 0.07296 0.07659 0.08269 0.09023 0.09137 Eigenvalues --- 0.09556 0.10211 0.10679 0.15164 0.15590 Eigenvalues --- 0.16165 0.16982 0.18681 0.30852 0.32418 Eigenvalues --- 0.34143 0.35199 0.36015 0.36018 0.36247 Eigenvalues --- 0.36274 0.37073 0.37220 0.37229 0.37232 Eigenvalues --- 0.38996 0.459421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06546 0.00160 -0.00538 0.01827 -0.00062 R6 R7 R8 R9 R10 1 -0.07683 0.00077 0.34134 -0.00795 -0.00785 R11 R12 R13 R14 R15 1 0.09162 -0.10980 0.03969 -0.00563 -0.00818 R16 R17 R18 R19 A1 1 0.11684 -0.00415 -0.00638 0.36465 0.03816 A2 A3 A4 A5 A6 1 0.00914 0.01302 0.03115 0.02912 -0.05403 A7 A8 A9 A10 A11 1 0.02604 -0.04856 0.02924 -0.03689 0.01611 A12 A13 A14 A15 A16 1 0.03593 -0.00603 0.00973 0.01682 0.00340 A17 A18 A19 A20 A21 1 -0.15871 0.00129 -0.05503 0.05245 0.04058 A22 A23 A24 A25 A26 1 0.00509 -0.07110 -0.13769 0.02133 -0.04201 A27 A28 A29 A30 A31 1 0.02174 0.04754 -0.03452 -0.07683 0.00066 A32 A33 A34 A35 A36 1 0.13032 -0.07258 -0.10905 0.02436 -0.13760 A37 A38 A39 A40 D1 1 -0.11460 -0.02270 -0.07684 -0.06601 -0.22030 D2 D3 D4 D5 D6 1 -0.18785 -0.03251 -0.00006 0.15802 -0.02141 D7 D8 D9 D10 D11 1 -0.01024 0.03528 -0.05148 -0.00596 0.02701 D12 D13 D14 D15 D16 1 0.02087 0.20619 0.01883 -0.01061 -0.01675 D17 D18 D19 D20 D21 1 0.16857 -0.01880 0.09568 0.07544 0.09062 D22 D23 D24 D25 D26 1 0.07039 -0.07742 -0.01725 -0.19088 -0.07282 D27 D28 D29 D30 D31 1 -0.01265 -0.18628 -0.12453 -0.06435 -0.23799 D32 D33 D34 D35 D36 1 0.06473 0.12491 -0.04873 0.05215 0.08854 D37 D38 D39 D40 D41 1 0.08431 -0.04859 -0.01614 0.10207 0.09249 D42 D43 D44 D45 D46 1 0.08784 0.07531 0.06573 0.06107 0.08885 D47 D48 D49 D50 D51 1 0.07927 0.07462 0.05273 0.04768 0.10511 D52 D53 D54 D55 D56 1 0.08487 0.06217 -0.11358 -0.16069 0.02857 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04223 -0.06546 -0.00615 -0.04084 2 R2 -0.01650 0.00160 -0.00410 0.01511 3 R3 -0.00939 -0.00538 -0.00104 0.01767 4 R4 -0.07017 0.01827 -0.00092 0.01860 5 R5 -0.01285 -0.00062 -0.00354 0.02035 6 R6 0.04396 -0.07683 0.00830 0.02260 7 R7 -0.01312 0.00077 -0.00117 0.03325 8 R8 -0.03084 0.34134 0.00073 0.04207 9 R9 -0.00942 -0.00795 0.00013 0.04320 10 R10 -0.01340 -0.00785 -0.00023 0.04679 11 R11 0.21291 0.09162 0.00056 0.05010 12 R12 0.02895 -0.10980 -0.00001 0.05757 13 R13 0.25895 0.03969 0.00014 0.05856 14 R14 0.00213 -0.00563 0.00093 0.06166 15 R15 -0.00228 -0.00818 -0.00022 0.06900 16 R16 0.18113 0.11684 0.00010 0.07296 17 R17 0.00325 -0.00415 0.00012 0.07659 18 R18 -0.00039 -0.00638 -0.00079 0.08269 19 R19 -0.08955 0.36465 0.00115 0.09023 20 A1 -0.03983 0.03816 0.00007 0.09137 21 A2 -0.01878 0.00914 0.00068 0.09556 22 A3 -0.00514 0.01302 -0.00001 0.10211 23 A4 -0.04135 0.03115 0.00055 0.10679 24 A5 0.00159 0.02912 -0.00059 0.15164 25 A6 0.02757 -0.05403 -0.00063 0.15590 26 A7 -0.04479 0.02604 0.00002 0.16165 27 A8 0.02863 -0.04856 0.00191 0.16982 28 A9 0.00451 0.02924 -0.00008 0.18681 29 A10 0.10750 -0.03689 0.00015 0.30852 30 A11 -0.02074 0.01611 -0.00022 0.32418 31 A12 -0.04779 0.03593 0.00022 0.34143 32 A13 0.11804 -0.00603 -0.00024 0.35199 33 A14 -0.07483 0.00973 0.00000 0.36015 34 A15 -0.01141 0.01682 -0.00009 0.36018 35 A16 -0.06824 0.00340 -0.00003 0.36247 36 A17 0.12887 -0.15871 -0.00044 0.36274 37 A18 -0.03790 0.00129 -0.00016 0.37073 38 A19 0.07843 -0.05503 0.00015 0.37220 39 A20 -0.03527 0.05245 0.00008 0.37229 40 A21 -0.01630 0.04058 0.00012 0.37232 41 A22 -0.00534 0.00509 -0.00113 0.38996 42 A23 0.10232 -0.07110 -0.00194 0.45942 43 A24 0.10390 -0.13769 0.000001000.00000 44 A25 -0.04859 0.02133 0.000001000.00000 45 A26 -0.00944 -0.04201 0.000001000.00000 46 A27 -0.04263 0.02174 0.000001000.00000 47 A28 0.02331 0.04754 0.000001000.00000 48 A29 0.06174 -0.03452 0.000001000.00000 49 A30 0.11600 -0.07683 0.000001000.00000 50 A31 -0.06914 0.00066 0.000001000.00000 51 A32 -0.12401 0.13032 0.000001000.00000 52 A33 0.11386 -0.07258 0.000001000.00000 53 A34 0.13996 -0.10905 0.000001000.00000 54 A35 -0.08829 0.02436 0.000001000.00000 55 A36 0.15438 -0.13760 0.000001000.00000 56 A37 0.13214 -0.11460 0.000001000.00000 57 A38 -0.01403 -0.02270 0.000001000.00000 58 A39 0.06189 -0.07684 0.000001000.00000 59 A40 0.14395 -0.06601 0.000001000.00000 60 D1 0.26251 -0.22030 0.000001000.00000 61 D2 0.19088 -0.18785 0.000001000.00000 62 D3 0.06578 -0.03251 0.000001000.00000 63 D4 -0.00585 -0.00006 0.000001000.00000 64 D5 -0.22710 0.15802 0.000001000.00000 65 D6 -0.03564 -0.02141 0.000001000.00000 66 D7 0.00775 -0.01024 0.000001000.00000 67 D8 -0.06557 0.03528 0.000001000.00000 68 D9 0.08234 -0.05148 0.000001000.00000 69 D10 0.00902 -0.00596 0.000001000.00000 70 D11 -0.03942 0.02701 0.000001000.00000 71 D12 -0.06635 0.02087 0.000001000.00000 72 D13 -0.27947 0.20619 0.000001000.00000 73 D14 -0.05157 0.01883 0.000001000.00000 74 D15 0.03145 -0.01061 0.000001000.00000 75 D16 0.00453 -0.01675 0.000001000.00000 76 D17 -0.20859 0.16857 0.000001000.00000 77 D18 0.01931 -0.01880 0.000001000.00000 78 D19 -0.00827 0.09568 0.000001000.00000 79 D20 -0.01621 0.07544 0.000001000.00000 80 D21 -0.00150 0.09062 0.000001000.00000 81 D22 -0.00944 0.07039 0.000001000.00000 82 D23 0.03469 -0.07742 0.000001000.00000 83 D24 -0.03077 -0.01725 0.000001000.00000 84 D25 0.20758 -0.19088 0.000001000.00000 85 D26 0.00226 -0.07282 0.000001000.00000 86 D27 -0.06320 -0.01265 0.000001000.00000 87 D28 0.17515 -0.18628 0.000001000.00000 88 D29 0.09983 -0.12453 0.000001000.00000 89 D30 0.03437 -0.06435 0.000001000.00000 90 D31 0.27272 -0.23799 0.000001000.00000 91 D32 -0.10443 0.06473 0.000001000.00000 92 D33 -0.16989 0.12491 0.000001000.00000 93 D34 0.06845 -0.04873 0.000001000.00000 94 D35 0.00003 0.05215 0.000001000.00000 95 D36 -0.04293 0.08854 0.000001000.00000 96 D37 -0.11117 0.08431 0.000001000.00000 97 D38 0.02731 -0.04859 0.000001000.00000 98 D39 -0.04432 -0.01614 0.000001000.00000 99 D40 -0.01642 0.10207 0.000001000.00000 100 D41 -0.04087 0.09249 0.000001000.00000 101 D42 -0.10507 0.08784 0.000001000.00000 102 D43 0.00948 0.07531 0.000001000.00000 103 D44 -0.01498 0.06573 0.000001000.00000 104 D45 -0.07918 0.06107 0.000001000.00000 105 D46 -0.02156 0.08885 0.000001000.00000 106 D47 -0.04602 0.07927 0.000001000.00000 107 D48 -0.11022 0.07462 0.000001000.00000 108 D49 0.03440 0.05273 0.000001000.00000 109 D50 0.04117 0.04768 0.000001000.00000 110 D51 -0.02654 0.10511 0.000001000.00000 111 D52 -0.03448 0.08487 0.000001000.00000 112 D53 0.01613 0.06217 0.000001000.00000 113 D54 0.01748 -0.11358 0.000001000.00000 114 D55 0.08262 -0.16069 0.000001000.00000 115 D56 -0.12165 0.02857 0.000001000.00000 RFO step: Lambda0=9.056768031D-04 Lambda=-4.17539230D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.01976056 RMS(Int)= 0.00035287 Iteration 2 RMS(Cart)= 0.00031465 RMS(Int)= 0.00018076 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59897 -0.00001 0.00000 -0.01024 -0.01018 2.58879 R2 2.01921 0.00031 0.00000 0.00148 0.00166 2.02086 R3 2.03154 -0.00027 0.00000 -0.00065 -0.00065 2.03089 R4 2.61680 -0.00118 0.00000 0.01611 0.01605 2.63284 R5 2.03092 -0.00012 0.00000 -0.00023 -0.00023 2.03069 R6 2.60061 -0.00003 0.00000 -0.00952 -0.00965 2.59096 R7 2.03027 -0.00007 0.00000 0.00001 0.00001 2.03028 R8 4.03899 -0.00033 0.00000 0.06825 0.06827 4.10725 R9 2.03149 -0.00028 0.00000 -0.00042 -0.00042 2.03107 R10 2.01884 0.00024 0.00000 0.00241 0.00226 2.02110 R11 4.45797 0.00334 0.00000 0.09563 0.09567 4.55364 R12 2.61442 -0.00029 0.00000 -0.01272 -0.01264 2.60177 R13 4.29487 0.00336 0.00000 0.08935 0.08937 4.38424 R14 2.02719 0.00024 0.00000 0.00154 0.00154 2.02873 R15 2.01722 0.00006 0.00000 0.00298 0.00294 2.02017 R16 4.34437 0.00208 0.00000 0.07952 0.07965 4.42401 R17 2.02991 0.00005 0.00000 -0.00094 -0.00094 2.02897 R18 2.02106 0.00027 0.00000 0.00162 0.00162 2.02268 R19 4.12960 -0.00153 0.00000 0.04739 0.04724 4.17683 A1 2.14732 -0.00095 0.00000 -0.02171 -0.02188 2.12544 A2 2.07501 0.00023 0.00000 0.01348 0.01337 2.08839 A3 2.00043 -0.00012 0.00000 0.00209 0.00226 2.00269 A4 2.13599 -0.00075 0.00000 -0.00901 -0.00905 2.12695 A5 2.06304 0.00068 0.00000 0.00515 0.00500 2.06804 A6 2.06882 -0.00016 0.00000 -0.00011 -0.00020 2.06863 A7 2.12378 -0.00014 0.00000 -0.00310 -0.00339 2.12039 A8 2.07246 -0.00033 0.00000 -0.00299 -0.00310 2.06936 A9 2.07267 0.00024 0.00000 0.00095 0.00089 2.07356 A10 1.79963 0.00089 0.00000 0.00305 0.00325 1.80288 A11 2.07884 0.00005 0.00000 0.00995 0.00996 2.08880 A12 2.12331 -0.00064 0.00000 -0.00986 -0.01002 2.11329 A13 1.67367 0.00080 0.00000 0.00729 0.00742 1.68109 A14 1.82448 -0.00086 0.00000 -0.01733 -0.01730 1.80718 A15 2.00210 -0.00024 0.00000 -0.00119 -0.00107 2.00103 A16 1.50316 -0.00048 0.00000 -0.00921 -0.00929 1.49387 A17 1.89760 0.00163 0.00000 0.00595 0.00603 1.90363 A18 1.92912 -0.00071 0.00000 -0.00519 -0.00503 1.92410 A19 1.58578 0.00094 0.00000 0.00097 0.00094 1.58671 A20 1.77002 -0.00096 0.00000 -0.00331 -0.00318 1.76684 A21 2.06608 0.00002 0.00000 0.01269 0.01269 2.07877 A22 2.11525 -0.00021 0.00000 -0.00445 -0.00450 2.11074 A23 1.25316 0.00147 0.00000 0.01357 0.01339 1.26654 A24 2.00010 0.00181 0.00000 0.00980 0.00986 2.00997 A25 2.03055 -0.00071 0.00000 -0.01497 -0.01503 2.01551 A26 1.70658 0.00012 0.00000 -0.01766 -0.01763 1.68896 A27 2.04824 0.00079 0.00000 0.02708 0.02723 2.07547 A28 2.13423 -0.00130 0.00000 -0.02550 -0.02575 2.10848 A29 1.24574 0.00167 0.00000 0.03475 0.03486 1.28060 A30 2.09354 0.00049 0.00000 -0.00148 -0.00281 2.09073 A31 2.01447 -0.00018 0.00000 0.00178 0.00183 2.01630 A32 1.22799 -0.00171 0.00000 -0.01169 -0.01188 1.21611 A33 1.75872 0.00135 0.00000 0.00971 0.01002 1.76873 A34 1.43503 0.00176 0.00000 0.01943 0.01953 1.45455 A35 1.84011 -0.00102 0.00000 -0.01700 -0.01711 1.82300 A36 1.45136 0.00189 0.00000 0.01492 0.01488 1.46623 A37 1.53955 0.00197 0.00000 0.01834 0.01829 1.55784 A38 1.90007 0.00017 0.00000 -0.00749 -0.00771 1.89236 A39 1.55138 0.00119 0.00000 0.00667 0.00668 1.55806 A40 1.63464 0.00034 0.00000 -0.00376 -0.00386 1.63078 D1 0.52323 0.00326 0.00000 0.01932 0.01913 0.54236 D2 -2.80847 0.00186 0.00000 -0.00502 -0.00526 -2.81373 D3 -3.00480 0.00064 0.00000 0.00124 0.00123 -3.00357 D4 -0.05331 -0.00076 0.00000 -0.02310 -0.02316 -0.07648 D5 -1.70730 -0.00278 0.00000 -0.02503 -0.02475 -1.73205 D6 1.80575 -0.00034 0.00000 -0.01025 -0.01025 1.79550 D7 0.00505 -0.00005 0.00000 -0.00643 -0.00663 -0.00157 D8 2.96360 -0.00149 0.00000 -0.03895 -0.03903 2.92457 D9 -2.94582 0.00126 0.00000 0.01744 0.01723 -2.92859 D10 0.01272 -0.00017 0.00000 -0.01508 -0.01517 -0.00245 D11 0.99325 -0.00013 0.00000 0.00607 0.00598 0.99922 D12 3.00259 -0.00055 0.00000 -0.00833 -0.00828 2.99430 D13 -0.57742 -0.00279 0.00000 -0.01139 -0.01139 -0.58882 D14 1.45208 -0.00044 0.00000 -0.00272 -0.00268 1.44940 D15 -1.96528 0.00136 0.00000 0.03900 0.03886 -1.92641 D16 0.04406 0.00095 0.00000 0.02460 0.02460 0.06867 D17 2.74724 -0.00130 0.00000 0.02154 0.02149 2.76873 D18 -1.50645 0.00106 0.00000 0.03021 0.03021 -1.47624 D19 -0.80052 -0.00069 0.00000 0.00179 0.00187 -0.79865 D20 -2.91021 -0.00096 0.00000 -0.01129 -0.01121 -2.92141 D21 -2.98562 -0.00077 0.00000 -0.00286 -0.00289 -2.98851 D22 1.18788 -0.00105 0.00000 -0.01594 -0.01597 1.17192 D23 -0.52219 0.00099 0.00000 0.00745 0.00734 -0.51484 D24 -1.79643 -0.00094 0.00000 -0.02246 -0.02245 -1.81888 D25 1.79957 0.00079 0.00000 -0.03196 -0.03169 1.76788 D26 -0.04402 0.00053 0.00000 -0.00287 -0.00283 -0.04685 D27 -1.31826 -0.00140 0.00000 -0.03278 -0.03262 -1.35088 D28 2.27774 0.00033 0.00000 -0.04228 -0.04186 2.23588 D29 1.27092 0.00171 0.00000 0.01177 0.01168 1.28260 D30 -0.00333 -0.00021 0.00000 -0.01814 -0.01811 -0.02144 D31 -2.69051 0.00152 0.00000 -0.02764 -0.02735 -2.71786 D32 -2.28186 -0.00092 0.00000 -0.01006 -0.01017 -2.29203 D33 2.72709 -0.00284 0.00000 -0.03997 -0.03997 2.68712 D34 0.03990 -0.00112 0.00000 -0.04947 -0.04921 -0.00931 D35 2.03235 0.00018 0.00000 0.02571 0.02583 2.05817 D36 -2.22069 0.00096 0.00000 0.05924 0.05885 -2.16185 D37 -0.31506 0.00149 0.00000 0.07867 0.07864 -0.23642 D38 -1.00686 0.00043 0.00000 -0.00676 -0.00667 -1.01353 D39 1.94462 -0.00097 0.00000 -0.03110 -0.03107 1.91356 D40 0.91886 -0.00065 0.00000 0.01501 0.01518 0.93404 D41 2.98923 0.00067 0.00000 0.04527 0.04549 3.03473 D42 -1.27980 0.00057 0.00000 0.04743 0.04769 -1.23210 D43 -1.21534 0.00013 0.00000 0.03484 0.03481 -1.18053 D44 0.85504 0.00146 0.00000 0.06510 0.06513 0.92017 D45 2.86919 0.00135 0.00000 0.06725 0.06732 2.93652 D46 3.08725 -0.00020 0.00000 0.02748 0.02751 3.11476 D47 -1.12556 0.00113 0.00000 0.05774 0.05782 -1.06773 D48 0.88860 0.00102 0.00000 0.05990 0.06002 0.94862 D49 1.34266 -0.00022 0.00000 0.00369 0.00373 1.34639 D50 -0.84244 -0.00031 0.00000 -0.00096 -0.00103 -0.84347 D51 1.31103 -0.00097 0.00000 -0.00536 -0.00532 1.30571 D52 -0.79865 -0.00125 0.00000 -0.01844 -0.01840 -0.81705 D53 -2.82897 -0.00051 0.00000 -0.00345 -0.00347 -2.83244 D54 -0.07133 0.00093 0.00000 -0.00720 -0.00726 -0.07860 D55 1.72177 0.00166 0.00000 -0.00288 -0.00292 1.71885 D56 -1.83100 -0.00098 0.00000 -0.02471 -0.02478 -1.85578 Item Value Threshold Converged? Maximum Force 0.003360 0.000450 NO RMS Force 0.001156 0.000300 NO Maximum Displacement 0.074741 0.001800 NO RMS Displacement 0.019795 0.001200 NO Predicted change in Energy=-1.639696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108784 0.020668 0.093020 2 6 0 -0.024481 -0.195218 1.439251 3 6 0 1.075290 -0.208211 2.294502 4 6 0 2.348382 -0.006532 1.827161 5 6 0 2.222434 1.933044 0.854467 6 6 0 1.095959 1.998063 0.065544 7 1 0 -1.008571 -0.158504 1.869328 8 1 0 0.902185 -0.178780 3.354434 9 1 0 0.982708 -0.284424 -0.442499 10 1 0 -0.768445 0.150408 -0.514121 11 1 0 3.158199 0.113262 2.523601 12 1 0 2.641191 -0.348888 0.857147 13 1 0 3.177816 1.780828 0.389062 14 1 0 2.248256 2.401038 1.815264 15 1 0 1.202589 1.914741 -0.999579 16 1 0 0.219607 2.511965 0.402549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369929 0.000000 3 C 2.415169 1.393240 0.000000 4 C 2.832628 2.411753 1.371075 0.000000 5 C 2.950339 3.149619 2.823936 2.173465 0.000000 6 C 2.210285 2.820095 3.136292 2.947925 1.376799 7 H 2.106148 1.074593 2.127374 3.360656 3.980441 8 H 3.362452 2.127652 1.074377 2.110383 3.528838 9 H 1.069394 2.136204 2.739627 2.663390 2.852404 10 H 1.074702 2.118632 3.378806 3.901390 3.741148 11 H 3.900670 3.376451 2.119986 1.074795 2.640695 12 H 2.670870 2.732812 2.130217 1.069519 2.320038 13 H 3.550318 3.906707 3.465198 2.439415 1.073557 14 H 3.634505 3.470917 2.900638 2.409681 1.069026 15 H 2.444931 3.450437 3.920982 3.604800 2.116106 16 H 2.512897 2.909153 3.422139 3.592218 2.133236 6 7 8 9 10 6 C 0.000000 7 H 3.511904 0.000000 8 H 3.948797 2.420111 0.000000 9 H 2.341086 3.053784 3.799255 0.000000 10 H 2.688093 2.415351 4.226711 1.805753 0.000000 11 H 3.721204 4.226571 2.421811 3.699820 4.964642 12 H 2.919343 3.792298 3.047871 2.108033 3.708813 13 H 2.118015 4.845414 4.220426 3.126542 4.364286 14 H 2.133471 4.142596 3.291871 3.729721 4.426269 15 H 1.073684 4.173511 4.840506 2.279257 2.689519 16 H 1.070355 3.285007 4.052116 3.019309 2.719097 11 12 13 14 15 11 H 0.000000 12 H 1.804979 0.000000 13 H 2.708768 2.245610 0.000000 14 H 2.561964 2.938449 1.811848 0.000000 15 H 4.413902 3.262058 2.418218 3.041915 0.000000 16 H 4.346028 3.775607 3.047252 2.474567 1.813531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456685 -1.404344 0.498889 2 6 0 -1.318512 -0.665570 -0.268034 3 6 0 -1.278601 0.726991 -0.285270 4 6 0 -0.372419 1.426872 0.468948 5 6 0 1.543009 0.648727 -0.201558 6 6 0 1.500941 -0.725684 -0.270840 7 1 0 -1.902100 -1.171482 -1.015181 8 1 0 -1.830585 1.247375 -1.046060 9 1 0 -0.077104 -1.039570 1.429728 10 1 0 -0.431451 -2.473286 0.390670 11 1 0 -0.274234 2.488534 0.333240 12 1 0 -0.056457 1.068358 1.425770 13 1 0 2.041781 1.114785 0.627019 14 1 0 1.461065 1.246257 -1.084202 15 1 0 1.985986 -1.299254 0.496329 16 1 0 1.376703 -1.223665 -1.210116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4588168 3.6522396 2.3557543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9091201078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.602361081 A.U. after 12 cycles Convg = 0.5613D-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 0.000552879 0.003764969 0.000071318 2 6 -0.000021442 -0.001716751 0.000393945 3 6 -0.000123300 -0.001082288 -0.000400492 4 6 0.000013513 -0.001240198 -0.000852838 5 6 -0.000828284 -0.000093355 0.001646719 6 6 0.001302728 -0.001435320 -0.001405238 7 1 0.000337132 0.000199768 0.000539944 8 1 -0.000552624 0.000900237 -0.000125541 9 1 -0.000369147 -0.003752867 0.000649052 10 1 0.000503379 0.000094346 -0.000264514 11 1 0.000126556 -0.000245545 -0.000529567 12 1 -0.000254004 -0.003330645 0.000221850 13 1 0.000532913 0.002244516 0.000326751 14 1 -0.000477579 0.003729270 -0.000681472 15 1 -0.000856634 0.002033890 -0.000215802 16 1 0.000113913 -0.000070027 0.000625886 ------------------------------------------------------------------- Cartesian Forces: Max 0.003764969 RMS 0.001321371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002171845 RMS 0.000540466 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.04171 0.01477 0.01773 0.01882 0.02053 Eigenvalues --- 0.02302 0.03322 0.04261 0.04336 0.04767 Eigenvalues --- 0.05025 0.05764 0.05848 0.06179 0.06926 Eigenvalues --- 0.07247 0.07655 0.08287 0.08955 0.09073 Eigenvalues --- 0.09521 0.10170 0.10670 0.15035 0.15537 Eigenvalues --- 0.16184 0.16964 0.18677 0.30913 0.32556 Eigenvalues --- 0.34219 0.35300 0.36015 0.36018 0.36247 Eigenvalues --- 0.36273 0.37089 0.37221 0.37229 0.37232 Eigenvalues --- 0.39012 0.459391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06417 0.00232 -0.00585 0.01672 -0.00074 R6 R7 R8 R9 R10 1 -0.07676 0.00084 0.34951 -0.00846 -0.00793 R11 R12 R13 R14 R15 1 0.10625 -0.10965 0.05207 -0.00573 -0.00821 R16 R17 R18 R19 A1 1 0.12498 -0.00431 -0.00631 0.36619 0.03992 A2 A3 A4 A5 A6 1 0.01069 0.01223 0.03129 0.03256 -0.05714 A7 A8 A9 A10 A11 1 0.02781 -0.05121 0.03106 -0.04052 0.01588 A12 A13 A14 A15 A16 1 0.03742 -0.01086 0.01026 0.01634 0.00440 A17 A18 A19 A20 A21 1 -0.15633 -0.00035 -0.05292 0.04983 0.04241 A22 A23 A24 A25 A26 1 0.00287 -0.06813 -0.13406 0.02311 -0.03996 A27 A28 A29 A30 A31 1 0.02250 0.04751 -0.03191 -0.08226 -0.00167 A32 A33 A34 A35 A36 1 0.12681 -0.07529 -0.10667 0.02385 -0.13577 A37 A38 A39 A40 D1 1 -0.11166 -0.02020 -0.07487 -0.06970 -0.21450 D2 D3 D4 D5 D6 1 -0.18527 -0.02966 -0.00043 0.15420 -0.02150 D7 D8 D9 D10 D11 1 -0.01021 0.03431 -0.05007 -0.00555 0.02778 D12 D13 D14 D15 D16 1 0.01927 0.20517 0.01882 -0.00699 -0.01550 D17 D18 D19 D20 D21 1 0.17040 -0.01595 0.09550 0.07264 0.09167 D22 D23 D24 D25 D26 1 0.06881 -0.07576 -0.01708 -0.18997 -0.07162 D27 D28 D29 D30 D31 1 -0.01294 -0.18583 -0.12073 -0.06206 -0.23495 D32 D33 D34 D35 D36 1 0.06478 0.12346 -0.04943 0.05643 0.09173 D37 D38 D39 D40 D41 1 0.08260 -0.04858 -0.01935 0.10192 0.09400 D42 D43 D44 D45 D46 1 0.08678 0.07753 0.06960 0.06239 0.08977 D47 D48 D49 D50 D51 1 0.08184 0.07462 0.05045 0.04661 0.10439 D52 D53 D54 D55 D56 1 0.08153 0.05933 -0.11128 -0.15626 0.02926 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03737 -0.06417 -0.00142 -0.04171 2 R2 -0.01601 0.00232 -0.00219 0.01477 3 R3 -0.00939 -0.00585 -0.00048 0.01773 4 R4 -0.06144 0.01672 -0.00025 0.01882 5 R5 -0.01258 -0.00074 -0.00160 0.02053 6 R6 0.04005 -0.07676 0.00364 0.02302 7 R7 -0.01274 0.00084 0.00048 0.03322 8 R8 -0.00532 0.34951 0.00028 0.04261 9 R9 -0.00932 -0.00846 -0.00002 0.04336 10 R10 -0.01241 -0.00793 0.00009 0.04767 11 R11 0.24335 0.10625 0.00036 0.05025 12 R12 0.02328 -0.10965 0.00002 0.05764 13 R13 0.28640 0.05207 0.00025 0.05848 14 R14 0.00266 -0.00573 0.00096 0.06179 15 R15 -0.00082 -0.00821 -0.00038 0.06926 16 R16 0.20777 0.12498 -0.00010 0.07247 17 R17 0.00276 -0.00431 -0.00002 0.07655 18 R18 0.00027 -0.00631 -0.00083 0.08287 19 R19 -0.07177 0.36619 0.00107 0.08955 20 A1 -0.05156 0.03992 -0.00043 0.09073 21 A2 -0.01317 0.01069 0.00033 0.09521 22 A3 -0.00336 0.01223 -0.00007 0.10170 23 A4 -0.04468 0.03129 -0.00072 0.10670 24 A5 0.00304 0.03256 -0.00093 0.15035 25 A6 0.02652 -0.05714 -0.00136 0.15537 26 A7 -0.04521 0.02781 0.00024 0.16184 27 A8 0.02563 -0.05121 0.00073 0.16964 28 A9 0.00391 0.03106 0.00048 0.18677 29 A10 0.10732 -0.04052 0.00003 0.30913 30 A11 -0.01615 0.01588 -0.00024 0.32556 31 A12 -0.05265 0.03742 0.00017 0.34219 32 A13 0.11839 -0.01086 -0.00003 0.35300 33 A14 -0.07985 0.01026 0.00004 0.36015 34 A15 -0.01027 0.01634 -0.00004 0.36018 35 A16 -0.07010 0.00440 -0.00002 0.36247 36 A17 0.12892 -0.15633 -0.00035 0.36273 37 A18 -0.03894 -0.00035 0.00002 0.37089 38 A19 0.07743 -0.05292 -0.00003 0.37221 39 A20 -0.03528 0.04983 0.00001 0.37229 40 A21 -0.01111 0.04241 0.00006 0.37232 41 A22 -0.00795 0.00287 -0.00034 0.39012 42 A23 0.10468 -0.06813 -0.00161 0.45939 43 A24 0.10581 -0.13406 0.000001000.00000 44 A25 -0.05501 0.02311 0.000001000.00000 45 A26 -0.01309 -0.03996 0.000001000.00000 46 A27 -0.03115 0.02250 0.000001000.00000 47 A28 0.01571 0.04751 0.000001000.00000 48 A29 0.07150 -0.03191 0.000001000.00000 49 A30 0.11519 -0.08226 0.000001000.00000 50 A31 -0.06810 -0.00167 0.000001000.00000 51 A32 -0.12708 0.12681 0.000001000.00000 52 A33 0.11753 -0.07529 0.000001000.00000 53 A34 0.14632 -0.10667 0.000001000.00000 54 A35 -0.09365 0.02385 0.000001000.00000 55 A36 0.15699 -0.13577 0.000001000.00000 56 A37 0.13638 -0.11166 0.000001000.00000 57 A38 -0.01576 -0.02020 0.000001000.00000 58 A39 0.06272 -0.07487 0.000001000.00000 59 A40 0.14057 -0.06970 0.000001000.00000 60 D1 0.26223 -0.21450 0.000001000.00000 61 D2 0.18389 -0.18527 0.000001000.00000 62 D3 0.06423 -0.02966 0.000001000.00000 63 D4 -0.01411 -0.00043 0.000001000.00000 64 D5 -0.22823 0.15420 0.000001000.00000 65 D6 -0.03780 -0.02150 0.000001000.00000 66 D7 0.00435 -0.01021 0.000001000.00000 67 D8 -0.07872 0.03431 0.000001000.00000 68 D9 0.08550 -0.05007 0.000001000.00000 69 D10 0.00243 -0.00555 0.000001000.00000 70 D11 -0.03673 0.02778 0.000001000.00000 71 D12 -0.06725 0.01927 0.000001000.00000 72 D13 -0.27624 0.20517 0.000001000.00000 73 D14 -0.05190 0.01882 0.000001000.00000 74 D15 0.04395 -0.00699 0.000001000.00000 75 D16 0.01343 -0.01550 0.000001000.00000 76 D17 -0.19556 0.17040 0.000001000.00000 77 D18 0.02879 -0.01595 0.000001000.00000 78 D19 -0.00816 0.09550 0.000001000.00000 79 D20 -0.02073 0.07264 0.000001000.00000 80 D21 -0.00289 0.09167 0.000001000.00000 81 D22 -0.01546 0.06881 0.000001000.00000 82 D23 0.03798 -0.07576 0.000001000.00000 83 D24 -0.03753 -0.01708 0.000001000.00000 84 D25 0.19168 -0.18997 0.000001000.00000 85 D26 0.00294 -0.07162 0.000001000.00000 86 D27 -0.07257 -0.01294 0.000001000.00000 87 D28 0.15664 -0.18583 0.000001000.00000 88 D29 0.10370 -0.12073 0.000001000.00000 89 D30 0.02819 -0.06206 0.000001000.00000 90 D31 0.25741 -0.23495 0.000001000.00000 91 D32 -0.10430 0.06478 0.000001000.00000 92 D33 -0.17981 0.12346 0.000001000.00000 93 D34 0.04941 -0.04943 0.000001000.00000 94 D35 0.00817 0.05643 0.000001000.00000 95 D36 -0.02256 0.09173 0.000001000.00000 96 D37 -0.07788 0.08260 0.000001000.00000 97 D38 0.02525 -0.04858 0.000001000.00000 98 D39 -0.05310 -0.01935 0.000001000.00000 99 D40 -0.01090 0.10192 0.000001000.00000 100 D41 -0.02330 0.09400 0.000001000.00000 101 D42 -0.08569 0.08678 0.000001000.00000 102 D43 0.01951 0.07753 0.000001000.00000 103 D44 0.00711 0.06960 0.000001000.00000 104 D45 -0.05528 0.06239 0.000001000.00000 105 D46 -0.01196 0.08977 0.000001000.00000 106 D47 -0.02436 0.08184 0.000001000.00000 107 D48 -0.08675 0.07462 0.000001000.00000 108 D49 0.03324 0.05045 0.000001000.00000 109 D50 0.03852 0.04661 0.000001000.00000 110 D51 -0.02701 0.10439 0.000001000.00000 111 D52 -0.03958 0.08153 0.000001000.00000 112 D53 0.01440 0.05933 0.000001000.00000 113 D54 0.01589 -0.11128 0.000001000.00000 114 D55 0.08161 -0.15626 0.000001000.00000 115 D56 -0.12639 0.02926 0.000001000.00000 RFO step: Lambda0=4.818318452D-05 Lambda=-1.07198906D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01522244 RMS(Int)= 0.00019810 Iteration 2 RMS(Cart)= 0.00018243 RMS(Int)= 0.00009318 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58879 0.00022 0.00000 -0.00262 -0.00265 2.58614 R2 2.02086 0.00018 0.00000 0.00149 0.00157 2.02244 R3 2.03089 -0.00025 0.00000 -0.00077 -0.00077 2.03013 R4 2.63284 -0.00127 0.00000 0.00795 0.00791 2.64075 R5 2.03069 -0.00009 0.00000 -0.00025 -0.00025 2.03043 R6 2.59096 0.00004 0.00000 -0.00297 -0.00298 2.58797 R7 2.03028 -0.00001 0.00000 0.00010 0.00010 2.03038 R8 4.10725 0.00064 0.00000 0.04491 0.04492 4.15217 R9 2.03107 -0.00028 0.00000 -0.00054 -0.00054 2.03053 R10 2.02110 0.00006 0.00000 0.00214 0.00210 2.02319 R11 4.55364 0.00217 0.00000 0.08157 0.08158 4.63522 R12 2.60177 -0.00028 0.00000 -0.00337 -0.00333 2.59844 R13 4.38424 0.00209 0.00000 0.07711 0.07710 4.46134 R14 2.02873 0.00001 0.00000 0.00103 0.00103 2.02976 R15 2.02017 -0.00009 0.00000 0.00259 0.00260 2.02277 R16 4.42401 0.00146 0.00000 0.06319 0.06326 4.48728 R17 2.02897 -0.00003 0.00000 -0.00073 -0.00073 2.02824 R18 2.02268 0.00007 0.00000 0.00134 0.00134 2.02402 R19 4.17683 -0.00046 0.00000 0.02015 0.02005 4.19689 A1 2.12544 -0.00041 0.00000 -0.01809 -0.01830 2.10714 A2 2.08839 0.00023 0.00000 0.01001 0.00996 2.09835 A3 2.00269 -0.00010 0.00000 0.00131 0.00142 2.00411 A4 2.12695 -0.00025 0.00000 -0.00824 -0.00835 2.11860 A5 2.06804 0.00071 0.00000 0.00660 0.00657 2.07460 A6 2.06863 -0.00055 0.00000 -0.00128 -0.00126 2.06736 A7 2.12039 0.00036 0.00000 -0.00245 -0.00258 2.11781 A8 2.06936 -0.00068 0.00000 -0.00363 -0.00370 2.06566 A9 2.07356 0.00024 0.00000 0.00158 0.00154 2.07510 A10 1.80288 -0.00013 0.00000 -0.00344 -0.00335 1.79952 A11 2.08880 0.00001 0.00000 0.00582 0.00575 2.09455 A12 2.11329 -0.00010 0.00000 -0.00592 -0.00598 2.10731 A13 1.68109 -0.00020 0.00000 -0.00614 -0.00601 1.67508 A14 1.80718 -0.00018 0.00000 -0.01264 -0.01261 1.79457 A15 2.00103 -0.00011 0.00000 -0.00134 -0.00125 1.99979 A16 1.49387 0.00009 0.00000 -0.00250 -0.00252 1.49135 A17 1.90363 0.00060 0.00000 0.01360 0.01357 1.91720 A18 1.92410 -0.00053 0.00000 -0.00706 -0.00701 1.91709 A19 1.58671 0.00056 0.00000 0.00611 0.00614 1.59285 A20 1.76684 -0.00050 0.00000 -0.00912 -0.00903 1.75781 A21 2.07877 0.00009 0.00000 0.00932 0.00929 2.08806 A22 2.11074 -0.00032 0.00000 -0.00863 -0.00867 2.10208 A23 1.26654 0.00080 0.00000 0.01918 0.01911 1.28565 A24 2.00997 0.00076 0.00000 0.01706 0.01704 2.02701 A25 2.01551 -0.00014 0.00000 -0.00991 -0.01008 2.00543 A26 1.68896 0.00038 0.00000 -0.00787 -0.00784 1.68112 A27 2.07547 0.00036 0.00000 0.01911 0.01916 2.09463 A28 2.10848 -0.00037 0.00000 -0.01862 -0.01873 2.08974 A29 1.28060 0.00061 0.00000 0.02750 0.02745 1.30806 A30 2.09073 -0.00027 0.00000 -0.00405 -0.00461 2.08612 A31 2.01630 -0.00022 0.00000 -0.00111 -0.00107 2.01524 A32 1.21611 -0.00089 0.00000 -0.01810 -0.01819 1.19793 A33 1.76873 0.00012 0.00000 0.00477 0.00496 1.77370 A34 1.45455 0.00095 0.00000 0.02360 0.02372 1.47827 A35 1.82300 -0.00039 0.00000 -0.01328 -0.01336 1.80964 A36 1.46623 0.00080 0.00000 0.01934 0.01933 1.48556 A37 1.55784 0.00090 0.00000 0.02207 0.02207 1.57991 A38 1.89236 0.00038 0.00000 -0.00211 -0.00225 1.89011 A39 1.55806 0.00038 0.00000 0.00829 0.00821 1.56626 A40 1.63078 -0.00025 0.00000 -0.00338 -0.00336 1.62742 D1 0.54236 0.00110 0.00000 0.01875 0.01865 0.56101 D2 -2.81373 0.00060 0.00000 0.00287 0.00271 -2.81102 D3 -3.00357 0.00027 0.00000 -0.00047 -0.00044 -3.00401 D4 -0.07648 -0.00023 0.00000 -0.01634 -0.01638 -0.09285 D5 -1.73205 -0.00072 0.00000 -0.02029 -0.02001 -1.75206 D6 1.79550 0.00000 0.00000 -0.00411 -0.00406 1.79144 D7 -0.00157 0.00000 0.00000 -0.00355 -0.00370 -0.00527 D8 2.92457 -0.00040 0.00000 -0.02739 -0.02745 2.89712 D9 -2.92859 0.00036 0.00000 0.01140 0.01125 -2.91735 D10 -0.00245 -0.00004 0.00000 -0.01244 -0.01251 -0.01496 D11 0.99922 0.00016 0.00000 0.00970 0.00965 1.00888 D12 2.99430 -0.00015 0.00000 -0.00576 -0.00577 2.98854 D13 -0.58882 -0.00069 0.00000 -0.00983 -0.00987 -0.59868 D14 1.44940 -0.00014 0.00000 0.00005 0.00005 1.44945 D15 -1.92641 0.00067 0.00000 0.03422 0.03416 -1.89225 D16 0.06867 0.00035 0.00000 0.01876 0.01874 0.08741 D17 2.76873 -0.00018 0.00000 0.01469 0.01465 2.78338 D18 -1.47624 0.00037 0.00000 0.02457 0.02456 -1.45168 D19 -0.79865 -0.00029 0.00000 -0.01142 -0.01140 -0.81005 D20 -2.92141 -0.00051 0.00000 -0.02259 -0.02252 -2.94393 D21 -2.98851 -0.00017 0.00000 -0.01054 -0.01060 -2.99911 D22 1.17192 -0.00039 0.00000 -0.02171 -0.02172 1.15020 D23 -0.51484 0.00048 0.00000 0.01437 0.01436 -0.50048 D24 -1.81888 -0.00041 0.00000 -0.01226 -0.01231 -1.83119 D25 1.76788 0.00021 0.00000 -0.01058 -0.01049 1.75739 D26 -0.04685 0.00022 0.00000 0.00428 0.00435 -0.04250 D27 -1.35088 -0.00067 0.00000 -0.02235 -0.02232 -1.37320 D28 2.23588 -0.00006 0.00000 -0.02067 -0.02050 2.21537 D29 1.28260 0.00088 0.00000 0.02212 0.02212 1.30472 D30 -0.02144 -0.00001 0.00000 -0.00452 -0.00455 -0.02598 D31 -2.71786 0.00061 0.00000 -0.00283 -0.00273 -2.72059 D32 -2.29203 -0.00013 0.00000 -0.00443 -0.00443 -2.29646 D33 2.68712 -0.00102 0.00000 -0.03107 -0.03110 2.65603 D34 -0.00931 -0.00040 0.00000 -0.02938 -0.02928 -0.03858 D35 2.05817 0.00015 0.00000 0.01695 0.01693 2.07510 D36 -2.16185 0.00041 0.00000 0.03836 0.03820 -2.12364 D37 -0.23642 0.00049 0.00000 0.05125 0.05115 -0.18528 D38 -1.01353 -0.00003 0.00000 -0.00885 -0.00881 -1.02235 D39 1.91356 -0.00053 0.00000 -0.02473 -0.02475 1.88880 D40 0.93404 -0.00027 0.00000 0.00662 0.00668 0.94072 D41 3.03473 0.00033 0.00000 0.02981 0.02990 3.06463 D42 -1.23210 0.00013 0.00000 0.02914 0.02927 -1.20284 D43 -1.18053 -0.00001 0.00000 0.02128 0.02124 -1.15929 D44 0.92017 0.00059 0.00000 0.04447 0.04446 0.96462 D45 2.93652 0.00039 0.00000 0.04380 0.04382 2.98034 D46 3.11476 -0.00013 0.00000 0.01432 0.01434 3.12910 D47 -1.06773 0.00047 0.00000 0.03751 0.03756 -1.03017 D48 0.94862 0.00027 0.00000 0.03685 0.03693 0.98555 D49 1.34639 -0.00038 0.00000 -0.01289 -0.01292 1.33347 D50 -0.84347 -0.00025 0.00000 -0.01201 -0.01212 -0.85559 D51 1.30571 -0.00023 0.00000 -0.01346 -0.01345 1.29225 D52 -0.81705 -0.00045 0.00000 -0.02463 -0.02457 -0.84163 D53 -2.83244 -0.00031 0.00000 -0.01493 -0.01497 -2.84741 D54 -0.07860 0.00044 0.00000 0.00483 0.00477 -0.07383 D55 1.71885 0.00084 0.00000 0.01257 0.01253 1.73137 D56 -1.85578 -0.00017 0.00000 -0.01398 -0.01402 -1.86980 Item Value Threshold Converged? Maximum Force 0.002172 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.062399 0.001800 NO RMS Displacement 0.015231 0.001200 NO Predicted change in Energy=-5.392223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114190 0.014219 0.094739 2 6 0 -0.029405 -0.201231 1.438549 3 6 0 1.074587 -0.217220 2.295139 4 6 0 2.345464 -0.023897 1.822891 5 6 0 2.222375 1.943491 0.852280 6 6 0 1.097916 2.005118 0.063284 7 1 0 -1.011720 -0.147104 1.870509 8 1 0 0.899900 -0.160625 3.353763 9 1 0 0.991180 -0.316963 -0.421587 10 1 0 -0.751547 0.148655 -0.526983 11 1 0 3.161355 0.100318 2.510976 12 1 0 2.629905 -0.381909 0.854818 13 1 0 3.184666 1.804889 0.395681 14 1 0 2.241978 2.426722 1.807195 15 1 0 1.186855 1.938878 -1.004269 16 1 0 0.224202 2.510118 0.422144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368526 0.000000 3 C 2.411988 1.397426 0.000000 4 C 2.822506 2.412295 1.369496 0.000000 5 C 2.956416 3.164498 2.840410 2.197236 0.000000 6 C 2.220897 2.833758 3.149684 2.961333 1.375034 7 H 2.108805 1.074459 2.130235 3.359781 3.983308 8 H 3.356955 2.129155 1.074432 2.109957 3.526139 9 H 1.070227 2.124875 2.719836 2.637736 2.871973 10 H 1.074296 2.123023 3.381273 3.891421 3.737380 11 H 3.889836 3.379641 2.121795 1.074509 2.651460 12 H 2.657716 2.728610 2.126184 1.070628 2.360841 13 H 3.567196 3.929674 3.485584 2.466910 1.074103 14 H 3.644195 3.493024 2.931095 2.452853 1.070401 15 H 2.462263 3.467955 3.943027 3.631486 2.125817 16 H 2.519684 2.906683 3.416085 3.589300 2.121032 6 7 8 9 10 6 C 0.000000 7 H 3.514070 0.000000 8 H 3.944225 2.419611 0.000000 9 H 2.374564 3.048634 3.779689 0.000000 10 H 2.686147 2.429637 4.228845 1.806933 0.000000 11 H 3.725216 4.229180 2.427459 3.672017 4.954022 12 H 2.944726 3.787900 3.047394 2.078183 3.691217 13 H 2.122523 4.857474 4.222991 3.159362 4.369004 14 H 2.127875 4.149113 3.299608 3.749637 4.427095 15 H 1.073297 4.177248 4.845896 2.338082 2.681436 16 H 1.071066 3.268959 4.022913 3.048365 2.725700 11 12 13 14 15 11 H 0.000000 12 H 1.804949 0.000000 13 H 2.716722 2.302314 0.000000 14 H 2.598599 2.990972 1.807681 0.000000 15 H 4.431242 3.305246 2.443167 3.042303 0.000000 16 H 4.335576 3.786612 3.043419 2.448824 1.813194 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454327 -1.399861 0.502185 2 6 0 -1.317672 -0.677204 -0.275803 3 6 0 -1.286806 0.719779 -0.292665 4 6 0 -0.395006 1.421878 0.473670 5 6 0 1.551343 0.655811 -0.199169 6 6 0 1.515773 -0.717290 -0.262793 7 1 0 -1.879713 -1.186023 -1.037166 8 1 0 -1.815216 1.232429 -1.075211 9 1 0 -0.111557 -1.015857 1.440501 10 1 0 -0.407016 -2.468969 0.407945 11 1 0 -0.292024 2.483275 0.341767 12 1 0 -0.100258 1.062295 1.438070 13 1 0 2.050934 1.136756 0.621075 14 1 0 1.484334 1.241998 -1.092284 15 1 0 2.005991 -1.302564 0.491599 16 1 0 1.384695 -1.202020 -1.208858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4618425 3.6091381 2.3458428 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4926390822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.602957669 A.U. after 11 cycles Convg = 0.8929D-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 0.000028904 0.000051497 -0.000211521 2 6 0.000926692 0.000294111 0.000678765 3 6 -0.000765281 0.001394361 -0.000925467 4 6 0.000716417 -0.002297441 0.000126161 5 6 0.000384023 0.001562557 -0.000369472 6 6 0.000910809 -0.000003250 0.001392289 7 1 0.000216431 0.000068977 0.000348962 8 1 -0.000311056 -0.000065123 -0.000048166 9 1 -0.000437979 -0.000742804 -0.000512822 10 1 0.000002173 -0.000063244 0.000203886 11 1 -0.000148386 -0.000449551 0.000003553 12 1 -0.000049786 -0.000595750 0.000076597 13 1 -0.000136476 0.000543128 -0.000149281 14 1 -0.000947587 0.000703378 -0.000031288 15 1 0.000036113 0.000173108 -0.000026335 16 1 -0.000425010 -0.000573954 -0.000555859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002297441 RMS 0.000655718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001313553 RMS 0.000310680 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.04241 0.01417 0.01779 0.01897 0.02035 Eigenvalues --- 0.02305 0.03325 0.04295 0.04375 0.04856 Eigenvalues --- 0.05051 0.05777 0.05842 0.06206 0.06944 Eigenvalues --- 0.07225 0.07647 0.08279 0.08877 0.09021 Eigenvalues --- 0.09497 0.10114 0.10655 0.14920 0.15483 Eigenvalues --- 0.16203 0.16980 0.18649 0.30898 0.32636 Eigenvalues --- 0.34234 0.35356 0.36015 0.36018 0.36247 Eigenvalues --- 0.36273 0.37082 0.37221 0.37229 0.37232 Eigenvalues --- 0.39019 0.459211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06391 0.00278 -0.00615 0.01498 -0.00087 R6 R7 R8 R9 R10 1 -0.07691 0.00087 0.35813 -0.00878 -0.00798 R11 R12 R13 R14 R15 1 0.12329 -0.11009 0.06826 -0.00590 -0.00800 R16 R17 R18 R19 A1 1 0.13493 -0.00433 -0.00639 0.36524 0.04088 A2 A3 A4 A5 A6 1 0.01254 0.01155 0.03088 0.03488 -0.05902 A7 A8 A9 A10 A11 1 0.02924 -0.05303 0.03192 -0.04504 0.01565 A12 A13 A14 A15 A16 1 0.03839 -0.01710 0.01110 0.01632 0.00600 A17 A18 A19 A20 A21 1 -0.15213 -0.00183 -0.05029 0.04670 0.04423 A22 A23 A24 A25 A26 1 0.00062 -0.06402 -0.12935 0.02507 -0.03811 A27 A28 A29 A30 A31 1 0.02455 0.04657 -0.02811 -0.08693 -0.00307 A32 A33 A34 A35 A36 1 0.12136 -0.07811 -0.10219 0.02304 -0.13231 A37 A38 A39 A40 D1 1 -0.10783 -0.01748 -0.07231 -0.07378 -0.20912 D2 D3 D4 D5 D6 1 -0.18309 -0.02855 -0.00252 0.15030 -0.02083 D7 D8 D9 D10 D11 1 -0.01063 0.03228 -0.04852 -0.00561 0.02977 D12 D13 D14 D15 D16 1 0.01875 0.20477 0.02027 -0.00203 -0.01305 D17 D18 D19 D20 D21 1 0.17297 -0.01153 0.09303 0.06731 0.09059 D22 D23 D24 D25 D26 1 0.06487 -0.07368 -0.01891 -0.19015 -0.07004 D27 D28 D29 D30 D31 1 -0.01527 -0.18652 -0.11572 -0.06095 -0.23219 D32 D33 D34 D35 D36 1 0.06367 0.11844 -0.05280 0.06049 0.09600 D37 D38 D39 D40 D41 1 0.08441 -0.05034 -0.02430 0.10199 0.09694 D42 D43 D44 D45 D46 1 0.08785 0.08007 0.07501 0.06593 0.09101 D47 D48 D49 D50 D51 1 0.08596 0.07688 0.04633 0.04389 0.10169 D52 D53 D54 D55 D56 1 0.07597 0.05499 -0.10884 -0.15088 0.02851 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03542 -0.06391 0.00056 -0.04241 2 R2 -0.01517 0.00278 -0.00058 0.01417 3 R3 -0.00929 -0.00615 -0.00006 0.01779 4 R4 -0.05562 0.01498 -0.00005 0.01897 5 R5 -0.01214 -0.00087 -0.00039 0.02035 6 R6 0.03886 -0.07691 0.00045 0.02305 7 R7 -0.01216 0.00087 0.00025 0.03325 8 R8 0.00808 0.35813 0.00001 0.04295 9 R9 -0.00914 -0.00878 -0.00014 0.04375 10 R10 -0.01103 -0.00798 0.00028 0.04856 11 R11 0.26127 0.12329 0.00017 0.05051 12 R12 0.02156 -0.11009 0.00005 0.05777 13 R13 0.30162 0.06826 0.00032 0.05842 14 R14 0.00291 -0.00590 0.00088 0.06206 15 R15 0.00063 -0.00800 0.00041 0.06944 16 R16 0.22201 0.13493 -0.00030 0.07225 17 R17 0.00234 -0.00433 -0.00021 0.07647 18 R18 0.00076 -0.00639 -0.00067 0.08279 19 R19 -0.06573 0.36524 -0.00068 0.08877 20 A1 -0.06061 0.04088 -0.00062 0.09021 21 A2 -0.00937 0.01254 -0.00010 0.09497 22 A3 -0.00195 0.01155 -0.00012 0.10114 23 A4 -0.04656 0.03088 -0.00085 0.10655 24 A5 0.00499 0.03488 -0.00107 0.14920 25 A6 0.02495 -0.05902 -0.00150 0.15483 26 A7 -0.04408 0.02924 0.00062 0.16203 27 A8 0.02216 -0.05303 -0.00049 0.16980 28 A9 0.00354 0.03192 0.00081 0.18649 29 A10 0.10256 -0.04504 -0.00011 0.30898 30 A11 -0.01372 0.01565 -0.00016 0.32636 31 A12 -0.05461 0.03839 0.00000 0.34234 32 A13 0.11162 -0.01710 0.00002 0.35356 33 A14 -0.08117 0.01110 0.00003 0.36015 34 A15 -0.00936 0.01632 -0.00002 0.36018 35 A16 -0.06783 0.00600 0.00000 0.36247 36 A17 0.13019 -0.15213 -0.00015 0.36273 37 A18 -0.04002 -0.00183 -0.00012 0.37082 38 A19 0.07771 -0.05029 -0.00012 0.37221 39 A20 -0.03684 0.04670 -0.00008 0.37229 40 A21 -0.00791 0.04423 -0.00006 0.37232 41 A22 -0.01192 0.00062 -0.00031 0.39019 42 A23 0.10788 -0.06402 -0.00135 0.45921 43 A24 0.10892 -0.12935 0.000001000.00000 44 A25 -0.05920 0.02507 0.000001000.00000 45 A26 -0.01203 -0.03811 0.000001000.00000 46 A27 -0.02429 0.02455 0.000001000.00000 47 A28 0.01046 0.04657 0.000001000.00000 48 A29 0.07624 -0.02811 0.000001000.00000 49 A30 0.11083 -0.08693 0.000001000.00000 50 A31 -0.06765 -0.00307 0.000001000.00000 51 A32 -0.13047 0.12136 0.000001000.00000 52 A33 0.11695 -0.07811 0.000001000.00000 53 A34 0.15200 -0.10219 0.000001000.00000 54 A35 -0.09554 0.02304 0.000001000.00000 55 A36 0.15912 -0.13231 0.000001000.00000 56 A37 0.14003 -0.10783 0.000001000.00000 57 A38 -0.01487 -0.01748 0.000001000.00000 58 A39 0.06286 -0.07231 0.000001000.00000 59 A40 0.13602 -0.07378 0.000001000.00000 60 D1 0.25906 -0.20912 0.000001000.00000 61 D2 0.17914 -0.18309 0.000001000.00000 62 D3 0.06170 -0.02855 0.000001000.00000 63 D4 -0.01822 -0.00252 0.000001000.00000 64 D5 -0.22445 0.15030 0.000001000.00000 65 D6 -0.03639 -0.02083 0.000001000.00000 66 D7 0.00234 -0.01063 0.000001000.00000 67 D8 -0.08473 0.03228 0.000001000.00000 68 D9 0.08445 -0.04852 0.000001000.00000 69 D10 -0.00262 -0.00561 0.000001000.00000 70 D11 -0.03231 0.02977 0.000001000.00000 71 D12 -0.06660 0.01875 0.000001000.00000 72 D13 -0.26983 0.20477 0.000001000.00000 73 D14 -0.05100 0.02027 0.000001000.00000 74 D15 0.05279 -0.00203 0.000001000.00000 75 D16 0.01850 -0.01305 0.000001000.00000 76 D17 -0.18473 0.17297 0.000001000.00000 77 D18 0.03410 -0.01153 0.000001000.00000 78 D19 -0.01333 0.09303 0.000001000.00000 79 D20 -0.02877 0.06731 0.000001000.00000 80 D21 -0.00727 0.09059 0.000001000.00000 81 D22 -0.02271 0.06487 0.000001000.00000 82 D23 0.04354 -0.07368 0.000001000.00000 83 D24 -0.03836 -0.01891 0.000001000.00000 84 D25 0.18449 -0.19015 0.000001000.00000 85 D26 0.00648 -0.07004 0.000001000.00000 86 D27 -0.07542 -0.01527 0.000001000.00000 87 D28 0.14743 -0.18652 0.000001000.00000 88 D29 0.11038 -0.11572 0.000001000.00000 89 D30 0.02848 -0.06095 0.000001000.00000 90 D31 0.25133 -0.23219 0.000001000.00000 91 D32 -0.10014 0.06367 0.000001000.00000 92 D33 -0.18205 0.11844 0.000001000.00000 93 D34 0.04080 -0.05280 0.000001000.00000 94 D35 0.01141 0.06049 0.000001000.00000 95 D36 -0.01266 0.09600 0.000001000.00000 96 D37 -0.05994 0.08441 0.000001000.00000 97 D38 0.02238 -0.05034 0.000001000.00000 98 D39 -0.05754 -0.02430 0.000001000.00000 99 D40 -0.00976 0.10199 0.000001000.00000 100 D41 -0.01450 0.09694 0.000001000.00000 101 D42 -0.07547 0.08785 0.000001000.00000 102 D43 0.02264 0.08007 0.000001000.00000 103 D44 0.01790 0.07501 0.000001000.00000 104 D45 -0.04307 0.06593 0.000001000.00000 105 D46 -0.00881 0.09101 0.000001000.00000 106 D47 -0.01355 0.08596 0.000001000.00000 107 D48 -0.07452 0.07688 0.000001000.00000 108 D49 0.02488 0.04633 0.000001000.00000 109 D50 0.03093 0.04389 0.000001000.00000 110 D51 -0.03058 0.10169 0.000001000.00000 111 D52 -0.04602 0.07597 0.000001000.00000 112 D53 0.00762 0.05499 0.000001000.00000 113 D54 0.01896 -0.10884 0.000001000.00000 114 D55 0.08579 -0.15088 0.000001000.00000 115 D56 -0.12473 0.02851 0.000001000.00000 RFO step: Lambda0=7.400659896D-06 Lambda=-1.19165083D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00535898 RMS(Int)= 0.00002254 Iteration 2 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000790 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58614 -0.00001 0.00000 0.00144 0.00144 2.58758 R2 2.02244 0.00008 0.00000 0.00049 0.00050 2.02293 R3 2.03013 -0.00013 0.00000 -0.00025 -0.00025 2.02988 R4 2.64075 -0.00131 0.00000 -0.00219 -0.00219 2.63856 R5 2.03043 -0.00005 0.00000 -0.00013 -0.00013 2.03030 R6 2.58797 -0.00005 0.00000 0.00089 0.00089 2.58886 R7 2.03038 0.00000 0.00000 0.00003 0.00003 2.03041 R8 4.15217 0.00060 0.00000 0.00614 0.00613 4.15831 R9 2.03053 -0.00016 0.00000 -0.00023 -0.00023 2.03029 R10 2.02319 -0.00011 0.00000 0.00031 0.00031 2.02350 R11 4.63522 0.00083 0.00000 0.02062 0.02062 4.65584 R12 2.59844 -0.00051 0.00000 0.00132 0.00132 2.59976 R13 4.46134 0.00087 0.00000 0.02068 0.02068 4.48202 R14 2.02976 -0.00013 0.00000 -0.00011 -0.00011 2.02965 R15 2.02277 -0.00010 0.00000 0.00068 0.00068 2.02345 R16 4.48728 0.00055 0.00000 0.01230 0.01229 4.49957 R17 2.02824 0.00002 0.00000 0.00004 0.00004 2.02828 R18 2.02402 -0.00011 0.00000 0.00000 0.00000 2.02403 R19 4.19689 -0.00040 0.00000 -0.00676 -0.00676 4.19013 A1 2.10714 0.00003 0.00000 -0.00221 -0.00221 2.10493 A2 2.09835 0.00014 0.00000 0.00058 0.00058 2.09893 A3 2.00411 -0.00011 0.00000 -0.00027 -0.00028 2.00383 A4 2.11860 0.00015 0.00000 -0.00103 -0.00105 2.11755 A5 2.07460 0.00033 0.00000 0.00184 0.00184 2.07645 A6 2.06736 -0.00046 0.00000 -0.00121 -0.00120 2.06617 A7 2.11781 0.00053 0.00000 0.00018 0.00017 2.11798 A8 2.06566 -0.00052 0.00000 -0.00115 -0.00115 2.06451 A9 2.07510 0.00004 0.00000 0.00069 0.00070 2.07581 A10 1.79952 -0.00075 0.00000 -0.00665 -0.00667 1.79286 A11 2.09455 -0.00002 0.00000 -0.00003 -0.00004 2.09451 A12 2.10731 0.00016 0.00000 -0.00004 -0.00003 2.10728 A13 1.67508 -0.00079 0.00000 -0.01034 -0.01033 1.66474 A14 1.79457 0.00034 0.00000 -0.00030 -0.00031 1.79426 A15 1.99979 -0.00002 0.00000 -0.00004 -0.00004 1.99975 A16 1.49135 0.00045 0.00000 0.00391 0.00391 1.49526 A17 1.91720 0.00011 0.00000 0.00743 0.00741 1.92461 A18 1.91709 -0.00031 0.00000 -0.00351 -0.00352 1.91357 A19 1.59285 0.00027 0.00000 0.00421 0.00421 1.59707 A20 1.75781 -0.00018 0.00000 -0.00557 -0.00557 1.75224 A21 2.08806 0.00002 0.00000 0.00104 0.00104 2.08909 A22 2.10208 -0.00028 0.00000 -0.00502 -0.00503 2.09705 A23 1.28565 0.00030 0.00000 0.00857 0.00858 1.29423 A24 2.02701 0.00010 0.00000 0.00778 0.00776 2.03477 A25 2.00543 0.00023 0.00000 0.00036 0.00033 2.00576 A26 1.68112 0.00050 0.00000 0.00300 0.00300 1.68412 A27 2.09463 -0.00001 0.00000 0.00158 0.00157 2.09619 A28 2.08974 0.00018 0.00000 -0.00134 -0.00134 2.08840 A29 1.30806 -0.00005 0.00000 0.00547 0.00547 1.31353 A30 2.08612 -0.00055 0.00000 -0.00369 -0.00370 2.08242 A31 2.01524 -0.00016 0.00000 -0.00196 -0.00195 2.01328 A32 1.19793 -0.00044 0.00000 -0.00883 -0.00883 1.18910 A33 1.77370 -0.00064 0.00000 -0.00330 -0.00330 1.77039 A34 1.47827 0.00046 0.00000 0.00964 0.00965 1.48792 A35 1.80964 0.00006 0.00000 -0.00128 -0.00128 1.80836 A36 1.48556 0.00020 0.00000 0.00804 0.00805 1.49361 A37 1.57991 0.00019 0.00000 0.00817 0.00818 1.58809 A38 1.89011 0.00047 0.00000 0.00278 0.00277 1.89288 A39 1.56626 -0.00003 0.00000 0.00398 0.00397 1.57024 A40 1.62742 -0.00051 0.00000 -0.00306 -0.00305 1.62437 D1 0.56101 -0.00011 0.00000 0.00438 0.00438 0.56539 D2 -2.81102 -0.00005 0.00000 0.00223 0.00222 -2.80880 D3 -3.00401 0.00003 0.00000 -0.00087 -0.00087 -3.00487 D4 -0.09285 0.00009 0.00000 -0.00303 -0.00303 -0.09588 D5 -1.75206 0.00047 0.00000 -0.00179 -0.00178 -1.75384 D6 1.79144 0.00028 0.00000 0.00296 0.00297 1.79441 D7 -0.00527 0.00004 0.00000 -0.00071 -0.00071 -0.00598 D8 2.89712 0.00028 0.00000 -0.00194 -0.00194 2.89517 D9 -2.91735 -0.00012 0.00000 0.00105 0.00105 -2.91630 D10 -0.01496 0.00012 0.00000 -0.00018 -0.00019 -0.01515 D11 1.00888 0.00026 0.00000 0.00606 0.00605 1.01493 D12 2.98854 0.00014 0.00000 0.00080 0.00080 2.98933 D13 -0.59868 0.00044 0.00000 0.00051 0.00050 -0.59818 D14 1.44945 0.00008 0.00000 0.00221 0.00221 1.45166 D15 -1.89225 0.00010 0.00000 0.00754 0.00754 -1.88471 D16 0.08741 -0.00002 0.00000 0.00228 0.00228 0.08969 D17 2.78338 0.00028 0.00000 0.00199 0.00199 2.78537 D18 -1.45168 -0.00009 0.00000 0.00370 0.00370 -1.44798 D19 -0.81005 -0.00005 0.00000 -0.00913 -0.00911 -0.81916 D20 -2.94393 -0.00011 0.00000 -0.01122 -0.01120 -2.95513 D21 -2.99911 0.00016 0.00000 -0.00599 -0.00599 -3.00509 D22 1.15020 0.00010 0.00000 -0.00809 -0.00808 1.14212 D23 -0.50048 0.00010 0.00000 0.00627 0.00628 -0.49421 D24 -1.83119 -0.00013 0.00000 -0.00171 -0.00171 -1.83290 D25 1.75739 -0.00010 0.00000 0.00312 0.00312 1.76051 D26 -0.04250 -0.00002 0.00000 0.00280 0.00281 -0.03969 D27 -1.37320 -0.00024 0.00000 -0.00518 -0.00518 -1.37838 D28 2.21537 -0.00022 0.00000 -0.00035 -0.00035 2.21503 D29 1.30472 0.00024 0.00000 0.00973 0.00974 1.31445 D30 -0.02598 0.00002 0.00000 0.00175 0.00175 -0.02424 D31 -2.72059 0.00004 0.00000 0.00659 0.00658 -2.71401 D32 -2.29646 0.00021 0.00000 0.00088 0.00089 -2.29557 D33 2.65603 -0.00001 0.00000 -0.00710 -0.00710 2.64892 D34 -0.03858 0.00001 0.00000 -0.00227 -0.00227 -0.04085 D35 2.07510 0.00006 0.00000 0.00090 0.00089 2.07600 D36 -2.12364 -0.00007 0.00000 0.00166 0.00167 -2.12198 D37 -0.18528 -0.00024 0.00000 0.00242 0.00242 -0.18285 D38 -1.02235 -0.00028 0.00000 -0.00458 -0.00458 -1.02693 D39 1.88880 -0.00022 0.00000 -0.00674 -0.00674 1.88206 D40 0.94072 -0.00005 0.00000 -0.00073 -0.00074 0.93998 D41 3.06463 0.00002 0.00000 0.00305 0.00305 3.06768 D42 -1.20284 -0.00015 0.00000 0.00127 0.00126 -1.20157 D43 -1.15929 -0.00015 0.00000 -0.00020 -0.00021 -1.15949 D44 0.96462 -0.00008 0.00000 0.00358 0.00358 0.96821 D45 2.98034 -0.00025 0.00000 0.00179 0.00179 2.98214 D46 3.12910 -0.00014 0.00000 -0.00209 -0.00209 3.12701 D47 -1.03017 -0.00007 0.00000 0.00169 0.00170 -1.02848 D48 0.98555 -0.00025 0.00000 -0.00009 -0.00009 0.98546 D49 1.33347 -0.00035 0.00000 -0.01190 -0.01190 1.32157 D50 -0.85559 -0.00014 0.00000 -0.00877 -0.00878 -0.86437 D51 1.29225 0.00013 0.00000 -0.00765 -0.00765 1.28460 D52 -0.84163 0.00007 0.00000 -0.00974 -0.00974 -0.85137 D53 -2.84741 -0.00017 0.00000 -0.01042 -0.01044 -2.85786 D54 -0.07383 0.00013 0.00000 0.00573 0.00573 -0.06810 D55 1.73137 0.00028 0.00000 0.00919 0.00918 1.74056 D56 -1.86980 0.00025 0.00000 0.00034 0.00034 -1.86947 Item Value Threshold Converged? Maximum Force 0.001314 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.021445 0.001800 NO RMS Displacement 0.005365 0.001200 NO Predicted change in Energy=-5.609086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115894 0.013879 0.093784 2 6 0 -0.028561 -0.197519 1.438919 3 6 0 1.075405 -0.215629 2.293605 4 6 0 2.347120 -0.029557 1.819343 5 6 0 2.220997 1.944737 0.855819 6 6 0 1.097372 2.001927 0.064089 7 1 0 -1.009500 -0.136534 1.872913 8 1 0 0.901025 -0.153523 3.351986 9 1 0 0.990695 -0.326851 -0.420586 10 1 0 -0.748887 0.149574 -0.528772 11 1 0 3.164220 0.092478 2.506189 12 1 0 2.628886 -0.391706 0.851845 13 1 0 3.185840 1.816237 0.401795 14 1 0 2.232323 2.431513 1.809471 15 1 0 1.187527 1.940798 -1.003688 16 1 0 0.221544 2.503638 0.422418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369286 0.000000 3 C 2.410923 1.396266 0.000000 4 C 2.820960 2.411803 1.369966 0.000000 5 C 2.956412 3.160661 2.836687 2.200483 0.000000 6 C 2.217322 2.827622 3.144643 2.961371 1.375733 7 H 2.110554 1.074389 2.128396 3.358752 3.975208 8 H 3.355642 2.127414 1.074446 2.110818 3.517935 9 H 1.070491 2.124469 2.717789 2.635442 2.881486 10 H 1.074167 2.123947 3.380418 3.889858 3.736297 11 H 3.888210 3.378907 2.122091 1.074384 2.654101 12 H 2.655991 2.728441 2.126730 1.070792 2.371783 13 H 3.573226 3.932330 3.487315 2.473834 1.074046 14 H 3.642501 3.487221 2.929199 2.463766 1.070762 15 H 2.462896 3.466640 3.941432 3.632693 2.127402 16 H 2.513576 2.896907 3.409521 3.589784 2.120853 6 7 8 9 10 6 C 0.000000 7 H 3.504821 0.000000 8 H 3.936341 2.416206 0.000000 9 H 2.381070 3.049121 3.777615 0.000000 10 H 2.681673 2.432667 4.227808 1.806885 0.000000 11 H 3.725817 4.227698 2.428567 3.669613 4.952439 12 H 2.948826 3.787552 3.048432 2.075321 3.688962 13 H 2.123729 4.855758 4.219474 3.176129 4.373306 14 H 2.125798 4.136219 3.291521 3.758106 4.422922 15 H 1.073318 4.173376 4.841503 2.349677 2.680247 16 H 1.071069 3.254214 4.013049 3.051870 2.718109 11 12 13 14 15 11 H 0.000000 12 H 1.804957 0.000000 13 H 2.720347 2.321155 0.000000 14 H 2.612457 3.007470 1.808124 0.000000 15 H 4.432024 3.310754 2.446253 3.040767 0.000000 16 H 4.337641 3.789818 3.043024 2.443839 1.812095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451800 -1.399582 0.503997 2 6 0 -1.313063 -0.679079 -0.279613 3 6 0 -1.285271 0.716823 -0.295193 4 6 0 -0.400096 1.420783 0.477927 5 6 0 1.549285 0.659077 -0.201660 6 6 0 1.514257 -0.715005 -0.259214 7 1 0 -1.868229 -1.187433 -1.046215 8 1 0 -1.808885 1.227778 -1.082078 9 1 0 -0.120268 -1.014339 1.446136 10 1 0 -0.400807 -2.468498 0.410979 11 1 0 -0.299326 2.482500 0.347903 12 1 0 -0.110694 1.060959 1.444037 13 1 0 2.054633 1.144832 0.612121 14 1 0 1.482571 1.236918 -1.100648 15 1 0 2.008986 -1.298137 0.493920 16 1 0 1.382140 -1.202684 -1.203620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4580408 3.6137027 2.3505549 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5267167465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603044745 A.U. after 11 cycles Convg = 0.4415D-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 0.000275477 0.000376213 -0.000024219 2 6 0.000758154 0.000193116 0.000548772 3 6 -0.000680198 0.001180607 -0.000620864 4 6 0.000689902 -0.001095159 0.000063983 5 6 0.000237505 0.001175663 -0.000103945 6 6 0.000372194 -0.000492698 0.000997995 7 1 0.000060816 0.000031610 0.000125912 8 1 -0.000105603 -0.000195600 -0.000003126 9 1 -0.000457559 -0.000374970 -0.000577047 10 1 -0.000117025 -0.000053780 0.000211577 11 1 -0.000104597 -0.000452349 0.000081873 12 1 -0.000043736 -0.000233746 0.000024379 13 1 -0.000129691 0.000249194 -0.000172836 14 1 -0.000635023 0.000087187 0.000053885 15 1 0.000225919 0.000002618 -0.000048937 16 1 -0.000346534 -0.000397905 -0.000557401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180607 RMS 0.000459576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000804742 RMS 0.000214111 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 Eigenvalues --- -0.04152 0.01307 0.01789 0.01896 0.01950 Eigenvalues --- 0.02375 0.03327 0.04304 0.04396 0.04840 Eigenvalues --- 0.05049 0.05730 0.05794 0.05988 0.06893 Eigenvalues --- 0.07212 0.07632 0.08130 0.08727 0.08965 Eigenvalues --- 0.09494 0.10069 0.10490 0.14573 0.15243 Eigenvalues --- 0.16171 0.16960 0.18550 0.30862 0.32637 Eigenvalues --- 0.34209 0.35349 0.36015 0.36018 0.36247 Eigenvalues --- 0.36272 0.37069 0.37220 0.37228 0.37231 Eigenvalues --- 0.39014 0.457801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06407 0.00266 -0.00598 0.01989 -0.00087 R6 R7 R8 R9 R10 1 -0.07718 0.00086 0.35946 -0.00835 -0.00747 R11 R12 R13 R14 R15 1 0.13191 -0.10896 0.07543 -0.00534 -0.00741 R16 R17 R18 R19 A1 1 0.14196 -0.00472 -0.00573 0.37122 0.03766 A2 A3 A4 A5 A6 1 0.01421 0.01252 0.02758 0.03507 -0.05651 A7 A8 A9 A10 A11 1 0.02506 -0.05048 0.03228 -0.04055 0.01787 A12 A13 A14 A15 A16 1 0.03573 -0.01402 0.00524 0.01601 0.00190 A17 A18 A19 A20 A21 1 -0.14905 -0.00087 -0.05114 0.04504 0.04713 A22 A23 A24 A25 A26 1 0.00028 -0.06194 -0.12506 0.02192 -0.04369 A27 A28 A29 A30 A31 1 0.02878 0.04135 -0.02307 -0.08264 -0.00170 A32 A33 A34 A35 A36 1 0.12107 -0.07302 -0.10169 0.01992 -0.12967 A37 A38 A39 A40 D1 1 -0.10432 -0.02167 -0.07054 -0.07002 -0.20660 D2 D3 D4 D5 D6 1 -0.18354 -0.02987 -0.00681 0.14352 -0.02409 D7 D8 D9 D10 D11 1 -0.01110 0.02562 -0.04578 -0.00907 0.03070 D12 D13 D14 D15 D16 1 0.01670 0.20059 0.02122 0.00486 -0.00914 D17 D18 D19 D20 D21 1 0.17474 -0.00463 0.08928 0.06047 0.08482 D22 D23 D24 D25 D26 1 0.05601 -0.07098 -0.01888 -0.18954 -0.06805 D27 D28 D29 D30 D31 1 -0.01595 -0.18661 -0.11204 -0.05994 -0.23060 D32 D33 D34 D35 D36 1 0.06103 0.11313 -0.05753 0.06299 0.10357 D37 D38 D39 D40 D41 1 0.09547 -0.05103 -0.02797 0.10298 0.10172 D42 D43 D44 D45 D46 1 0.09411 0.08505 0.08378 0.07617 0.09500 D47 D48 D49 D50 D51 1 0.09373 0.08612 0.04400 0.03953 0.09610 D52 D53 D54 D55 D56 1 0.06730 0.05082 -0.10763 -0.14869 0.02438 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03567 -0.06407 0.00003 -0.04152 2 R2 -0.01466 0.00266 -0.00083 0.01307 3 R3 -0.00926 -0.00598 -0.00008 0.01789 4 R4 -0.05570 0.01989 -0.00008 0.01896 5 R5 -0.01203 -0.00087 -0.00032 0.01950 6 R6 0.03913 -0.07718 0.00037 0.02375 7 R7 -0.01199 0.00086 0.00014 0.03327 8 R8 0.00909 0.35946 0.00001 0.04304 9 R9 -0.00911 -0.00835 -0.00016 0.04396 10 R10 -0.01062 -0.00747 0.00023 0.04840 11 R11 0.26448 0.13191 0.00017 0.05049 12 R12 0.02203 -0.10896 0.00049 0.05730 13 R13 0.30443 0.07543 -0.00019 0.05794 14 R14 0.00282 -0.00534 0.00047 0.05988 15 R15 0.00110 -0.00741 0.00028 0.06893 16 R16 0.22293 0.14196 -0.00020 0.07212 17 R17 0.00232 -0.00472 0.00021 0.07632 18 R18 0.00075 -0.00573 -0.00050 0.08130 19 R19 -0.06852 0.37122 0.00048 0.08727 20 A1 -0.06163 0.03766 -0.00021 0.08965 21 A2 -0.00932 0.01421 -0.00002 0.09494 22 A3 -0.00192 0.01252 -0.00014 0.10069 23 A4 -0.04631 0.02758 -0.00069 0.10490 24 A5 0.00550 0.03507 -0.00107 0.14573 25 A6 0.02416 -0.05651 -0.00053 0.15243 26 A7 -0.04312 0.02506 0.00036 0.16171 27 A8 0.02124 -0.05048 -0.00041 0.16960 28 A9 0.00361 0.03228 0.00044 0.18550 29 A10 0.09862 -0.04055 -0.00007 0.30862 30 A11 -0.01388 0.01787 -0.00008 0.32637 31 A12 -0.05394 0.03573 0.00000 0.34209 32 A13 0.10629 -0.01402 0.00001 0.35349 33 A14 -0.08005 0.00524 0.00001 0.36015 34 A15 -0.00917 0.01601 0.00001 0.36018 35 A16 -0.06525 0.00190 0.00002 0.36247 36 A17 0.13166 -0.14905 -0.00005 0.36272 37 A18 -0.04077 -0.00087 -0.00011 0.37069 38 A19 0.07862 -0.05114 -0.00005 0.37220 39 A20 -0.03827 0.04504 0.00008 0.37228 40 A21 -0.00781 0.04713 -0.00005 0.37231 41 A22 -0.01376 0.00028 -0.00010 0.39014 42 A23 0.10985 -0.06194 -0.00074 0.45780 43 A24 0.11061 -0.12506 0.000001000.00000 44 A25 -0.05957 0.02192 0.000001000.00000 45 A26 -0.00984 -0.04369 0.000001000.00000 46 A27 -0.02430 0.02878 0.000001000.00000 47 A28 0.01020 0.04135 0.000001000.00000 48 A29 0.07668 -0.02307 0.000001000.00000 49 A30 0.10816 -0.08264 0.000001000.00000 50 A31 -0.06805 -0.00170 0.000001000.00000 51 A32 -0.13225 0.12107 0.000001000.00000 52 A33 0.11442 -0.07302 0.000001000.00000 53 A34 0.15428 -0.10169 0.000001000.00000 54 A35 -0.09475 0.01992 0.000001000.00000 55 A36 0.16046 -0.12967 0.000001000.00000 56 A37 0.14156 -0.10432 0.000001000.00000 57 A38 -0.01335 -0.02167 0.000001000.00000 58 A39 0.06334 -0.07054 0.000001000.00000 59 A40 0.13385 -0.07002 0.000001000.00000 60 D1 0.25801 -0.20660 0.000001000.00000 61 D2 0.17857 -0.18354 0.000001000.00000 62 D3 0.06095 -0.02987 0.000001000.00000 63 D4 -0.01848 -0.00681 0.000001000.00000 64 D5 -0.22185 0.14352 0.000001000.00000 65 D6 -0.03421 -0.02409 0.000001000.00000 66 D7 0.00201 -0.01110 0.000001000.00000 67 D8 -0.08399 0.02562 0.000001000.00000 68 D9 0.08333 -0.04578 0.000001000.00000 69 D10 -0.00267 -0.00907 0.000001000.00000 70 D11 -0.02977 0.03070 0.000001000.00000 71 D12 -0.06565 0.01670 0.000001000.00000 72 D13 -0.26686 0.20059 0.000001000.00000 73 D14 -0.05019 0.02122 0.000001000.00000 74 D15 0.05446 0.00486 0.000001000.00000 75 D16 0.01858 -0.00914 0.000001000.00000 76 D17 -0.18262 0.17474 0.000001000.00000 77 D18 0.03405 -0.00463 0.000001000.00000 78 D19 -0.01692 0.08928 0.000001000.00000 79 D20 -0.03243 0.06047 0.000001000.00000 80 D21 -0.00964 0.08482 0.000001000.00000 81 D22 -0.02515 0.05601 0.000001000.00000 82 D23 0.04588 -0.07098 0.000001000.00000 83 D24 -0.03766 -0.01888 0.000001000.00000 84 D25 0.18489 -0.18954 0.000001000.00000 85 D26 0.00798 -0.06805 0.000001000.00000 86 D27 -0.07557 -0.01595 0.000001000.00000 87 D28 0.14699 -0.18661 0.000001000.00000 88 D29 0.11333 -0.11204 0.000001000.00000 89 D30 0.02978 -0.05994 0.000001000.00000 90 D31 0.25234 -0.23060 0.000001000.00000 91 D32 -0.09798 0.06103 0.000001000.00000 92 D33 -0.18152 0.11313 0.000001000.00000 93 D34 0.04103 -0.05753 0.000001000.00000 94 D35 0.01075 0.06299 0.000001000.00000 95 D36 -0.01341 0.10357 0.000001000.00000 96 D37 -0.06029 0.09547 0.000001000.00000 97 D38 0.02078 -0.05103 0.000001000.00000 98 D39 -0.05866 -0.02797 0.000001000.00000 99 D40 -0.01044 0.10298 0.000001000.00000 100 D41 -0.01443 0.10172 0.000001000.00000 101 D42 -0.07554 0.09411 0.000001000.00000 102 D43 0.02128 0.08505 0.000001000.00000 103 D44 0.01729 0.08378 0.000001000.00000 104 D45 -0.04382 0.07617 0.000001000.00000 105 D46 -0.01018 0.09500 0.000001000.00000 106 D47 -0.01418 0.09373 0.000001000.00000 107 D48 -0.07528 0.08612 0.000001000.00000 108 D49 0.01949 0.04400 0.000001000.00000 109 D50 0.02676 0.03953 0.000001000.00000 110 D51 -0.03324 0.09610 0.000001000.00000 111 D52 -0.04875 0.06730 0.000001000.00000 112 D53 0.00316 0.05082 0.000001000.00000 113 D54 0.02119 -0.10763 0.000001000.00000 114 D55 0.08864 -0.14869 0.000001000.00000 115 D56 -0.12267 0.02438 0.000001000.00000 RFO step: Lambda0=2.034082707D-08 Lambda=-1.02214810D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00729981 RMS(Int)= 0.00003686 Iteration 2 RMS(Cart)= 0.00004325 RMS(Int)= 0.00001195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58758 0.00002 0.00000 0.00112 0.00112 2.58869 R2 2.02293 0.00006 0.00000 0.00067 0.00069 2.02362 R3 2.02988 -0.00004 0.00000 -0.00016 -0.00016 2.02972 R4 2.63856 -0.00080 0.00000 -0.00337 -0.00337 2.63519 R5 2.03030 0.00000 0.00000 0.00000 0.00000 2.03030 R6 2.58886 0.00007 0.00000 0.00005 0.00005 2.58891 R7 2.03041 0.00000 0.00000 0.00006 0.00006 2.03047 R8 4.15831 0.00028 0.00000 0.01307 0.01305 4.17136 R9 2.03029 -0.00008 0.00000 -0.00034 -0.00034 2.02995 R10 2.02350 -0.00006 0.00000 0.00014 0.00014 2.02364 R11 4.65584 0.00033 0.00000 0.02261 0.02262 4.67846 R12 2.59976 -0.00024 0.00000 0.00031 0.00031 2.60007 R13 4.48202 0.00043 0.00000 0.02298 0.02299 4.50501 R14 2.02965 -0.00007 0.00000 -0.00029 -0.00029 2.02936 R15 2.02345 -0.00005 0.00000 0.00064 0.00064 2.02409 R16 4.49957 0.00019 0.00000 0.01314 0.01314 4.51271 R17 2.02828 0.00007 0.00000 0.00031 0.00031 2.02858 R18 2.02403 -0.00009 0.00000 -0.00033 -0.00033 2.02370 R19 4.19013 -0.00057 0.00000 -0.00662 -0.00662 4.18351 A1 2.10493 0.00004 0.00000 0.00039 0.00041 2.10534 A2 2.09893 0.00008 0.00000 -0.00086 -0.00086 2.09807 A3 2.00383 -0.00009 0.00000 -0.00068 -0.00070 2.00313 A4 2.11755 0.00014 0.00000 0.00022 0.00019 2.11774 A5 2.07645 0.00008 0.00000 0.00131 0.00132 2.07776 A6 2.06617 -0.00020 0.00000 -0.00186 -0.00185 2.06432 A7 2.11798 0.00036 0.00000 0.00058 0.00055 2.11853 A8 2.06451 -0.00025 0.00000 -0.00110 -0.00109 2.06342 A9 2.07581 -0.00006 0.00000 0.00118 0.00119 2.07700 A10 1.79286 -0.00058 0.00000 -0.01141 -0.01143 1.78142 A11 2.09451 -0.00005 0.00000 -0.00018 -0.00018 2.09433 A12 2.10728 0.00011 0.00000 0.00079 0.00080 2.10808 A13 1.66474 -0.00059 0.00000 -0.01628 -0.01627 1.64847 A14 1.79426 0.00037 0.00000 0.00309 0.00308 1.79734 A15 1.99975 0.00000 0.00000 0.00087 0.00085 2.00059 A16 1.49526 0.00040 0.00000 0.00836 0.00836 1.50362 A17 1.92461 0.00008 0.00000 0.00570 0.00566 1.93027 A18 1.91357 -0.00019 0.00000 -0.00470 -0.00472 1.90885 A19 1.59707 0.00017 0.00000 0.00316 0.00317 1.60024 A20 1.75224 -0.00013 0.00000 -0.00752 -0.00753 1.74471 A21 2.08909 -0.00004 0.00000 0.00103 0.00104 2.09014 A22 2.09705 -0.00012 0.00000 -0.00518 -0.00518 2.09186 A23 1.29423 0.00017 0.00000 0.00845 0.00845 1.30268 A24 2.03477 0.00002 0.00000 0.00562 0.00558 2.04035 A25 2.00576 0.00017 0.00000 0.00265 0.00264 2.00840 A26 1.68412 0.00040 0.00000 0.00509 0.00509 1.68921 A27 2.09619 -0.00006 0.00000 0.00075 0.00074 2.09693 A28 2.08840 0.00015 0.00000 0.00100 0.00100 2.08940 A29 1.31353 -0.00008 0.00000 0.00488 0.00489 1.31841 A30 2.08242 -0.00042 0.00000 -0.00888 -0.00889 2.07354 A31 2.01328 -0.00009 0.00000 -0.00223 -0.00222 2.01106 A32 1.18910 -0.00037 0.00000 -0.00914 -0.00913 1.17997 A33 1.77039 -0.00047 0.00000 -0.00701 -0.00703 1.76337 A34 1.48792 0.00036 0.00000 0.01002 0.01003 1.49795 A35 1.80836 0.00008 0.00000 0.00079 0.00078 1.80914 A36 1.49361 0.00011 0.00000 0.00601 0.00603 1.49964 A37 1.58809 0.00006 0.00000 0.00584 0.00585 1.59394 A38 1.89288 0.00037 0.00000 0.00414 0.00412 1.89700 A39 1.57024 -0.00001 0.00000 0.00434 0.00433 1.57457 A40 1.62437 -0.00041 0.00000 -0.00795 -0.00794 1.61643 D1 0.56539 -0.00005 0.00000 0.00050 0.00050 0.56589 D2 -2.80880 0.00003 0.00000 -0.00145 -0.00145 -2.81025 D3 -3.00487 0.00000 0.00000 -0.00276 -0.00276 -3.00764 D4 -0.09588 0.00008 0.00000 -0.00471 -0.00472 -0.10060 D5 -1.75384 0.00033 0.00000 0.00226 0.00227 -1.75158 D6 1.79441 0.00025 0.00000 0.00542 0.00542 1.79983 D7 -0.00598 0.00005 0.00000 -0.00153 -0.00153 -0.00751 D8 2.89517 0.00025 0.00000 0.00177 0.00177 2.89694 D9 -2.91630 -0.00007 0.00000 0.00000 0.00000 -2.91630 D10 -0.01515 0.00013 0.00000 0.00331 0.00330 -0.01185 D11 1.01493 0.00015 0.00000 0.00927 0.00926 1.02419 D12 2.98933 0.00017 0.00000 0.00479 0.00479 2.99413 D13 -0.59818 0.00034 0.00000 0.00881 0.00881 -0.58937 D14 1.45166 0.00005 0.00000 0.00448 0.00449 1.45615 D15 -1.88471 -0.00003 0.00000 0.00625 0.00624 -1.87847 D16 0.08969 0.00000 0.00000 0.00177 0.00177 0.09147 D17 2.78537 0.00016 0.00000 0.00580 0.00579 2.79116 D18 -1.44798 -0.00013 0.00000 0.00146 0.00147 -1.44651 D19 -0.81916 -0.00005 0.00000 -0.01182 -0.01179 -0.83095 D20 -2.95513 -0.00003 0.00000 -0.01312 -0.01310 -2.96823 D21 -3.00509 0.00009 0.00000 -0.00797 -0.00795 -3.01304 D22 1.14212 0.00011 0.00000 -0.00927 -0.00926 1.13287 D23 -0.49421 0.00006 0.00000 0.00671 0.00672 -0.48748 D24 -1.83290 -0.00008 0.00000 -0.00181 -0.00181 -1.83471 D25 1.76051 -0.00006 0.00000 -0.00003 -0.00003 1.76048 D26 -0.03969 0.00000 0.00000 0.00233 0.00235 -0.03735 D27 -1.37838 -0.00014 0.00000 -0.00620 -0.00619 -1.38457 D28 2.21503 -0.00012 0.00000 -0.00442 -0.00441 2.21062 D29 1.31445 0.00012 0.00000 0.00804 0.00805 1.32250 D30 -0.02424 -0.00002 0.00000 -0.00048 -0.00048 -0.02472 D31 -2.71401 -0.00001 0.00000 0.00130 0.00129 -2.71272 D32 -2.29557 0.00018 0.00000 0.00515 0.00515 -2.29042 D33 2.64892 0.00004 0.00000 -0.00338 -0.00338 2.64554 D34 -0.04085 0.00005 0.00000 -0.00160 -0.00161 -0.04246 D35 2.07600 0.00001 0.00000 -0.00036 -0.00038 2.07562 D36 -2.12198 -0.00014 0.00000 -0.00089 -0.00087 -2.12285 D37 -0.18285 -0.00026 0.00000 -0.00043 -0.00042 -0.18328 D38 -1.02693 -0.00021 0.00000 -0.00724 -0.00724 -1.03417 D39 1.88206 -0.00012 0.00000 -0.00919 -0.00920 1.87287 D40 0.93998 -0.00007 0.00000 -0.00019 -0.00022 0.93976 D41 3.06768 -0.00005 0.00000 0.00318 0.00317 3.07085 D42 -1.20157 -0.00016 0.00000 0.00100 0.00098 -1.20059 D43 -1.15949 -0.00017 0.00000 -0.00230 -0.00230 -1.16179 D44 0.96821 -0.00016 0.00000 0.00107 0.00108 0.96929 D45 2.98214 -0.00026 0.00000 -0.00111 -0.00110 2.98104 D46 3.12701 -0.00016 0.00000 -0.00390 -0.00392 3.12309 D47 -1.02848 -0.00014 0.00000 -0.00053 -0.00053 -1.02901 D48 0.98546 -0.00025 0.00000 -0.00271 -0.00272 0.98274 D49 1.32157 -0.00021 0.00000 -0.01609 -0.01609 1.30548 D50 -0.86437 -0.00006 0.00000 -0.01224 -0.01225 -0.87662 D51 1.28460 0.00005 0.00000 -0.01020 -0.01020 1.27440 D52 -0.85137 0.00008 0.00000 -0.01150 -0.01150 -0.86287 D53 -2.85786 -0.00010 0.00000 -0.01447 -0.01450 -2.87235 D54 -0.06810 0.00012 0.00000 0.00663 0.00663 -0.06147 D55 1.74056 0.00018 0.00000 0.00797 0.00796 1.74852 D56 -1.86947 0.00024 0.00000 0.00507 0.00506 -1.86441 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.032444 0.001800 NO RMS Displacement 0.007314 0.001200 NO Predicted change in Energy=-5.132387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118380 0.012602 0.091986 2 6 0 -0.026103 -0.190545 1.438991 3 6 0 1.077036 -0.211070 2.291776 4 6 0 2.349973 -0.037658 1.815919 5 6 0 2.218850 1.947674 0.859972 6 6 0 1.096635 1.998379 0.065520 7 1 0 -1.005376 -0.119365 1.875193 8 1 0 0.902701 -0.143641 3.349872 9 1 0 0.990372 -0.336931 -0.422003 10 1 0 -0.746746 0.147796 -0.530052 11 1 0 3.168541 0.078381 2.501771 12 1 0 2.627316 -0.400986 0.847506 13 1 0 3.186259 1.829551 0.408964 14 1 0 2.219207 2.434620 1.813987 15 1 0 1.189276 1.943019 -1.002521 16 1 0 0.215580 2.491635 0.422248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369878 0.000000 3 C 2.410005 1.394482 0.000000 4 C 2.820369 2.410641 1.369993 0.000000 5 C 2.957410 3.153896 2.830897 2.207391 0.000000 6 C 2.213819 2.817509 3.136601 2.963141 1.375896 7 H 2.111888 1.074390 2.125651 3.356868 3.962191 8 H 3.354608 2.125169 1.074480 2.111596 3.507912 9 H 1.070854 2.125546 2.718077 2.635598 2.893447 10 H 1.074082 2.123895 3.379005 3.889427 3.737176 11 H 3.887785 3.377510 2.121856 1.074202 2.663020 12 H 2.652664 2.726678 2.127287 1.070864 2.383948 13 H 3.579617 3.932049 3.486823 2.483016 1.073891 14 H 3.639358 3.474699 2.921047 2.475735 1.071103 15 H 2.463995 3.462690 3.937650 3.635093 2.128126 16 H 2.502823 2.878588 3.397330 3.591000 2.121458 6 7 8 9 10 6 C 0.000000 7 H 3.489729 0.000000 8 H 3.925918 2.411645 0.000000 9 H 2.388021 3.050812 3.777842 0.000000 10 H 2.679070 2.433817 4.226041 1.806713 0.000000 11 H 3.730215 4.225315 2.429526 3.669517 4.952397 12 H 2.951515 3.785750 3.049976 2.072521 3.685529 13 H 2.124379 4.849526 4.213913 3.194694 4.379335 14 H 2.123113 4.113943 3.277127 3.767118 4.418253 15 H 1.073479 4.165472 4.835245 2.361088 2.682206 16 H 1.070894 3.227864 3.998474 3.051860 2.706756 11 12 13 14 15 11 H 0.000000 12 H 1.805356 0.000000 13 H 2.728874 2.340947 0.000000 14 H 2.631757 3.023458 1.809803 0.000000 15 H 4.435586 3.314351 2.448082 3.038938 0.000000 16 H 4.343753 3.790062 3.043594 2.440227 1.810809 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445499 -1.400873 0.507228 2 6 0 -1.303292 -0.684454 -0.284921 3 6 0 -1.283619 0.709813 -0.299419 4 6 0 -0.411973 1.419201 0.484087 5 6 0 1.545383 0.666752 -0.205227 6 6 0 1.513962 -0.707878 -0.255178 7 1 0 -1.846970 -1.193881 -1.059010 8 1 0 -1.803975 1.217171 -1.090826 9 1 0 -0.125769 -1.014857 1.453532 10 1 0 -0.389885 -2.469552 0.415111 11 1 0 -0.319799 2.482024 0.358299 12 1 0 -0.124826 1.057661 1.450309 13 1 0 2.054589 1.159257 0.601861 14 1 0 1.473045 1.234986 -1.110289 15 1 0 2.015809 -1.286277 0.497126 16 1 0 1.377995 -1.201898 -1.195535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4502047 3.6216737 2.3574268 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5950026266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603103195 A.U. after 11 cycles Convg = 0.6631D-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 0.000188225 0.000250361 0.000507358 2 6 -0.000144134 -0.000065989 -0.000320093 3 6 0.000286400 0.000438227 0.000101725 4 6 0.000308504 -0.000150296 0.000352409 5 6 -0.000306533 0.001151059 -0.000067323 6 6 0.000254589 -0.000579590 0.000194212 7 1 -0.000106852 -0.000066222 -0.000181882 8 1 0.000164799 -0.000212578 0.000023192 9 1 -0.000509250 -0.000052390 -0.000405939 10 1 -0.000162169 0.000120729 0.000154672 11 1 0.000007556 -0.000273299 0.000092524 12 1 -0.000013999 0.000086725 0.000010533 13 1 -0.000042564 0.000074664 -0.000109262 14 1 -0.000108385 -0.000544048 0.000096745 15 1 0.000328508 -0.000212595 -0.000012247 16 1 -0.000144694 0.000035243 -0.000436625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151059 RMS 0.000298554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000593100 RMS 0.000124314 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 Eigenvalues --- -0.03976 0.01246 0.01787 0.01897 0.01934 Eigenvalues --- 0.02367 0.03182 0.04298 0.04317 0.04724 Eigenvalues --- 0.05052 0.05415 0.05791 0.05905 0.06831 Eigenvalues --- 0.07203 0.07615 0.07966 0.08595 0.08944 Eigenvalues --- 0.09541 0.09987 0.10302 0.14207 0.15200 Eigenvalues --- 0.16151 0.16921 0.18476 0.30848 0.32643 Eigenvalues --- 0.34179 0.35335 0.36015 0.36018 0.36247 Eigenvalues --- 0.36272 0.37056 0.37220 0.37227 0.37231 Eigenvalues --- 0.39007 0.457441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06429 0.00208 -0.00575 0.02538 -0.00089 R6 R7 R8 R9 R10 1 -0.07756 0.00082 0.34877 -0.00772 -0.00724 R11 R12 R13 R14 R15 1 0.11818 -0.10759 0.05946 -0.00473 -0.00744 R16 R17 R18 R19 A1 1 0.13384 -0.00536 -0.00500 0.38125 0.03713 A2 A3 A4 A5 A6 1 0.01448 0.01412 0.02494 0.03470 -0.05341 A7 A8 A9 A10 A11 1 0.01965 -0.04680 0.03315 -0.02953 0.01992 A12 A13 A14 A15 A16 1 0.03305 -0.00266 -0.00186 0.01554 -0.00649 A17 A18 A19 A20 A21 1 -0.15131 0.00346 -0.05519 0.04792 0.04919 A22 A23 A24 A25 A26 1 0.00270 -0.06671 -0.12575 0.01855 -0.05213 A27 A28 A29 A30 A31 1 0.03007 0.03843 -0.02451 -0.07259 0.00062 A32 A33 A34 A35 A36 1 0.12951 -0.06522 -0.11114 0.01862 -0.13353 A37 A38 A39 A40 D1 1 -0.10692 -0.02899 -0.07217 -0.06132 -0.21043 D2 D3 D4 D5 D6 1 -0.18674 -0.03117 -0.00748 0.13996 -0.02980 D7 D8 D9 D10 D11 1 -0.01038 0.02271 -0.04527 -0.01217 0.02729 D12 D13 D14 D15 D16 1 0.01328 0.19594 0.02114 0.00453 -0.00949 D17 D18 D19 D20 D21 1 0.17318 -0.00163 0.09128 0.06075 0.08270 D22 D23 D24 D25 D26 1 0.05217 -0.07342 -0.01513 -0.18771 -0.06785 D27 D28 D29 D30 D31 1 -0.00956 -0.18214 -0.11576 -0.05747 -0.23005 D32 D33 D34 D35 D36 1 0.05716 0.11544 -0.05714 0.06285 0.10605 D37 D38 D39 D40 D41 1 0.09939 -0.04802 -0.02433 0.10397 0.10110 D42 D43 D44 D45 D46 1 0.09636 0.08844 0.08556 0.08083 0.09931 D47 D48 D49 D50 D51 1 0.09644 0.09171 0.04899 0.04041 0.09627 D52 D53 D54 D55 D56 1 0.06574 0.05398 -0.11030 -0.15264 0.02028 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03585 -0.06429 -0.00020 -0.03976 2 R2 -0.01398 0.00208 -0.00021 0.01246 3 R3 -0.00925 -0.00575 0.00002 0.01787 4 R4 -0.05666 0.02538 -0.00002 0.01897 5 R5 -0.01194 -0.00089 -0.00006 0.01934 6 R6 0.03902 -0.07756 -0.00010 0.02367 7 R7 -0.01188 0.00082 0.00029 0.03182 8 R8 0.01318 0.34877 -0.00013 0.04298 9 R9 -0.00916 -0.00772 0.00016 0.04317 10 R10 -0.01045 -0.00724 0.00021 0.04724 11 R11 0.27009 0.11818 0.00037 0.05052 12 R12 0.02229 -0.10759 0.00017 0.05415 13 R13 0.30994 0.05946 -0.00007 0.05791 14 R14 0.00269 -0.00473 0.00010 0.05905 15 R15 0.00152 -0.00744 0.00011 0.06831 16 R16 0.22532 0.13384 0.00009 0.07203 17 R17 0.00240 -0.00536 0.00008 0.07615 18 R18 0.00062 -0.00500 0.00035 0.07966 19 R19 -0.07082 0.38125 -0.00033 0.08595 20 A1 -0.06133 0.03713 -0.00003 0.08944 21 A2 -0.00994 0.01448 0.00045 0.09541 22 A3 -0.00220 0.01412 -0.00014 0.09987 23 A4 -0.04569 0.02494 -0.00037 0.10302 24 A5 0.00578 0.03470 -0.00010 0.14207 25 A6 0.02314 -0.05341 0.00010 0.15200 26 A7 -0.04216 0.01965 0.00030 0.16151 27 A8 0.02057 -0.04680 -0.00019 0.16921 28 A9 0.00397 0.03315 0.00013 0.18476 29 A10 0.09331 -0.02953 0.00008 0.30848 30 A11 -0.01422 0.01992 -0.00014 0.32643 31 A12 -0.05224 0.03305 -0.00025 0.34179 32 A13 0.09944 -0.00266 -0.00007 0.35335 33 A14 -0.07811 -0.00186 -0.00003 0.36015 34 A15 -0.00883 0.01554 0.00000 0.36018 35 A16 -0.06157 -0.00649 0.00002 0.36247 36 A17 0.13306 -0.15131 0.00005 0.36272 37 A18 -0.04205 0.00346 -0.00012 0.37056 38 A19 0.07942 -0.05519 0.00003 0.37220 39 A20 -0.04064 0.04792 0.00005 0.37227 40 A21 -0.00767 0.04919 -0.00002 0.37231 41 A22 -0.01520 0.00270 -0.00015 0.39007 42 A23 0.11218 -0.06671 0.00064 0.45744 43 A24 0.11197 -0.12575 0.000001000.00000 44 A25 -0.05903 0.01855 0.000001000.00000 45 A26 -0.00732 -0.05213 0.000001000.00000 46 A27 -0.02463 0.03007 0.000001000.00000 47 A28 0.01091 0.03843 0.000001000.00000 48 A29 0.07769 -0.02451 0.000001000.00000 49 A30 0.10397 -0.07259 0.000001000.00000 50 A31 -0.06835 0.00062 0.000001000.00000 51 A32 -0.13444 0.12951 0.000001000.00000 52 A33 0.11080 -0.06522 0.000001000.00000 53 A34 0.15713 -0.11114 0.000001000.00000 54 A35 -0.09358 0.01862 0.000001000.00000 55 A36 0.16167 -0.13353 0.000001000.00000 56 A37 0.14273 -0.10692 0.000001000.00000 57 A38 -0.01156 -0.02899 0.000001000.00000 58 A39 0.06430 -0.07217 0.000001000.00000 59 A40 0.13038 -0.06132 0.000001000.00000 60 D1 0.25707 -0.21043 0.000001000.00000 61 D2 0.17748 -0.18674 0.000001000.00000 62 D3 0.05999 -0.03117 0.000001000.00000 63 D4 -0.01960 -0.00748 0.000001000.00000 64 D5 -0.21920 0.13996 0.000001000.00000 65 D6 -0.03141 -0.02980 0.000001000.00000 66 D7 0.00142 -0.01038 0.000001000.00000 67 D8 -0.08257 0.02271 0.000001000.00000 68 D9 0.08258 -0.04527 0.000001000.00000 69 D10 -0.00141 -0.01217 0.000001000.00000 70 D11 -0.02627 0.02729 0.000001000.00000 71 D12 -0.06369 0.01328 0.000001000.00000 72 D13 -0.26237 0.19594 0.000001000.00000 73 D14 -0.04884 0.02114 0.000001000.00000 74 D15 0.05624 0.00453 0.000001000.00000 75 D16 0.01881 -0.00949 0.000001000.00000 76 D17 -0.17986 0.17318 0.000001000.00000 77 D18 0.03366 -0.00163 0.000001000.00000 78 D19 -0.02131 0.09128 0.000001000.00000 79 D20 -0.03665 0.06075 0.000001000.00000 80 D21 -0.01277 0.08270 0.000001000.00000 81 D22 -0.02811 0.05217 0.000001000.00000 82 D23 0.04833 -0.07342 0.000001000.00000 83 D24 -0.03759 -0.01513 0.000001000.00000 84 D25 0.18448 -0.18771 0.000001000.00000 85 D26 0.00920 -0.06785 0.000001000.00000 86 D27 -0.07672 -0.00956 0.000001000.00000 87 D28 0.14535 -0.18214 0.000001000.00000 88 D29 0.11591 -0.11576 0.000001000.00000 89 D30 0.02999 -0.05747 0.000001000.00000 90 D31 0.25206 -0.23005 0.000001000.00000 91 D32 -0.09502 0.05716 0.000001000.00000 92 D33 -0.18095 0.11544 0.000001000.00000 93 D34 0.04112 -0.05714 0.000001000.00000 94 D35 0.01007 0.06285 0.000001000.00000 95 D36 -0.01439 0.10605 0.000001000.00000 96 D37 -0.06111 0.09939 0.000001000.00000 97 D38 0.01821 -0.04802 0.000001000.00000 98 D39 -0.06138 -0.02433 0.000001000.00000 99 D40 -0.01056 0.10397 0.000001000.00000 100 D41 -0.01378 0.10110 0.000001000.00000 101 D42 -0.07551 0.09636 0.000001000.00000 102 D43 0.01985 0.08844 0.000001000.00000 103 D44 0.01662 0.08556 0.000001000.00000 104 D45 -0.04510 0.08083 0.000001000.00000 105 D46 -0.01176 0.09931 0.000001000.00000 106 D47 -0.01498 0.09644 0.000001000.00000 107 D48 -0.07671 0.09171 0.000001000.00000 108 D49 0.01313 0.04899 0.000001000.00000 109 D50 0.02167 0.04041 0.000001000.00000 110 D51 -0.03735 0.09627 0.000001000.00000 111 D52 -0.05269 0.06574 0.000001000.00000 112 D53 -0.00291 0.05398 0.000001000.00000 113 D54 0.02344 -0.11030 0.000001000.00000 114 D55 0.09102 -0.15264 0.000001000.00000 115 D56 -0.11991 0.02028 0.000001000.00000 RFO step: Lambda0=1.042346750D-06 Lambda=-2.13204863D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209721 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000346 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 2.58869 -0.00020 0.00000 -0.00064 -0.00064 2.58806 R2 2.02362 -0.00006 0.00000 -0.00013 -0.00013 2.02349 R3 2.02972 0.00006 0.00000 0.00015 0.00015 2.02987 R4 2.63519 0.00059 0.00000 0.00096 0.00096 2.63615 R5 2.03030 0.00002 0.00000 0.00007 0.00007 2.03037 R6 2.58891 -0.00004 0.00000 -0.00059 -0.00059 2.58832 R7 2.03047 -0.00002 0.00000 -0.00004 -0.00004 2.03043 R8 4.17136 0.00025 0.00000 0.00842 0.00842 4.17979 R9 2.02995 0.00004 0.00000 0.00004 0.00004 2.02999 R10 2.02364 -0.00006 0.00000 -0.00025 -0.00025 2.02339 R11 4.67846 -0.00003 0.00000 0.00390 0.00390 4.68236 R12 2.60007 -0.00008 0.00000 -0.00065 -0.00065 2.59942 R13 4.50501 0.00007 0.00000 0.00483 0.00483 4.50984 R14 2.02936 0.00000 0.00000 -0.00012 -0.00012 2.02925 R15 2.02409 -0.00007 0.00000 -0.00016 -0.00017 2.02393 R16 4.51271 -0.00004 0.00000 0.00315 0.00315 4.51585 R17 2.02858 0.00005 0.00000 0.00017 0.00017 2.02875 R18 2.02370 -0.00001 0.00000 -0.00015 -0.00015 2.02354 R19 4.18351 -0.00019 0.00000 0.00139 0.00139 4.18490 A1 2.10534 0.00002 0.00000 0.00149 0.00149 2.10683 A2 2.09807 0.00001 0.00000 -0.00090 -0.00090 2.09717 A3 2.00313 -0.00004 0.00000 -0.00024 -0.00024 2.00289 A4 2.11774 0.00002 0.00000 0.00081 0.00081 2.11855 A5 2.07776 -0.00019 0.00000 -0.00143 -0.00143 2.07633 A6 2.06432 0.00017 0.00000 0.00045 0.00045 2.06477 A7 2.11853 0.00010 0.00000 0.00086 0.00086 2.11939 A8 2.06342 0.00010 0.00000 0.00061 0.00061 2.06403 A9 2.07700 -0.00019 0.00000 -0.00077 -0.00078 2.07622 A10 1.78142 -0.00017 0.00000 -0.00356 -0.00356 1.77787 A11 2.09433 -0.00002 0.00000 -0.00003 -0.00003 2.09430 A12 2.10808 0.00001 0.00000 0.00035 0.00034 2.10842 A13 1.64847 -0.00013 0.00000 -0.00452 -0.00451 1.64396 A14 1.79734 0.00025 0.00000 0.00279 0.00279 1.80013 A15 2.00059 0.00002 0.00000 0.00069 0.00069 2.00129 A16 1.50362 0.00023 0.00000 0.00390 0.00390 1.50752 A17 1.93027 -0.00008 0.00000 -0.00135 -0.00135 1.92892 A18 1.90885 -0.00002 0.00000 -0.00137 -0.00137 1.90748 A19 1.60024 0.00001 0.00000 -0.00093 -0.00093 1.59931 A20 1.74471 -0.00003 0.00000 -0.00220 -0.00220 1.74251 A21 2.09014 -0.00008 0.00000 -0.00042 -0.00042 2.08972 A22 2.09186 0.00012 0.00000 0.00060 0.00059 2.09245 A23 1.30268 0.00001 0.00000 0.00016 0.00016 1.30284 A24 2.04035 -0.00015 0.00000 -0.00213 -0.00213 2.03822 A25 2.00840 0.00002 0.00000 0.00189 0.00189 2.01029 A26 1.68921 0.00027 0.00000 0.00316 0.00316 1.69237 A27 2.09693 -0.00006 0.00000 -0.00046 -0.00046 2.09647 A28 2.08940 0.00004 0.00000 0.00089 0.00089 2.09029 A29 1.31841 -0.00007 0.00000 -0.00008 -0.00008 1.31833 A30 2.07354 -0.00021 0.00000 -0.00456 -0.00456 2.06898 A31 2.01106 0.00000 0.00000 0.00000 0.00000 2.01106 A32 1.17997 -0.00008 0.00000 -0.00070 -0.00070 1.17926 A33 1.76337 -0.00005 0.00000 -0.00174 -0.00174 1.76163 A34 1.49795 0.00008 0.00000 0.00104 0.00104 1.49900 A35 1.80914 0.00001 0.00000 0.00022 0.00022 1.80936 A36 1.49964 -0.00007 0.00000 -0.00139 -0.00139 1.49825 A37 1.59394 -0.00012 0.00000 -0.00201 -0.00200 1.59194 A38 1.89700 0.00022 0.00000 0.00185 0.00185 1.89885 A39 1.57457 0.00000 0.00000 0.00097 0.00097 1.57554 A40 1.61643 -0.00019 0.00000 -0.00398 -0.00398 1.61245 D1 0.56589 0.00012 0.00000 -0.00047 -0.00047 0.56542 D2 -2.81025 0.00014 0.00000 -0.00127 -0.00127 -2.81152 D3 -3.00764 0.00007 0.00000 0.00041 0.00040 -3.00724 D4 -0.10060 0.00009 0.00000 -0.00039 -0.00039 -0.10099 D5 -1.75158 0.00001 0.00000 0.00136 0.00136 -1.75022 D6 1.79983 0.00005 0.00000 0.00071 0.00071 1.80054 D7 -0.00751 0.00003 0.00000 -0.00078 -0.00078 -0.00829 D8 2.89694 0.00005 0.00000 0.00249 0.00249 2.89944 D9 -2.91630 0.00006 0.00000 0.00026 0.00026 -2.91604 D10 -0.01185 0.00008 0.00000 0.00353 0.00353 -0.00831 D11 1.02419 -0.00009 0.00000 0.00203 0.00203 1.02622 D12 2.99413 0.00009 0.00000 0.00295 0.00295 2.99708 D13 -0.58937 0.00009 0.00000 0.00576 0.00576 -0.58361 D14 1.45615 -0.00010 0.00000 0.00103 0.00104 1.45718 D15 -1.87847 -0.00016 0.00000 -0.00145 -0.00145 -1.87992 D16 0.09147 0.00002 0.00000 -0.00053 -0.00053 0.09094 D17 2.79116 0.00003 0.00000 0.00228 0.00228 2.79344 D18 -1.44651 -0.00017 0.00000 -0.00245 -0.00244 -1.44896 D19 -0.83095 -0.00003 0.00000 -0.00291 -0.00291 -0.83387 D20 -2.96823 0.00006 0.00000 -0.00170 -0.00170 -2.96993 D21 -3.01304 -0.00004 0.00000 -0.00252 -0.00252 -3.01556 D22 1.13287 0.00005 0.00000 -0.00131 -0.00131 1.13156 D23 -0.48748 0.00009 0.00000 0.00205 0.00205 -0.48543 D24 -1.83471 0.00002 0.00000 0.00035 0.00035 -1.83436 D25 1.76048 0.00007 0.00000 -0.00073 -0.00073 1.75975 D26 -0.03735 0.00006 0.00000 0.00080 0.00080 -0.03655 D27 -1.38457 -0.00001 0.00000 -0.00091 -0.00091 -1.38548 D28 2.21062 0.00004 0.00000 -0.00199 -0.00199 2.20863 D29 1.32250 0.00006 0.00000 -0.00024 -0.00024 1.32226 D30 -0.02472 -0.00002 0.00000 -0.00195 -0.00195 -0.02667 D31 -2.71272 0.00003 0.00000 -0.00302 -0.00302 -2.71574 D32 -2.29042 0.00020 0.00000 0.00519 0.00519 -2.28523 D33 2.64554 0.00012 0.00000 0.00349 0.00349 2.64903 D34 -0.04246 0.00018 0.00000 0.00241 0.00241 -0.04005 D35 2.07562 -0.00005 0.00000 -0.00218 -0.00218 2.07344 D36 -2.12285 -0.00017 0.00000 -0.00337 -0.00337 -2.12621 D37 -0.18328 -0.00020 0.00000 -0.00312 -0.00311 -0.18639 D38 -1.03417 0.00005 0.00000 -0.00098 -0.00098 -1.03515 D39 1.87287 0.00007 0.00000 -0.00178 -0.00178 1.87109 D40 0.93976 -0.00013 0.00000 -0.00169 -0.00169 0.93807 D41 3.07085 -0.00015 0.00000 -0.00139 -0.00139 3.06946 D42 -1.20059 -0.00015 0.00000 -0.00144 -0.00144 -1.20203 D43 -1.16179 -0.00016 0.00000 -0.00335 -0.00335 -1.16515 D44 0.96929 -0.00018 0.00000 -0.00305 -0.00305 0.96624 D45 2.98104 -0.00019 0.00000 -0.00310 -0.00310 2.97794 D46 3.12309 -0.00014 0.00000 -0.00335 -0.00335 3.11974 D47 -1.02901 -0.00016 0.00000 -0.00305 -0.00305 -1.03206 D48 0.98274 -0.00016 0.00000 -0.00310 -0.00310 0.97964 D49 1.30548 0.00004 0.00000 -0.00347 -0.00347 1.30201 D50 -0.87662 0.00003 0.00000 -0.00308 -0.00308 -0.87969 D51 1.27440 -0.00005 0.00000 -0.00300 -0.00300 1.27141 D52 -0.86287 0.00004 0.00000 -0.00179 -0.00179 -0.86466 D53 -2.87235 0.00003 0.00000 -0.00356 -0.00356 -2.87591 D54 -0.06147 0.00014 0.00000 0.00257 0.00257 -0.05890 D55 1.74852 0.00010 0.00000 0.00028 0.00028 1.74879 D56 -1.86441 0.00024 0.00000 0.00571 0.00571 -1.85870 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.009595 0.001800 NO RMS Displacement 0.002097 0.001200 NO Predicted change in Energy=-1.014620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117945 0.011890 0.091656 2 6 0 -0.025495 -0.188956 1.438774 3 6 0 1.078133 -0.209737 2.291751 4 6 0 2.351451 -0.039800 1.816555 5 6 0 2.218199 1.950267 0.860443 6 6 0 1.096982 1.998099 0.065001 7 1 0 -1.004788 -0.114834 1.874530 8 1 0 0.904540 -0.142907 3.349986 9 1 0 0.988588 -0.338535 -0.423871 10 1 0 -0.748211 0.147492 -0.528993 11 1 0 3.170125 0.073303 2.502800 12 1 0 2.627650 -0.400814 0.847095 13 1 0 3.185974 1.832777 0.410199 14 1 0 2.215814 2.434285 1.815846 15 1 0 1.191387 1.942910 -1.002983 16 1 0 0.213607 2.488019 0.420342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369541 0.000000 3 C 2.410705 1.394989 0.000000 4 C 2.822498 2.411397 1.369682 0.000000 5 C 2.959629 3.153554 2.830903 2.211848 0.000000 6 C 2.214554 2.816100 3.135811 2.965580 1.375553 7 H 2.110741 1.074427 2.126415 3.357578 3.959881 8 H 3.355504 2.125986 1.074459 2.110827 3.507834 9 H 1.070787 2.126073 2.720150 2.639346 2.898279 10 H 1.074160 2.123117 3.379311 3.891603 3.739000 11 H 3.890140 3.378301 2.121576 1.074222 2.669549 12 H 2.653231 2.726563 2.127098 1.070732 2.386505 13 H 3.581885 3.931781 3.486416 2.486124 1.073830 14 H 3.638939 3.470884 2.917474 2.477800 1.071015 15 H 2.465633 3.462345 3.937257 3.636850 2.127618 16 H 2.499680 2.874121 3.395212 3.593001 2.121617 6 7 8 9 10 6 C 0.000000 7 H 3.486591 0.000000 8 H 3.925821 2.413150 0.000000 9 H 2.389687 3.050613 3.779859 0.000000 10 H 2.679984 2.431372 4.226393 1.806584 0.000000 11 H 3.734384 4.226111 2.428445 3.673434 4.954860 12 H 2.951170 3.785765 3.049604 2.075033 3.686557 13 H 2.123766 4.847673 4.213148 3.199808 4.381789 14 H 2.123088 4.107764 3.273368 3.769741 4.417368 15 H 1.073569 4.163842 4.835417 2.362517 2.685188 16 H 1.070813 3.220868 3.997746 3.050033 2.702665 11 12 13 14 15 11 H 0.000000 12 H 1.805664 0.000000 13 H 2.734041 2.343402 0.000000 14 H 2.637584 3.024214 1.810764 0.000000 15 H 4.438620 3.313410 2.446955 3.039194 0.000000 16 H 4.348389 3.788810 3.043750 2.441137 1.810816 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443068 -1.402692 0.507601 2 6 0 -1.300113 -0.687700 -0.286063 3 6 0 -1.284085 0.707124 -0.300401 4 6 0 -0.417540 1.419603 0.485411 5 6 0 1.545024 0.670165 -0.206657 6 6 0 1.515752 -0.704274 -0.253642 7 1 0 -1.839582 -1.198950 -1.061943 8 1 0 -1.805567 1.213779 -1.091488 9 1 0 -0.125311 -1.017765 1.454938 10 1 0 -0.385435 -2.471212 0.413990 11 1 0 -0.330457 2.483061 0.361206 12 1 0 -0.128111 1.057261 1.450505 13 1 0 2.052835 1.164766 0.599947 14 1 0 1.467655 1.236905 -1.112136 15 1 0 2.019494 -1.279905 0.499646 16 1 0 1.378652 -1.201297 -1.192157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446931 3.6212879 2.3566421 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5558559011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603122547 A.U. after 10 cycles Convg = 0.7718D-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 -0.000122620 -0.000328858 0.000751599 2 6 -0.000218085 0.000017470 -0.000604530 3 6 0.000754161 0.000103708 0.000086199 4 6 -0.000230265 -0.000610458 0.000663202 5 6 -0.000775615 0.001391086 -0.000646134 6 6 0.000833936 0.000054353 0.000265326 7 1 -0.000037374 -0.000114676 -0.000049542 8 1 0.000044304 -0.000109312 0.000012976 9 1 -0.000368257 0.000039162 -0.000321766 10 1 -0.000090510 0.000187736 0.000136733 11 1 0.000001769 -0.000122559 0.000023925 12 1 0.000030551 0.000177030 -0.000074647 13 1 0.000035366 0.000081451 0.000022480 14 1 -0.000010198 -0.000561979 0.000095725 15 1 0.000257754 -0.000330419 0.000037128 16 1 -0.000104916 0.000126265 -0.000398674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391086 RMS 0.000391593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000550596 RMS 0.000136653 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 Eigenvalues --- -0.04645 0.00452 0.01769 0.01898 0.01919 Eigenvalues --- 0.02259 0.02690 0.03989 0.04303 0.04563 Eigenvalues --- 0.04933 0.05386 0.05783 0.05887 0.06804 Eigenvalues --- 0.07203 0.07607 0.07741 0.08463 0.08989 Eigenvalues --- 0.09400 0.09961 0.10247 0.14212 0.15194 Eigenvalues --- 0.16137 0.16947 0.18468 0.30857 0.32615 Eigenvalues --- 0.34103 0.35307 0.36015 0.36018 0.36246 Eigenvalues --- 0.36271 0.37050 0.37219 0.37226 0.37231 Eigenvalues --- 0.38834 0.455691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07230 0.00114 -0.00446 0.04033 -0.00039 R6 R7 R8 R9 R10 1 -0.08986 0.00090 0.42207 -0.00703 -0.00729 R11 R12 R13 R14 R15 1 0.16182 -0.12253 0.11001 -0.00443 -0.01015 R16 R17 R18 R19 A1 1 0.16435 -0.00499 -0.00470 0.38993 0.04103 A2 A3 A4 A5 A6 1 0.00892 0.01254 0.02590 0.02663 -0.04772 A7 A8 A9 A10 A11 1 0.02037 -0.03929 0.02795 -0.04619 0.01897 A12 A13 A14 A15 A16 1 0.03309 -0.03288 0.01407 0.02016 0.02461 A17 A18 A19 A20 A21 1 -0.15892 -0.00861 -0.06408 0.02107 0.04835 A22 A23 A24 A25 A26 1 0.01192 -0.05833 -0.13741 0.02437 -0.02201 A27 A28 A29 A30 A31 1 0.02633 0.03868 -0.02171 -0.10359 0.00174 A32 A33 A34 A35 A36 1 0.12031 -0.05949 -0.09886 0.00933 -0.14150 A37 A38 A39 A40 D1 1 -0.11860 -0.01583 -0.05551 -0.08655 -0.19412 D2 D3 D4 D5 D6 1 -0.17683 -0.02347 -0.00618 0.12620 -0.03445 D7 D8 D9 D10 D11 1 -0.01153 0.03611 -0.03834 0.00931 0.03621 D12 D13 D14 D15 D16 1 0.02967 0.22445 0.01909 -0.00299 -0.00953 D17 D18 D19 D20 D21 1 0.18525 -0.02011 0.04802 0.02524 0.04102 D22 D23 D24 D25 D26 1 0.01824 -0.03600 0.00173 -0.16574 -0.04501 D27 D28 D29 D30 D31 1 -0.00728 -0.17476 -0.09811 -0.06038 -0.22785 D32 D33 D34 D35 D36 1 0.11268 0.15041 -0.01706 0.03087 0.06318 D37 D38 D39 D40 D41 1 0.06152 -0.05022 -0.03293 0.06783 0.07029 D42 D43 D44 D45 D46 1 0.06719 0.04580 0.04826 0.04517 0.05577 D47 D48 D49 D50 D51 1 0.05824 0.05514 0.00813 0.00113 0.05155 D52 D53 D54 D55 D56 1 0.02878 0.01166 -0.06567 -0.12778 0.08301 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03559 -0.07230 0.00052 -0.04645 2 R2 -0.01395 0.00114 0.00070 0.00452 3 R3 -0.00921 -0.00446 0.00009 0.01769 4 R4 -0.05653 0.04033 -0.00003 0.01898 5 R5 -0.01194 -0.00039 -0.00016 0.01919 6 R6 0.03877 -0.08986 -0.00017 0.02259 7 R7 -0.01191 0.00090 0.00021 0.02690 8 R8 0.01652 0.42207 -0.00023 0.03989 9 R9 -0.00917 -0.00703 0.00001 0.04303 10 R10 -0.01066 -0.00729 0.00015 0.04563 11 R11 0.27224 0.16182 -0.00013 0.04933 12 R12 0.02217 -0.12253 0.00002 0.05386 13 R13 0.31250 0.11001 -0.00002 0.05783 14 R14 0.00265 -0.00443 0.00004 0.05887 15 R15 0.00142 -0.01015 0.00006 0.06804 16 R16 0.22688 0.16435 -0.00004 0.07203 17 R17 0.00247 -0.00499 0.00012 0.07607 18 R18 0.00056 -0.00470 0.00027 0.07741 19 R19 -0.07009 0.38993 0.00019 0.08463 20 A1 -0.06072 0.04103 0.00013 0.08989 21 A2 -0.01030 0.00892 -0.00041 0.09400 22 A3 -0.00228 0.01254 0.00002 0.09961 23 A4 -0.04547 0.02590 0.00002 0.10247 24 A5 0.00525 0.02663 0.00020 0.14212 25 A6 0.02327 -0.04772 0.00009 0.15194 26 A7 -0.04184 0.02037 0.00001 0.16137 27 A8 0.02090 -0.03929 0.00013 0.16947 28 A9 0.00377 0.02795 -0.00004 0.18468 29 A10 0.09201 -0.04619 0.00017 0.30857 30 A11 -0.01435 0.01897 -0.00025 0.32615 31 A12 -0.05147 0.03309 -0.00032 0.34103 32 A13 0.09792 -0.03288 -0.00025 0.35307 33 A14 -0.07717 0.01407 -0.00001 0.36015 34 A15 -0.00872 0.02016 0.00000 0.36018 35 A16 -0.06035 0.02461 0.00001 0.36246 36 A17 0.13290 -0.15892 0.00001 0.36271 37 A18 -0.04259 -0.00861 -0.00008 0.37050 38 A19 0.07923 -0.06408 0.00001 0.37219 39 A20 -0.04162 0.02107 -0.00001 0.37226 40 A21 -0.00775 0.04835 0.00000 0.37231 41 A22 -0.01461 0.01192 -0.00061 0.38834 42 A23 0.11244 -0.05833 0.00041 0.45569 43 A24 0.11141 -0.13741 0.000001000.00000 44 A25 -0.05808 0.02437 0.000001000.00000 45 A26 -0.00633 -0.02201 0.000001000.00000 46 A27 -0.02491 0.02633 0.000001000.00000 47 A28 0.01125 0.03868 0.000001000.00000 48 A29 0.07803 -0.02171 0.000001000.00000 49 A30 0.10236 -0.10359 0.000001000.00000 50 A31 -0.06818 0.00174 0.000001000.00000 51 A32 -0.13479 0.12031 0.000001000.00000 52 A33 0.11018 -0.05949 0.000001000.00000 53 A34 0.15767 -0.09886 0.000001000.00000 54 A35 -0.09359 0.00933 0.000001000.00000 55 A36 0.16136 -0.14150 0.000001000.00000 56 A37 0.14211 -0.11860 0.000001000.00000 57 A38 -0.01094 -0.01583 0.000001000.00000 58 A39 0.06481 -0.05551 0.000001000.00000 59 A40 0.12910 -0.08655 0.000001000.00000 60 D1 0.25754 -0.19412 0.000001000.00000 61 D2 0.17740 -0.17683 0.000001000.00000 62 D3 0.06034 -0.02347 0.000001000.00000 63 D4 -0.01980 -0.00618 0.000001000.00000 64 D5 -0.21924 0.12620 0.000001000.00000 65 D6 -0.03117 -0.03445 0.000001000.00000 66 D7 0.00119 -0.01153 0.000001000.00000 67 D8 -0.08197 0.03611 0.000001000.00000 68 D9 0.08309 -0.03834 0.000001000.00000 69 D10 -0.00008 0.00931 0.000001000.00000 70 D11 -0.02561 0.03621 0.000001000.00000 71 D12 -0.06281 0.02967 0.000001000.00000 72 D13 -0.26085 0.22445 0.000001000.00000 73 D14 -0.04858 0.01909 0.000001000.00000 74 D15 0.05594 -0.00299 0.000001000.00000 75 D16 0.01874 -0.00953 0.000001000.00000 76 D17 -0.17929 0.18525 0.000001000.00000 77 D18 0.03298 -0.02011 0.000001000.00000 78 D19 -0.02232 0.04802 0.000001000.00000 79 D20 -0.03726 0.02524 0.000001000.00000 80 D21 -0.01375 0.04102 0.000001000.00000 81 D22 -0.02869 0.01824 0.000001000.00000 82 D23 0.04902 -0.03600 0.000001000.00000 83 D24 -0.03774 0.00173 0.000001000.00000 84 D25 0.18428 -0.16574 0.000001000.00000 85 D26 0.00951 -0.04501 0.000001000.00000 86 D27 -0.07725 -0.00728 0.000001000.00000 87 D28 0.14476 -0.17476 0.000001000.00000 88 D29 0.11595 -0.09811 0.000001000.00000 89 D30 0.02919 -0.06038 0.000001000.00000 90 D31 0.25121 -0.22785 0.000001000.00000 91 D32 -0.09344 0.11268 0.000001000.00000 92 D33 -0.18020 0.15041 0.000001000.00000 93 D34 0.04182 -0.01706 0.000001000.00000 94 D35 0.00937 0.03087 0.000001000.00000 95 D36 -0.01531 0.06318 0.000001000.00000 96 D37 -0.06211 0.06152 0.000001000.00000 97 D38 0.01785 -0.05022 0.000001000.00000 98 D39 -0.06229 -0.03293 0.000001000.00000 99 D40 -0.01100 0.06783 0.000001000.00000 100 D41 -0.01403 0.07029 0.000001000.00000 101 D42 -0.07594 0.06719 0.000001000.00000 102 D43 0.01886 0.04580 0.000001000.00000 103 D44 0.01583 0.04826 0.000001000.00000 104 D45 -0.04608 0.04517 0.000001000.00000 105 D46 -0.01278 0.05577 0.000001000.00000 106 D47 -0.01582 0.05824 0.000001000.00000 107 D48 -0.07773 0.05514 0.000001000.00000 108 D49 0.01207 0.00813 0.000001000.00000 109 D50 0.02064 0.00113 0.000001000.00000 110 D51 -0.03883 0.05155 0.000001000.00000 111 D52 -0.05377 0.02878 0.000001000.00000 112 D53 -0.00444 0.01166 0.000001000.00000 113 D54 0.02418 -0.06567 0.000001000.00000 114 D55 0.09111 -0.12778 0.000001000.00000 115 D56 -0.11828 0.08301 0.000001000.00000 RFO step: Lambda0=5.758283425D-06 Lambda=-1.17639756D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01270963 RMS(Int)= 0.00012446 Iteration 2 RMS(Cart)= 0.00014222 RMS(Int)= 0.00005070 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58806 -0.00036 0.00000 -0.00064 -0.00059 2.58747 R2 2.02349 -0.00004 0.00000 -0.00042 -0.00036 2.02313 R3 2.02987 0.00002 0.00000 0.00086 0.00086 2.03073 R4 2.63615 0.00052 0.00000 0.00349 0.00355 2.63970 R5 2.03037 0.00001 0.00000 0.00032 0.00032 2.03069 R6 2.58832 -0.00041 0.00000 -0.00161 -0.00160 2.58672 R7 2.03043 0.00000 0.00000 -0.00003 -0.00003 2.03040 R8 4.17979 0.00049 0.00000 0.02560 0.02549 4.20528 R9 2.02999 0.00000 0.00000 0.00052 0.00052 2.03051 R10 2.02339 -0.00001 0.00000 -0.00019 -0.00018 2.02321 R11 4.68236 0.00009 0.00000 0.01300 0.01308 4.69544 R12 2.59942 -0.00055 0.00000 -0.00154 -0.00160 2.59782 R13 4.50984 0.00009 0.00000 0.02045 0.02046 4.53030 R14 2.02925 0.00001 0.00000 -0.00002 -0.00002 2.02922 R15 2.02393 -0.00010 0.00000 -0.00099 -0.00099 2.02293 R16 4.51585 0.00005 0.00000 0.00919 0.00916 4.52502 R17 2.02875 0.00000 0.00000 0.00065 0.00065 2.02940 R18 2.02354 0.00001 0.00000 -0.00008 -0.00008 2.02346 R19 4.18490 0.00024 0.00000 -0.01003 -0.01007 4.17483 A1 2.10683 0.00001 0.00000 0.00261 0.00260 2.10943 A2 2.09717 0.00000 0.00000 -0.00355 -0.00353 2.09364 A3 2.00289 -0.00001 0.00000 -0.00140 -0.00142 2.00147 A4 2.11855 -0.00003 0.00000 0.00121 0.00117 2.11972 A5 2.07633 -0.00002 0.00000 -0.00597 -0.00595 2.07038 A6 2.06477 0.00005 0.00000 0.00453 0.00454 2.06931 A7 2.11939 0.00002 0.00000 0.00118 0.00109 2.12048 A8 2.06403 0.00002 0.00000 0.00485 0.00488 2.06892 A9 2.07622 -0.00004 0.00000 -0.00451 -0.00448 2.07174 A10 1.77787 0.00003 0.00000 -0.01005 -0.01010 1.76777 A11 2.09430 -0.00003 0.00000 -0.00117 -0.00108 2.09322 A12 2.10842 0.00003 0.00000 -0.00032 -0.00040 2.10803 A13 1.64396 0.00006 0.00000 -0.01842 -0.01840 1.62556 A14 1.80013 0.00011 0.00000 0.01055 0.01054 1.81067 A15 2.00129 0.00002 0.00000 0.00214 0.00213 2.00341 A16 1.50752 0.00011 0.00000 0.01832 0.01833 1.52585 A17 1.92892 -0.00022 0.00000 0.00030 0.00019 1.92911 A18 1.90748 0.00000 0.00000 -0.00674 -0.00689 1.90059 A19 1.59931 -0.00003 0.00000 -0.00478 -0.00478 1.59453 A20 1.74251 0.00000 0.00000 -0.01606 -0.01610 1.72641 A21 2.08972 -0.00001 0.00000 -0.00289 -0.00290 2.08681 A22 2.09245 0.00014 0.00000 0.00528 0.00521 2.09766 A23 1.30284 -0.00002 0.00000 0.00395 0.00396 1.30681 A24 2.03822 -0.00019 0.00000 -0.00427 -0.00434 2.03388 A25 2.01029 -0.00005 0.00000 0.00554 0.00548 2.01577 A26 1.69237 0.00016 0.00000 0.01932 0.01926 1.71162 A27 2.09647 -0.00003 0.00000 -0.00407 -0.00411 2.09236 A28 2.09029 0.00003 0.00000 -0.00002 0.00002 2.09031 A29 1.31833 -0.00006 0.00000 -0.00036 -0.00021 1.31813 A30 2.06898 -0.00013 0.00000 -0.01636 -0.01640 2.05259 A31 2.01106 0.00000 0.00000 0.00181 0.00182 2.01288 A32 1.17926 0.00010 0.00000 -0.00903 -0.00904 1.17023 A33 1.76163 0.00010 0.00000 0.00200 0.00190 1.76352 A34 1.49900 -0.00008 0.00000 0.00979 0.00981 1.50880 A35 1.80936 -0.00003 0.00000 -0.00523 -0.00521 1.80415 A36 1.49825 -0.00018 0.00000 -0.00127 -0.00122 1.49703 A37 1.59194 -0.00017 0.00000 -0.00534 -0.00524 1.58670 A38 1.89885 0.00010 0.00000 0.00895 0.00880 1.90766 A39 1.57554 -0.00001 0.00000 0.00985 0.00988 1.58542 A40 1.61245 -0.00010 0.00000 -0.01366 -0.01356 1.59890 D1 0.56542 0.00008 0.00000 0.01157 0.01158 0.57700 D2 -2.81152 0.00008 0.00000 0.01100 0.01099 -2.80053 D3 -3.00724 0.00007 0.00000 0.00495 0.00498 -3.00226 D4 -0.10099 0.00007 0.00000 0.00437 0.00439 -0.09660 D5 -1.75022 -0.00007 0.00000 -0.00820 -0.00814 -1.75836 D6 1.80054 -0.00007 0.00000 -0.00134 -0.00131 1.79923 D7 -0.00829 0.00002 0.00000 0.00245 0.00242 -0.00587 D8 2.89944 0.00001 0.00000 0.00927 0.00927 2.90871 D9 -2.91604 0.00003 0.00000 0.00439 0.00438 -2.91166 D10 -0.00831 0.00001 0.00000 0.01121 0.01123 0.00291 D11 1.02622 -0.00013 0.00000 0.00310 0.00312 1.02933 D12 2.99708 0.00001 0.00000 0.00852 0.00853 3.00560 D13 -0.58361 0.00006 0.00000 0.01076 0.01075 -0.57286 D14 1.45718 -0.00015 0.00000 -0.00200 -0.00202 1.45516 D15 -1.87992 -0.00012 0.00000 -0.00499 -0.00497 -1.88489 D16 0.09094 0.00002 0.00000 0.00042 0.00044 0.09138 D17 2.79344 0.00007 0.00000 0.00267 0.00266 2.79610 D18 -1.44896 -0.00014 0.00000 -0.01009 -0.01010 -1.45906 D19 -0.83387 -0.00003 0.00000 -0.02571 -0.02565 -0.85951 D20 -2.96993 0.00000 0.00000 -0.01877 -0.01874 -2.98867 D21 -3.01556 -0.00005 0.00000 -0.02450 -0.02445 -3.04001 D22 1.13156 -0.00002 0.00000 -0.01756 -0.01754 1.11401 D23 -0.48543 0.00009 0.00000 0.02209 0.02213 -0.46329 D24 -1.83436 0.00007 0.00000 0.01153 0.01158 -1.82278 D25 1.75975 0.00007 0.00000 0.01676 0.01676 1.77651 D26 -0.03655 0.00007 0.00000 0.01451 0.01451 -0.02204 D27 -1.38548 0.00005 0.00000 0.00395 0.00396 -1.38152 D28 2.20863 0.00005 0.00000 0.00918 0.00914 2.21777 D29 1.32226 0.00005 0.00000 0.01012 0.01014 1.33241 D30 -0.02667 0.00002 0.00000 -0.00044 -0.00041 -0.02708 D31 -2.71574 0.00002 0.00000 0.00479 0.00477 -2.71098 D32 -2.28523 0.00023 0.00000 0.03071 0.03080 -2.25443 D33 2.64903 0.00021 0.00000 0.02015 0.02024 2.66927 D34 -0.04005 0.00021 0.00000 0.02538 0.02542 -0.01462 D35 2.07344 -0.00008 0.00000 -0.02030 -0.02038 2.05306 D36 -2.12621 -0.00015 0.00000 -0.02889 -0.02890 -2.15511 D37 -0.18639 -0.00017 0.00000 -0.02591 -0.02579 -0.21218 D38 -1.03515 0.00011 0.00000 -0.00175 -0.00174 -1.03690 D39 1.87109 0.00011 0.00000 -0.00233 -0.00233 1.86876 D40 0.93807 -0.00015 0.00000 -0.02308 -0.02312 0.91495 D41 3.06946 -0.00016 0.00000 -0.02151 -0.02147 3.04799 D42 -1.20203 -0.00017 0.00000 -0.01956 -0.01959 -1.22162 D43 -1.16515 -0.00014 0.00000 -0.02758 -0.02767 -1.19281 D44 0.96624 -0.00015 0.00000 -0.02601 -0.02601 0.94023 D45 2.97794 -0.00016 0.00000 -0.02406 -0.02413 2.95380 D46 3.11974 -0.00011 0.00000 -0.02827 -0.02831 3.09143 D47 -1.03206 -0.00012 0.00000 -0.02670 -0.02666 -1.05872 D48 0.97964 -0.00013 0.00000 -0.02475 -0.02478 0.95486 D49 1.30201 0.00006 0.00000 -0.02392 -0.02387 1.27813 D50 -0.87969 0.00003 0.00000 -0.02271 -0.02267 -0.90237 D51 1.27141 -0.00003 0.00000 -0.02669 -0.02665 1.24475 D52 -0.86466 -0.00001 0.00000 -0.01975 -0.01975 -0.88440 D53 -2.87591 0.00005 0.00000 -0.02490 -0.02488 -2.90079 D54 -0.05890 0.00011 0.00000 0.02785 0.02782 -0.03108 D55 1.74879 0.00007 0.00000 0.01588 0.01583 1.76463 D56 -1.85870 0.00025 0.00000 0.03647 0.03649 -1.82221 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.050748 0.001800 NO RMS Displacement 0.012706 0.001200 NO Predicted change in Energy=-5.714036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115084 0.015231 0.094503 2 6 0 -0.023375 -0.182735 1.442252 3 6 0 1.084526 -0.209523 2.292592 4 6 0 2.356795 -0.045877 1.814832 5 6 0 2.210940 1.961943 0.866402 6 6 0 1.100741 1.992021 0.056235 7 1 0 -1.002696 -0.099961 1.876804 8 1 0 0.919644 -0.149183 3.352591 9 1 0 0.974979 -0.349530 -0.428664 10 1 0 -0.755386 0.159671 -0.518866 11 1 0 3.178118 0.054649 2.500302 12 1 0 2.625877 -0.399066 0.840607 13 1 0 3.184719 1.853373 0.427021 14 1 0 2.188959 2.433138 1.827361 15 1 0 1.214621 1.932151 -1.009942 16 1 0 0.208355 2.477160 0.395101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369229 0.000000 3 C 2.412867 1.396868 0.000000 4 C 2.826400 2.413038 1.368833 0.000000 5 C 2.962791 3.150144 2.831624 2.225339 0.000000 6 C 2.209227 2.813226 3.138209 2.970415 1.374706 7 H 2.106964 1.074597 2.131051 3.360498 3.949660 8 H 3.359983 2.130683 1.074442 2.107316 3.507911 9 H 1.070596 2.127171 2.727056 2.652338 2.923645 10 H 1.074617 2.121100 3.380218 3.895391 3.737144 11 H 3.895074 3.380145 2.120392 1.074498 2.691251 12 H 2.651867 2.725309 2.126018 1.070636 2.397332 13 H 3.593326 3.932975 3.485213 2.493718 1.073820 14 H 3.626297 3.447539 2.901702 2.484722 1.070491 15 H 2.470498 3.466789 3.938327 3.632699 2.124666 16 H 2.481965 2.867972 3.403882 3.605156 2.120830 6 7 8 9 10 6 C 0.000000 7 H 3.480705 0.000000 8 H 3.934910 2.423998 0.000000 9 H 2.394536 3.047731 3.786964 0.000000 10 H 2.670853 2.422355 4.229574 1.805986 0.000000 11 H 3.747315 4.229878 2.422530 3.687279 4.959724 12 H 2.942546 3.785461 3.046923 2.083019 3.686909 13 H 2.121242 4.842709 4.207108 3.235418 4.391783 14 H 2.125015 4.075009 3.256666 3.782412 4.398022 15 H 1.073911 4.168846 4.842588 2.366724 2.695138 16 H 1.070768 3.209928 4.018751 3.042446 2.671121 11 12 13 14 15 11 H 0.000000 12 H 1.807045 0.000000 13 H 2.744803 2.357295 0.000000 14 H 2.662423 3.030835 1.813455 0.000000 15 H 4.438710 3.294048 2.439745 3.041481 0.000000 16 H 4.372633 3.783592 3.041196 2.444606 1.812112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416791 -1.412060 0.503785 2 6 0 -1.283154 -0.710377 -0.291101 3 6 0 -1.296188 0.686405 -0.299353 4 6 0 -0.448466 1.414135 0.491519 5 6 0 1.534304 0.696848 -0.219997 6 6 0 1.529424 -0.677700 -0.240287 7 1 0 -1.804525 -1.233670 -1.071546 8 1 0 -1.829460 1.190165 -1.084384 9 1 0 -0.119017 -1.033083 1.459756 10 1 0 -0.336466 -2.478549 0.399129 11 1 0 -0.390572 2.480826 0.375907 12 1 0 -0.147044 1.049734 1.452050 13 1 0 2.035677 1.213210 0.576925 14 1 0 1.426345 1.249006 -1.130720 15 1 0 2.046598 -1.225952 0.524720 16 1 0 1.403686 -1.195192 -1.169231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4339159 3.6209145 2.3545501 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4672104669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603169193 A.U. after 12 cycles Convg = 0.2603D-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 -0.000962108 -0.001661670 0.000932468 2 6 0.000029474 0.000097167 -0.000634383 3 6 0.000716765 -0.000412755 -0.000349360 4 6 -0.000872442 -0.001667386 0.000891069 5 6 -0.000844623 0.000288247 -0.001881166 6 6 0.001416312 0.001851978 0.000791780 7 1 0.000403914 -0.000115193 0.000697327 8 1 -0.000726090 0.000147655 -0.000114446 9 1 0.000280938 0.000557655 -0.000183392 10 1 0.000200814 0.000094180 0.000159963 11 1 -0.000059065 0.000323649 -0.000318028 12 1 0.000260160 0.000677556 -0.000196429 13 1 0.000242403 0.000092731 0.000603552 14 1 0.000100495 -0.000092190 -0.000010754 15 1 -0.000142392 -0.000452407 0.000198833 16 1 -0.000044554 0.000270784 -0.000587034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001881166 RMS 0.000709182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001203994 RMS 0.000293603 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 Eigenvalues --- -0.04835 0.00406 0.01683 0.01839 0.01899 Eigenvalues --- 0.02118 0.02719 0.03954 0.04293 0.04569 Eigenvalues --- 0.04907 0.05441 0.05756 0.05882 0.06798 Eigenvalues --- 0.07237 0.07624 0.07720 0.08410 0.09025 Eigenvalues --- 0.09328 0.09910 0.10289 0.14198 0.15198 Eigenvalues --- 0.16189 0.17018 0.18441 0.30928 0.32612 Eigenvalues --- 0.34047 0.35294 0.36015 0.36018 0.36246 Eigenvalues --- 0.36271 0.37043 0.37219 0.37227 0.37231 Eigenvalues --- 0.38785 0.455141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07189 0.00154 -0.00446 0.03880 -0.00041 R6 R7 R8 R9 R10 1 -0.09062 0.00093 0.44918 -0.00722 -0.00712 R11 R12 R13 R14 R15 1 0.18456 -0.12302 0.13688 -0.00464 -0.01070 R16 R17 R18 R19 A1 1 0.17800 -0.00495 -0.00490 0.37896 0.04373 A2 A3 A4 A5 A6 1 0.00493 0.01136 0.02574 0.02641 -0.04796 A7 A8 A9 A10 A11 1 0.02051 -0.03870 0.02872 -0.05853 0.01905 A12 A13 A14 A15 A16 1 0.03249 -0.05787 0.02210 0.02206 0.04484 A17 A18 A19 A20 A21 1 -0.15650 -0.01647 -0.06940 0.00148 0.04891 A22 A23 A24 A25 A26 1 0.01137 -0.05088 -0.13677 0.02722 -0.00266 A27 A28 A29 A30 A31 1 0.02325 0.03985 -0.01993 -0.12058 0.00153 A32 A33 A34 A35 A36 1 0.10873 -0.05680 -0.08681 0.00364 -0.14021 A37 A38 A39 A40 D1 1 -0.11926 -0.00758 -0.04269 -0.10123 -0.18171 D2 D3 D4 D5 D6 1 -0.16771 -0.02064 -0.00665 0.11581 -0.03520 D7 D8 D9 D10 D11 1 -0.01123 0.04565 -0.03496 0.02192 0.04439 D12 D13 D14 D15 D16 1 0.03904 0.23859 0.01970 -0.00408 -0.00943 D17 D18 D19 D20 D21 1 0.19012 -0.02876 0.01279 -0.00722 0.00811 D22 D23 D24 D25 D26 1 -0.01189 -0.00884 0.01513 -0.14434 -0.02673 D27 D28 D29 D30 D31 1 -0.00277 -0.16224 -0.08268 -0.05872 -0.21819 D32 D33 D34 D35 D36 1 0.14620 0.17017 0.01070 0.00705 0.03126 D37 D38 D39 D40 D41 1 0.03262 -0.05399 -0.03999 0.04063 0.04601 D42 D43 D44 D45 D46 1 0.04293 0.01504 0.02042 0.01734 0.02343 D47 D48 D49 D50 D51 1 0.02881 0.02573 -0.02840 -0.03307 0.01769 D52 D53 D54 D55 D56 1 -0.00232 -0.02350 -0.03205 -0.10589 0.12299 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03494 -0.07189 0.00142 -0.04835 2 R2 -0.01366 0.00154 0.00004 0.00406 3 R3 -0.00880 -0.00446 0.00016 0.01683 4 R4 -0.05461 0.03880 -0.00007 0.01839 5 R5 -0.01169 -0.00041 -0.00007 0.01899 6 R6 0.03838 -0.09062 -0.00033 0.02118 7 R7 -0.01180 0.00093 -0.00016 0.02719 8 R8 0.02442 0.44918 -0.00011 0.03954 9 R9 -0.00888 -0.00722 -0.00007 0.04293 10 R10 -0.01078 -0.00712 0.00011 0.04569 11 R11 0.27333 0.18456 -0.00023 0.04907 12 R12 0.02158 -0.12302 -0.00019 0.05441 13 R13 0.31623 0.13688 0.00007 0.05756 14 R14 0.00261 -0.00464 0.00005 0.05882 15 R15 0.00093 -0.01070 0.00004 0.06798 16 R16 0.22674 0.17800 0.00031 0.07237 17 R17 0.00267 -0.00495 0.00011 0.07624 18 R18 0.00053 -0.00490 0.00024 0.07720 19 R19 -0.07356 0.37896 -0.00012 0.08410 20 A1 -0.06130 0.04373 0.00083 0.09025 21 A2 -0.01124 0.00493 -0.00041 0.09328 22 A3 -0.00228 0.01136 0.00018 0.09910 23 A4 -0.04501 0.02574 0.00077 0.10289 24 A5 0.00332 0.02641 0.00042 0.14198 25 A6 0.02478 -0.04796 -0.00032 0.15198 26 A7 -0.04049 0.02051 -0.00125 0.16189 27 A8 0.02246 -0.03870 0.00135 0.17018 28 A9 0.00215 0.02872 -0.00016 0.18441 29 A10 0.08683 -0.05853 0.00010 0.30928 30 A11 -0.01526 0.01905 -0.00018 0.32612 31 A12 -0.04942 0.03249 -0.00005 0.34047 32 A13 0.09020 -0.05787 -0.00026 0.35294 33 A14 -0.07202 0.02210 0.00005 0.36015 34 A15 -0.00860 0.02206 -0.00005 0.36018 35 A16 -0.05329 0.04484 -0.00006 0.36246 36 A17 0.13226 -0.15650 -0.00028 0.36271 37 A18 -0.04505 -0.01647 -0.00019 0.37043 38 A19 0.07731 -0.06940 -0.00013 0.37219 39 A20 -0.04722 0.00148 -0.00016 0.37227 40 A21 -0.00830 0.04891 0.00004 0.37231 41 A22 -0.01137 0.01137 -0.00090 0.38785 42 A23 0.11295 -0.05088 -0.00108 0.45514 43 A24 0.10882 -0.13677 0.000001000.00000 44 A25 -0.05396 0.02722 0.000001000.00000 45 A26 0.00117 -0.00266 0.000001000.00000 46 A27 -0.02730 0.02325 0.000001000.00000 47 A28 0.01096 0.03985 0.000001000.00000 48 A29 0.07730 -0.01993 0.000001000.00000 49 A30 0.09507 -0.12058 0.000001000.00000 50 A31 -0.06693 0.00153 0.000001000.00000 51 A32 -0.13650 0.10873 0.000001000.00000 52 A33 0.10951 -0.05680 0.000001000.00000 53 A34 0.15990 -0.08681 0.000001000.00000 54 A35 -0.09418 0.00364 0.000001000.00000 55 A36 0.15934 -0.14021 0.000001000.00000 56 A37 0.13849 -0.11926 0.000001000.00000 57 A38 -0.00736 -0.00758 0.000001000.00000 58 A39 0.06747 -0.04269 0.000001000.00000 59 A40 0.12376 -0.10123 0.000001000.00000 60 D1 0.25971 -0.18171 0.000001000.00000 61 D2 0.18068 -0.16771 0.000001000.00000 62 D3 0.06177 -0.02064 0.000001000.00000 63 D4 -0.01725 -0.00665 0.000001000.00000 64 D5 -0.21998 0.11581 0.000001000.00000 65 D6 -0.03071 -0.03520 0.000001000.00000 66 D7 0.00239 -0.01123 0.000001000.00000 67 D8 -0.07759 0.04565 0.000001000.00000 68 D9 0.08418 -0.03496 0.000001000.00000 69 D10 0.00419 0.02192 0.000001000.00000 70 D11 -0.02454 0.04439 0.000001000.00000 71 D12 -0.05936 0.03904 0.000001000.00000 72 D13 -0.25474 0.23859 0.000001000.00000 73 D14 -0.04902 0.01970 0.000001000.00000 74 D15 0.05303 -0.00408 0.000001000.00000 75 D16 0.01820 -0.00943 0.000001000.00000 76 D17 -0.17718 0.19012 0.000001000.00000 77 D18 0.02854 -0.02876 0.000001000.00000 78 D19 -0.03119 0.01279 0.000001000.00000 79 D20 -0.04364 -0.00722 0.000001000.00000 80 D21 -0.02242 0.00811 0.000001000.00000 81 D22 -0.03487 -0.01189 0.000001000.00000 82 D23 0.05644 -0.00884 0.000001000.00000 83 D24 -0.03278 0.01513 0.000001000.00000 84 D25 0.18932 -0.14434 0.000001000.00000 85 D26 0.01522 -0.02673 0.000001000.00000 86 D27 -0.07401 -0.00277 0.000001000.00000 87 D28 0.14810 -0.16224 0.000001000.00000 88 D29 0.11905 -0.08268 0.000001000.00000 89 D30 0.02982 -0.05872 0.000001000.00000 90 D31 0.25193 -0.21819 0.000001000.00000 91 D32 -0.08129 0.14620 0.000001000.00000 92 D33 -0.17052 0.17017 0.000001000.00000 93 D34 0.05159 0.01070 0.000001000.00000 94 D35 0.00053 0.00705 0.000001000.00000 95 D36 -0.02643 0.03126 0.000001000.00000 96 D37 -0.07347 0.03262 0.000001000.00000 97 D38 0.01724 -0.05399 0.000001000.00000 98 D39 -0.06179 -0.03999 0.000001000.00000 99 D40 -0.01970 0.04063 0.000001000.00000 100 D41 -0.02255 0.04601 0.000001000.00000 101 D42 -0.08332 0.04293 0.000001000.00000 102 D43 0.00760 0.01504 0.000001000.00000 103 D44 0.00475 0.02042 0.000001000.00000 104 D45 -0.05602 0.01734 0.000001000.00000 105 D46 -0.02351 0.02343 0.000001000.00000 106 D47 -0.02636 0.02881 0.000001000.00000 107 D48 -0.08713 0.02573 0.000001000.00000 108 D49 0.00343 -0.02840 0.000001000.00000 109 D50 0.01219 -0.03307 0.000001000.00000 110 D51 -0.04885 0.01769 0.000001000.00000 111 D52 -0.06130 -0.00232 0.000001000.00000 112 D53 -0.01424 -0.02350 0.000001000.00000 113 D54 0.03348 -0.03205 0.000001000.00000 114 D55 0.09608 -0.10589 0.000001000.00000 115 D56 -0.10426 0.12299 0.000001000.00000 RFO step: Lambda0=4.167231882D-05 Lambda=-5.68959127D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00351865 RMS(Int)= 0.00000942 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58747 -0.00043 0.00000 0.00144 0.00144 2.58891 R2 2.02313 0.00015 0.00000 0.00032 0.00032 2.02345 R3 2.03073 -0.00024 0.00000 -0.00042 -0.00042 2.03031 R4 2.63970 -0.00081 0.00000 -0.00326 -0.00326 2.63643 R5 2.03069 -0.00009 0.00000 -0.00020 -0.00020 2.03050 R6 2.58672 -0.00051 0.00000 0.00206 0.00205 2.58877 R7 2.03040 0.00001 0.00000 0.00001 0.00001 2.03041 R8 4.20528 0.00063 0.00000 -0.01411 -0.01411 4.19117 R9 2.03051 -0.00022 0.00000 -0.00027 -0.00027 2.03024 R10 2.02321 0.00002 0.00000 0.00013 0.00013 2.02334 R11 4.69544 0.00034 0.00000 -0.00968 -0.00968 4.68576 R12 2.59782 -0.00094 0.00000 0.00198 0.00198 2.59979 R13 4.53030 -0.00012 0.00000 -0.01248 -0.01248 4.51782 R14 2.02922 -0.00004 0.00000 0.00000 0.00000 2.02922 R15 2.02293 -0.00010 0.00000 -0.00004 -0.00004 2.02289 R16 4.52502 0.00016 0.00000 -0.00986 -0.00986 4.51516 R17 2.02940 -0.00019 0.00000 -0.00032 -0.00032 2.02908 R18 2.02346 -0.00003 0.00000 0.00003 0.00003 2.02349 R19 4.17483 0.00120 0.00000 -0.00623 -0.00623 4.16860 A1 2.10943 -0.00001 0.00000 -0.00111 -0.00111 2.10832 A2 2.09364 -0.00001 0.00000 0.00035 0.00035 2.09399 A3 2.00147 0.00007 0.00000 -0.00020 -0.00020 2.00127 A4 2.11972 -0.00008 0.00000 -0.00038 -0.00038 2.11934 A5 2.07038 0.00083 0.00000 0.00331 0.00331 2.07369 A6 2.06931 -0.00075 0.00000 -0.00273 -0.00273 2.06658 A7 2.12048 0.00006 0.00000 0.00011 0.00010 2.12059 A8 2.06892 -0.00077 0.00000 -0.00318 -0.00318 2.06574 A9 2.07174 0.00071 0.00000 0.00237 0.00238 2.07412 A10 1.76777 0.00037 0.00000 0.00445 0.00444 1.77221 A11 2.09322 0.00005 0.00000 -0.00011 -0.00010 2.09312 A12 2.10803 0.00013 0.00000 0.00060 0.00059 2.10862 A13 1.62556 0.00038 0.00000 0.00427 0.00427 1.62983 A14 1.81067 -0.00030 0.00000 -0.00232 -0.00232 1.80835 A15 2.00341 -0.00007 0.00000 -0.00153 -0.00153 2.00188 A16 1.52585 -0.00023 0.00000 -0.00296 -0.00296 1.52289 A17 1.92911 -0.00043 0.00000 0.00075 0.00075 1.92986 A18 1.90059 0.00007 0.00000 0.00199 0.00199 1.90257 A19 1.59453 -0.00021 0.00000 -0.00009 -0.00009 1.59444 A20 1.72641 0.00017 0.00000 0.00203 0.00203 1.72844 A21 2.08681 0.00044 0.00000 0.00214 0.00214 2.08895 A22 2.09766 -0.00012 0.00000 -0.00102 -0.00103 2.09663 A23 1.30681 -0.00015 0.00000 -0.00067 -0.00067 1.30614 A24 2.03388 -0.00011 0.00000 0.00279 0.00279 2.03667 A25 2.01577 -0.00024 0.00000 -0.00289 -0.00289 2.01288 A26 1.71162 -0.00028 0.00000 -0.00064 -0.00064 1.71098 A27 2.09236 0.00010 0.00000 -0.00165 -0.00165 2.09071 A28 2.09031 0.00015 0.00000 0.00167 0.00166 2.09197 A29 1.31813 -0.00001 0.00000 -0.00261 -0.00261 1.31552 A30 2.05259 0.00012 0.00000 0.00529 0.00528 2.05787 A31 2.01288 -0.00017 0.00000 -0.00152 -0.00152 2.01136 A32 1.17023 0.00052 0.00000 0.00128 0.00127 1.17150 A33 1.76352 0.00041 0.00000 0.00410 0.00410 1.76763 A34 1.50880 -0.00052 0.00000 -0.00237 -0.00237 1.50644 A35 1.80415 -0.00006 0.00000 0.00008 0.00008 1.80423 A36 1.49703 -0.00037 0.00000 0.00005 0.00005 1.49708 A37 1.58670 -0.00010 0.00000 0.00169 0.00170 1.58839 A38 1.90766 -0.00032 0.00000 -0.00128 -0.00128 1.90637 A39 1.58542 -0.00001 0.00000 -0.00024 -0.00024 1.58518 A40 1.59890 0.00013 0.00000 0.00483 0.00483 1.60372 D1 0.57700 -0.00019 0.00000 0.00321 0.00320 0.58020 D2 -2.80053 -0.00027 0.00000 0.00384 0.00383 -2.79670 D3 -3.00226 -0.00002 0.00000 0.00062 0.00061 -3.00164 D4 -0.09660 -0.00011 0.00000 0.00125 0.00125 -0.09536 D5 -1.75836 -0.00016 0.00000 -0.00332 -0.00332 -1.76168 D6 1.79923 -0.00030 0.00000 -0.00100 -0.00100 1.79823 D7 -0.00587 -0.00006 0.00000 0.00128 0.00128 -0.00459 D8 2.90871 -0.00002 0.00000 -0.00195 -0.00195 2.90676 D9 -2.91166 -0.00018 0.00000 -0.00014 -0.00014 -2.91181 D10 0.00291 -0.00014 0.00000 -0.00337 -0.00336 -0.00045 D11 1.02933 -0.00012 0.00000 -0.00402 -0.00403 1.02531 D12 3.00560 -0.00020 0.00000 -0.00379 -0.00379 3.00181 D13 -0.57286 0.00006 0.00000 -0.00690 -0.00690 -0.57976 D14 1.45516 -0.00015 0.00000 -0.00282 -0.00282 1.45235 D15 -1.88489 0.00003 0.00000 -0.00009 -0.00009 -1.88498 D16 0.09138 -0.00005 0.00000 0.00015 0.00015 0.09153 D17 2.79610 0.00021 0.00000 -0.00296 -0.00296 2.79314 D18 -1.45906 -0.00001 0.00000 0.00112 0.00112 -1.45794 D19 -0.85951 0.00020 0.00000 0.00128 0.00129 -0.85823 D20 -2.98867 -0.00020 0.00000 -0.00148 -0.00148 -2.99015 D21 -3.04001 0.00010 0.00000 0.00042 0.00042 -3.03959 D22 1.11401 -0.00030 0.00000 -0.00235 -0.00235 1.11167 D23 -0.46329 0.00000 0.00000 0.00034 0.00033 -0.46296 D24 -1.82278 0.00016 0.00000 0.00374 0.00373 -1.81904 D25 1.77651 0.00001 0.00000 0.00781 0.00781 1.78432 D26 -0.02204 0.00005 0.00000 0.00215 0.00215 -0.01989 D27 -1.38152 0.00022 0.00000 0.00555 0.00555 -1.37597 D28 2.21777 0.00007 0.00000 0.00962 0.00963 2.22739 D29 1.33241 -0.00001 0.00000 0.00257 0.00257 1.33498 D30 -0.02708 0.00016 0.00000 0.00597 0.00597 -0.02110 D31 -2.71098 0.00000 0.00000 0.01005 0.01005 -2.70093 D32 -2.25443 0.00013 0.00000 -0.00263 -0.00263 -2.25706 D33 2.66927 0.00030 0.00000 0.00077 0.00077 2.67004 D34 -0.01462 0.00015 0.00000 0.00484 0.00484 -0.00978 D35 2.05306 -0.00017 0.00000 -0.00265 -0.00266 2.05041 D36 -2.15511 0.00000 0.00000 -0.00427 -0.00427 -2.15938 D37 -0.21218 -0.00021 0.00000 -0.00758 -0.00759 -0.21977 D38 -1.03690 0.00019 0.00000 0.00377 0.00377 -1.03312 D39 1.86876 0.00011 0.00000 0.00440 0.00440 1.87316 D40 0.91495 -0.00013 0.00000 -0.00401 -0.00401 0.91094 D41 3.04799 -0.00010 0.00000 -0.00620 -0.00621 3.04178 D42 -1.22162 -0.00027 0.00000 -0.00759 -0.00759 -1.22921 D43 -1.19281 -0.00004 0.00000 -0.00260 -0.00260 -1.19541 D44 0.94023 -0.00001 0.00000 -0.00480 -0.00479 0.93543 D45 2.95380 -0.00018 0.00000 -0.00618 -0.00618 2.94762 D46 3.09143 0.00001 0.00000 -0.00184 -0.00184 3.08959 D47 -1.05872 0.00004 0.00000 -0.00404 -0.00404 -1.06276 D48 0.95486 -0.00013 0.00000 -0.00543 -0.00542 0.94944 D49 1.27813 0.00004 0.00000 0.00135 0.00136 1.27949 D50 -0.90237 -0.00005 0.00000 0.00049 0.00049 -0.90188 D51 1.24475 0.00027 0.00000 0.00205 0.00205 1.24681 D52 -0.88440 -0.00013 0.00000 -0.00071 -0.00071 -0.88512 D53 -2.90079 0.00012 0.00000 0.00212 0.00212 -2.89867 D54 -0.03108 -0.00001 0.00000 0.00178 0.00178 -0.02930 D55 1.76463 -0.00002 0.00000 0.00402 0.00402 1.76864 D56 -1.82221 0.00012 0.00000 -0.00119 -0.00119 -1.82340 Item Value Threshold Converged? Maximum Force 0.001204 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.013210 0.001800 NO RMS Displacement 0.003518 0.001200 NO Predicted change in Energy=-7.629108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113749 0.018265 0.095826 2 6 0 -0.023571 -0.184751 1.443713 3 6 0 1.083828 -0.211912 2.291856 4 6 0 2.356212 -0.042187 1.813404 5 6 0 2.211167 1.958336 0.866922 6 6 0 1.101019 1.990512 0.054992 7 1 0 -1.001447 -0.106951 1.882167 8 1 0 0.916564 -0.153547 3.351596 9 1 0 0.973315 -0.345853 -0.428674 10 1 0 -0.756961 0.163473 -0.516633 11 1 0 3.177164 0.061249 2.498662 12 1 0 2.627831 -0.395648 0.839907 13 1 0 3.186352 1.850682 0.430449 14 1 0 2.188741 2.431714 1.826772 15 1 0 1.217436 1.927451 -1.010554 16 1 0 0.210501 2.482627 0.388726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369990 0.000000 3 C 2.411759 1.395141 0.000000 4 C 2.825309 2.412543 1.369921 0.000000 5 C 2.959329 3.149534 2.830425 2.217873 0.000000 6 C 2.205930 2.815140 3.139191 2.966376 1.375752 7 H 2.109586 1.074493 2.127730 3.358987 3.951838 8 H 3.357688 2.127168 1.074445 2.109744 3.508511 9 H 1.070764 2.127338 2.726066 2.651703 2.918926 10 H 1.074396 2.121810 3.378909 3.893998 3.734373 11 H 3.893582 3.379074 2.121189 1.074355 2.682287 12 H 2.654354 2.727452 2.127407 1.070705 2.390728 13 H 3.593134 3.933611 3.484212 2.486896 1.073817 14 H 3.623051 3.447745 2.902739 2.479600 1.070468 15 H 2.467224 3.467697 3.937085 3.626435 2.124470 16 H 2.483592 2.877967 3.412498 3.606726 2.122785 6 7 8 9 10 6 C 0.000000 7 H 3.486873 0.000000 8 H 3.936827 2.416642 0.000000 9 H 2.389318 3.049056 3.785583 0.000000 10 H 2.667755 2.426344 4.226628 1.805825 0.000000 11 H 3.742186 4.227192 2.425685 3.686730 4.957801 12 H 2.939559 3.786993 3.048873 2.085474 3.689124 13 H 2.123472 4.845356 4.207370 3.234252 4.392421 14 H 2.125323 4.077400 3.259923 3.778779 4.394727 15 H 1.073740 4.174933 4.842461 2.359256 2.693292 16 H 1.070784 3.225694 4.028217 3.041435 2.670980 11 12 13 14 15 11 H 0.000000 12 H 1.806097 0.000000 13 H 2.734896 2.350660 0.000000 14 H 2.654717 3.026662 1.811779 0.000000 15 H 4.431460 3.287889 2.441110 3.041074 0.000000 16 H 4.372184 3.785699 3.042497 2.446222 1.811110 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418062 -1.410905 0.501607 2 6 0 -1.287427 -0.706287 -0.288703 3 6 0 -1.296345 0.688806 -0.296152 4 6 0 -0.440445 1.414291 0.489843 5 6 0 1.533070 0.693620 -0.220674 6 6 0 1.527196 -0.681977 -0.240525 7 1 0 -1.816544 -1.225002 -1.066845 8 1 0 -1.831859 1.191554 -1.080308 9 1 0 -0.116859 -1.033348 1.457255 10 1 0 -0.340534 -2.477296 0.396130 11 1 0 -0.377780 2.480306 0.371836 12 1 0 -0.138092 1.052008 1.450959 13 1 0 2.036790 1.211908 0.573508 14 1 0 1.427217 1.244596 -1.132333 15 1 0 2.042300 -1.228747 0.526697 16 1 0 1.407436 -1.201267 -1.169273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4407803 3.6244189 2.3554607 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5347166832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603182366 A.U. after 11 cycles Convg = 0.4353D-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 -0.000315696 -0.000548712 0.000452302 2 6 0.000040124 -0.000015062 -0.000301094 3 6 0.000532674 -0.000149335 -0.000181760 4 6 -0.000582697 -0.000669692 0.000335089 5 6 -0.000567198 -0.000379921 -0.000511988 6 6 0.000790427 0.000635558 0.000318295 7 1 0.000149728 -0.000028475 0.000271923 8 1 -0.000236269 0.000043838 -0.000018666 9 1 0.000064484 0.000250301 -0.000119649 10 1 0.000038344 0.000018195 0.000078220 11 1 -0.000002846 0.000170060 -0.000139392 12 1 0.000066048 0.000250119 -0.000105987 13 1 0.000062923 0.000143589 0.000238752 14 1 0.000005778 0.000243107 -0.000026565 15 1 -0.000056986 -0.000162711 0.000009282 16 1 0.000011163 0.000199143 -0.000298762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790427 RMS 0.000305045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000537858 RMS 0.000126754 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 Eigenvalues --- -0.03767 0.00250 0.01447 0.01828 0.01891 Eigenvalues --- 0.01966 0.02711 0.03961 0.04285 0.04577 Eigenvalues --- 0.04807 0.05417 0.05769 0.05881 0.06796 Eigenvalues --- 0.07161 0.07606 0.07698 0.08393 0.08803 Eigenvalues --- 0.09284 0.09917 0.10118 0.14083 0.15164 Eigenvalues --- 0.15896 0.16853 0.18445 0.30898 0.32583 Eigenvalues --- 0.34032 0.35265 0.36014 0.36018 0.36246 Eigenvalues --- 0.36267 0.37042 0.37217 0.37228 0.37230 Eigenvalues --- 0.38626 0.454231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06953 -0.00141 -0.00234 0.04295 0.00034 R6 R7 R8 R9 R10 1 -0.07805 0.00008 0.43594 -0.00529 -0.00839 R11 R12 R13 R14 R15 1 0.11697 -0.11203 0.09689 -0.00334 -0.01539 R16 R17 R18 R19 A1 1 0.14331 -0.00498 -0.00523 0.35875 0.05628 A2 A3 A4 A5 A6 1 -0.00114 0.01012 0.03149 0.00936 -0.03396 A7 A8 A9 A10 A11 1 0.02426 -0.02885 0.01750 -0.05924 0.01379 A12 A13 A14 A15 A16 1 0.03554 -0.05741 0.04043 0.02363 0.05616 A17 A18 A19 A20 A21 1 -0.16599 -0.01991 -0.07384 -0.00139 0.04000 A22 A23 A24 A25 A26 1 0.02680 -0.06304 -0.16365 0.03816 0.01379 A27 A28 A29 A30 A31 1 0.00357 0.05266 -0.04123 -0.12638 0.00888 A32 A33 A34 A35 A36 1 0.11423 -0.06134 -0.09495 0.00618 -0.15490 A37 A38 A39 A40 D1 1 -0.14890 0.00420 -0.04862 -0.10663 -0.18770 D2 D3 D4 D5 D6 1 -0.15854 -0.01431 0.01486 0.12514 -0.03613 D7 D8 D9 D10 D11 1 -0.00364 0.06282 -0.03830 0.02816 0.03582 D12 D13 D14 D15 D16 1 0.05035 0.24730 0.01783 -0.02502 -0.01049 D17 D18 D19 D20 D21 1 0.18645 -0.04301 0.01756 0.01015 0.01128 D22 D23 D24 D25 D26 1 0.00387 -0.01309 0.02670 -0.13437 -0.02729 D27 D28 D29 D30 D31 1 0.01250 -0.14857 -0.09915 -0.05936 -0.22043 D32 D33 D34 D35 D36 1 0.17401 0.21381 0.05274 -0.00298 -0.00304 D37 D38 D39 D40 D41 1 -0.00274 -0.05067 -0.02150 0.03368 0.01809 D42 D43 D44 D45 D46 1 0.02153 -0.00271 -0.01830 -0.01486 0.00867 D47 D48 D49 D50 D51 1 -0.00692 -0.00349 -0.02063 -0.02691 0.02179 D52 D53 D54 D55 D56 1 0.01439 -0.01640 -0.02955 -0.11561 0.15756 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03545 -0.06953 0.00036 -0.03767 2 R2 -0.01365 -0.00141 -0.00020 0.00250 3 R3 -0.00892 -0.00234 -0.00019 0.01447 4 R4 -0.05541 0.04295 -0.00001 0.01828 5 R5 -0.01172 0.00034 -0.00005 0.01891 6 R6 0.03922 -0.07805 -0.00011 0.01966 7 R7 -0.01175 0.00008 -0.00005 0.02711 8 R8 0.01886 0.43594 -0.00001 0.03961 9 R9 -0.00895 -0.00529 -0.00014 0.04285 10 R10 -0.01057 -0.00839 -0.00001 0.04577 11 R11 0.26859 0.11697 -0.00020 0.04807 12 R12 0.02211 -0.11203 -0.00003 0.05417 13 R13 0.31036 0.09689 -0.00005 0.05769 14 R14 0.00260 -0.00334 0.00003 0.05881 15 R15 0.00097 -0.01539 0.00005 0.06796 16 R16 0.22241 0.14331 -0.00024 0.07161 17 R17 0.00255 -0.00498 0.00010 0.07606 18 R18 0.00053 -0.00523 0.00012 0.07698 19 R19 -0.07608 0.35875 -0.00013 0.08393 20 A1 -0.06203 0.05628 0.00040 0.08803 21 A2 -0.01101 -0.00114 -0.00006 0.09284 22 A3 -0.00238 0.01012 0.00012 0.09917 23 A4 -0.04509 0.03149 0.00034 0.10118 24 A5 0.00456 0.00936 0.00030 0.14083 25 A6 0.02387 -0.03396 -0.00020 0.15164 26 A7 -0.04039 0.02426 -0.00053 0.15896 27 A8 0.02119 -0.02885 0.00033 0.16853 28 A9 0.00292 0.01750 -0.00008 0.18445 29 A10 0.08821 -0.05924 0.00001 0.30898 30 A11 -0.01514 0.01379 -0.00011 0.32583 31 A12 -0.04975 0.03554 -0.00007 0.34032 32 A13 0.09149 -0.05741 -0.00024 0.35265 33 A14 -0.07266 0.04043 0.00003 0.36014 34 A15 -0.00905 0.02363 0.00000 0.36018 35 A16 -0.05409 0.05616 -0.00001 0.36246 36 A17 0.13198 -0.16599 -0.00009 0.36267 37 A18 -0.04432 -0.01991 0.00006 0.37042 38 A19 0.07711 -0.07384 -0.00007 0.37217 39 A20 -0.04631 -0.00139 0.00001 0.37228 40 A21 -0.00756 0.04000 0.00003 0.37230 41 A22 -0.01214 0.02680 -0.00063 0.38626 42 A23 0.11243 -0.06304 -0.00038 0.45423 43 A24 0.10951 -0.16365 0.000001000.00000 44 A25 -0.05503 0.03816 0.000001000.00000 45 A26 0.00099 0.01379 0.000001000.00000 46 A27 -0.02782 0.00357 0.000001000.00000 47 A28 0.01124 0.05266 0.000001000.00000 48 A29 0.07594 -0.04123 0.000001000.00000 49 A30 0.09655 -0.12638 0.000001000.00000 50 A31 -0.06768 0.00888 0.000001000.00000 51 A32 -0.13576 0.11423 0.000001000.00000 52 A33 0.11080 -0.06134 0.000001000.00000 53 A34 0.15865 -0.09495 0.000001000.00000 54 A35 -0.09387 0.00618 0.000001000.00000 55 A36 0.15893 -0.15490 0.000001000.00000 56 A37 0.13883 -0.14890 0.000001000.00000 57 A38 -0.00777 0.00420 0.000001000.00000 58 A39 0.06709 -0.04862 0.000001000.00000 59 A40 0.12518 -0.10663 0.000001000.00000 60 D1 0.25985 -0.18770 0.000001000.00000 61 D2 0.18142 -0.15854 0.000001000.00000 62 D3 0.06171 -0.01431 0.000001000.00000 63 D4 -0.01673 0.01486 0.000001000.00000 64 D5 -0.22037 0.12514 0.000001000.00000 65 D6 -0.03105 -0.03613 0.000001000.00000 66 D7 0.00282 -0.00364 0.000001000.00000 67 D8 -0.07768 0.06282 0.000001000.00000 68 D9 0.08341 -0.03830 0.000001000.00000 69 D10 0.00292 0.02816 0.000001000.00000 70 D11 -0.02587 0.03582 0.000001000.00000 71 D12 -0.06049 0.05035 0.000001000.00000 72 D13 -0.25641 0.24730 0.000001000.00000 73 D14 -0.04987 0.01783 0.000001000.00000 74 D15 0.05270 -0.02502 0.000001000.00000 75 D16 0.01808 -0.01049 0.000001000.00000 76 D17 -0.17785 0.18645 0.000001000.00000 77 D18 0.02870 -0.04301 0.000001000.00000 78 D19 -0.03066 0.01756 0.000001000.00000 79 D20 -0.04414 0.01015 0.000001000.00000 80 D21 -0.02210 0.01128 0.000001000.00000 81 D22 -0.03558 0.00387 0.000001000.00000 82 D23 0.05648 -0.01309 0.000001000.00000 83 D24 -0.03104 0.02670 0.000001000.00000 84 D25 0.19197 -0.13437 0.000001000.00000 85 D26 0.01589 -0.02729 0.000001000.00000 86 D27 -0.07163 0.01250 0.000001000.00000 87 D28 0.15137 -0.14857 0.000001000.00000 88 D29 0.11967 -0.09915 0.000001000.00000 89 D30 0.03216 -0.05936 0.000001000.00000 90 D31 0.25516 -0.22043 0.000001000.00000 91 D32 -0.08185 0.17401 0.000001000.00000 92 D33 -0.16937 0.21381 0.000001000.00000 93 D34 0.05363 0.05274 0.000001000.00000 94 D35 -0.00067 -0.00298 0.000001000.00000 95 D36 -0.02831 -0.00304 0.000001000.00000 96 D37 -0.07686 -0.00274 0.000001000.00000 97 D38 0.01866 -0.05067 0.000001000.00000 98 D39 -0.05978 -0.02150 0.000001000.00000 99 D40 -0.02144 0.03368 0.000001000.00000 100 D41 -0.02523 0.01809 0.000001000.00000 101 D42 -0.08614 0.02153 0.000001000.00000 102 D43 0.00634 -0.00271 0.000001000.00000 103 D44 0.00255 -0.01830 0.000001000.00000 104 D45 -0.05836 -0.01486 0.000001000.00000 105 D46 -0.02448 0.00867 0.000001000.00000 106 D47 -0.02828 -0.00692 0.000001000.00000 107 D48 -0.08919 -0.00349 0.000001000.00000 108 D49 0.00378 -0.02063 0.000001000.00000 109 D50 0.01234 -0.02691 0.000001000.00000 110 D51 -0.04763 0.02179 0.000001000.00000 111 D52 -0.06110 0.01439 0.000001000.00000 112 D53 -0.01319 -0.01640 0.000001000.00000 113 D54 0.03419 -0.02955 0.000001000.00000 114 D55 0.09738 -0.11561 0.000001000.00000 115 D56 -0.10414 0.15756 0.000001000.00000 RFO step: Lambda0=3.528944999D-06 Lambda=-3.01085627D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00700797 RMS(Int)= 0.00003444 Iteration 2 RMS(Cart)= 0.00003779 RMS(Int)= 0.00001322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58891 -0.00019 0.00000 0.00097 0.00098 2.58989 R2 2.02345 0.00004 0.00000 0.00051 0.00053 2.02398 R3 2.03031 -0.00007 0.00000 -0.00018 -0.00018 2.03013 R4 2.63643 -0.00028 0.00000 -0.00247 -0.00246 2.63397 R5 2.03050 -0.00003 0.00000 -0.00009 -0.00009 2.03041 R6 2.58877 -0.00048 0.00000 -0.00110 -0.00111 2.58767 R7 2.03041 0.00002 0.00000 0.00015 0.00015 2.03056 R8 4.19117 0.00017 0.00000 -0.00253 -0.00255 4.18862 R9 2.03024 -0.00007 0.00000 -0.00022 -0.00022 2.03002 R10 2.02334 0.00002 0.00000 -0.00010 -0.00010 2.02324 R11 4.68576 0.00020 0.00000 0.00033 0.00034 4.68611 R12 2.59979 -0.00054 0.00000 -0.00067 -0.00067 2.59912 R13 4.51782 -0.00009 0.00000 -0.00704 -0.00705 4.51078 R14 2.02922 -0.00005 0.00000 -0.00037 -0.00037 2.02885 R15 2.02289 0.00003 0.00000 0.00011 0.00012 2.02301 R16 4.51516 0.00003 0.00000 -0.00709 -0.00709 4.50806 R17 2.02908 -0.00001 0.00000 0.00017 0.00017 2.02924 R18 2.02349 -0.00001 0.00000 -0.00008 -0.00008 2.02341 R19 4.16860 0.00045 0.00000 -0.00598 -0.00598 4.16262 A1 2.10832 -0.00002 0.00000 0.00036 0.00036 2.10868 A2 2.09399 0.00000 0.00000 -0.00072 -0.00072 2.09327 A3 2.00127 0.00003 0.00000 -0.00075 -0.00075 2.00051 A4 2.11934 -0.00004 0.00000 0.00045 0.00044 2.11978 A5 2.07369 0.00032 0.00000 0.00269 0.00269 2.07638 A6 2.06658 -0.00028 0.00000 -0.00311 -0.00311 2.06347 A7 2.12059 0.00001 0.00000 -0.00006 -0.00007 2.12051 A8 2.06574 -0.00025 0.00000 -0.00212 -0.00212 2.06362 A9 2.07412 0.00023 0.00000 0.00172 0.00172 2.07584 A10 1.77221 0.00017 0.00000 0.00015 0.00013 1.77234 A11 2.09312 0.00000 0.00000 0.00051 0.00051 2.09363 A12 2.10862 0.00005 0.00000 0.00086 0.00086 2.10948 A13 1.62983 0.00015 0.00000 -0.00420 -0.00421 1.62562 A14 1.80835 -0.00014 0.00000 0.00004 0.00004 1.80839 A15 2.00188 -0.00002 0.00000 -0.00044 -0.00044 2.00144 A16 1.52289 -0.00011 0.00000 0.00379 0.00381 1.52670 A17 1.92986 -0.00015 0.00000 -0.00140 -0.00141 1.92845 A18 1.90257 0.00008 0.00000 0.00073 0.00069 1.90327 A19 1.59444 -0.00008 0.00000 -0.00377 -0.00376 1.59068 A20 1.72844 0.00009 0.00000 -0.00410 -0.00412 1.72432 A21 2.08895 0.00013 0.00000 0.00198 0.00199 2.09094 A22 2.09663 -0.00006 0.00000 -0.00004 -0.00003 2.09660 A23 1.30614 -0.00006 0.00000 0.00031 0.00034 1.30647 A24 2.03667 0.00003 0.00000 0.00328 0.00328 2.03994 A25 2.01288 -0.00007 0.00000 -0.00141 -0.00141 2.01147 A26 1.71098 -0.00013 0.00000 0.00576 0.00574 1.71672 A27 2.09071 0.00008 0.00000 -0.00175 -0.00174 2.08897 A28 2.09197 0.00003 0.00000 0.00201 0.00201 2.09398 A29 1.31552 0.00001 0.00000 -0.00317 -0.00314 1.31238 A30 2.05787 0.00009 0.00000 -0.00148 -0.00151 2.05636 A31 2.01136 -0.00009 0.00000 -0.00162 -0.00163 2.00974 A32 1.17150 0.00021 0.00000 0.00016 0.00016 1.17166 A33 1.76763 0.00017 0.00000 0.00475 0.00473 1.77235 A34 1.50644 -0.00021 0.00000 -0.00104 -0.00105 1.50539 A35 1.80423 -0.00001 0.00000 -0.00134 -0.00133 1.80290 A36 1.49708 -0.00013 0.00000 -0.00253 -0.00252 1.49456 A37 1.58839 0.00002 0.00000 0.00142 0.00143 1.58983 A38 1.90637 -0.00017 0.00000 0.00004 -0.00001 1.90636 A39 1.58518 0.00001 0.00000 0.00347 0.00348 1.58866 A40 1.60372 0.00010 0.00000 -0.00065 -0.00061 1.60311 D1 0.58020 -0.00005 0.00000 0.00351 0.00352 0.58372 D2 -2.79670 -0.00010 0.00000 0.00323 0.00322 -2.79348 D3 -3.00164 -0.00002 0.00000 0.00041 0.00044 -3.00121 D4 -0.09536 -0.00007 0.00000 0.00013 0.00014 -0.09522 D5 -1.76168 -0.00008 0.00000 -0.00493 -0.00491 -1.76658 D6 1.79823 -0.00010 0.00000 -0.00198 -0.00197 1.79626 D7 -0.00459 -0.00003 0.00000 0.00351 0.00350 -0.00109 D8 2.90676 -0.00003 0.00000 0.00143 0.00142 2.90818 D9 -2.91181 -0.00006 0.00000 0.00303 0.00304 -2.90877 D10 -0.00045 -0.00006 0.00000 0.00095 0.00096 0.00051 D11 1.02531 -0.00006 0.00000 -0.00288 -0.00289 1.02242 D12 3.00181 -0.00011 0.00000 -0.00249 -0.00250 2.99932 D13 -0.57976 -0.00002 0.00000 -0.00016 -0.00016 -0.57992 D14 1.45235 -0.00007 0.00000 -0.00447 -0.00450 1.44785 D15 -1.88498 0.00001 0.00000 -0.00030 -0.00029 -1.88527 D16 0.09153 -0.00004 0.00000 0.00010 0.00009 0.09162 D17 2.79314 0.00005 0.00000 0.00242 0.00243 2.79557 D18 -1.45794 0.00000 0.00000 -0.00189 -0.00191 -1.45984 D19 -0.85823 0.00002 0.00000 -0.01144 -0.01143 -0.86966 D20 -2.99015 -0.00011 0.00000 -0.01218 -0.01218 -3.00232 D21 -3.03959 0.00000 0.00000 -0.01208 -0.01208 -3.05167 D22 1.11167 -0.00012 0.00000 -0.01282 -0.01282 1.09885 D23 -0.46296 0.00002 0.00000 0.01097 0.01100 -0.45196 D24 -1.81904 0.00008 0.00000 0.01146 0.01148 -1.80756 D25 1.78432 0.00005 0.00000 0.01520 0.01521 1.79953 D26 -0.01989 0.00005 0.00000 0.00953 0.00953 -0.01036 D27 -1.37597 0.00011 0.00000 0.01002 0.01001 -1.36596 D28 2.22739 0.00007 0.00000 0.01376 0.01374 2.24114 D29 1.33498 0.00003 0.00000 0.00771 0.00772 1.34270 D30 -0.02110 0.00009 0.00000 0.00820 0.00820 -0.01290 D31 -2.70093 0.00006 0.00000 0.01194 0.01193 -2.68899 D32 -2.25706 -0.00002 0.00000 0.00872 0.00875 -2.24831 D33 2.67004 0.00004 0.00000 0.00921 0.00923 2.67927 D34 -0.00978 0.00000 0.00000 0.01295 0.01296 0.00318 D35 2.05041 -0.00013 0.00000 -0.01323 -0.01324 2.03717 D36 -2.15938 -0.00001 0.00000 -0.01636 -0.01637 -2.17576 D37 -0.21977 -0.00011 0.00000 -0.01957 -0.01956 -0.23933 D38 -1.03312 0.00009 0.00000 0.00179 0.00181 -1.03131 D39 1.87316 0.00004 0.00000 0.00151 0.00152 1.87468 D40 0.91094 -0.00011 0.00000 -0.01507 -0.01506 0.89588 D41 3.04178 -0.00006 0.00000 -0.01549 -0.01549 3.02630 D42 -1.22921 -0.00014 0.00000 -0.01699 -0.01699 -1.24619 D43 -1.19541 -0.00006 0.00000 -0.01544 -0.01544 -1.21085 D44 0.93543 -0.00001 0.00000 -0.01586 -0.01586 0.91957 D45 2.94762 -0.00009 0.00000 -0.01736 -0.01736 2.93026 D46 3.08959 -0.00004 0.00000 -0.01438 -0.01437 3.07522 D47 -1.06276 0.00001 0.00000 -0.01480 -0.01480 -1.07755 D48 0.94944 -0.00007 0.00000 -0.01630 -0.01630 0.93314 D49 1.27949 -0.00003 0.00000 -0.01071 -0.01070 1.26879 D50 -0.90188 -0.00005 0.00000 -0.01135 -0.01134 -0.91322 D51 1.24681 0.00005 0.00000 -0.01104 -0.01104 1.23577 D52 -0.88512 -0.00007 0.00000 -0.01178 -0.01178 -0.89690 D53 -2.89867 0.00001 0.00000 -0.01031 -0.01030 -2.90897 D54 -0.02930 0.00003 0.00000 0.01498 0.01497 -0.01432 D55 1.76864 0.00004 0.00000 0.01172 0.01170 1.78034 D56 -1.82340 -0.00002 0.00000 0.01273 0.01272 -1.81067 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.035611 0.001800 NO RMS Displacement 0.007005 0.001200 NO Predicted change in Energy=-1.333813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111408 0.021889 0.098735 2 6 0 -0.022209 -0.184252 1.447048 3 6 0 1.086303 -0.215342 2.291454 4 6 0 2.356825 -0.042616 1.810810 5 6 0 2.207133 1.958874 0.870271 6 6 0 1.103927 1.987758 0.049408 7 1 0 -0.997413 -0.106275 1.891271 8 1 0 0.919549 -0.160518 3.351543 9 1 0 0.967326 -0.345080 -0.430300 10 1 0 -0.761262 0.170311 -0.509985 11 1 0 3.179461 0.059946 2.493995 12 1 0 2.626957 -0.390653 0.835004 13 1 0 3.186979 1.855396 0.443826 14 1 0 2.174637 2.430384 1.830822 15 1 0 1.230768 1.918512 -1.014653 16 1 0 0.211510 2.485126 0.369881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370509 0.000000 3 C 2.411372 1.393839 0.000000 4 C 2.824403 2.410847 1.369336 0.000000 5 C 2.956220 3.145732 2.829000 2.216524 0.000000 6 C 2.202763 2.817660 3.143363 2.965586 1.375396 7 H 2.111657 1.074447 2.124597 3.355806 3.946694 8 H 3.356654 2.124752 1.074524 2.110337 3.508049 9 H 1.071047 2.128258 2.727441 2.654197 2.921782 10 H 1.074301 2.121766 3.377911 3.892799 3.730339 11 H 3.892515 3.377340 2.120877 1.074241 2.681013 12 H 2.653350 2.726771 2.127345 1.070653 2.387000 13 H 3.597217 3.932621 3.480593 2.481985 1.073621 14 H 3.613570 3.436530 2.897675 2.479782 1.070531 15 H 2.467748 3.471534 3.937582 3.619015 2.123172 16 H 2.480136 2.887991 3.427861 3.614986 2.123639 6 7 8 9 10 6 C 0.000000 7 H 3.491857 0.000000 8 H 3.943752 2.410411 0.000000 9 H 2.385563 3.050725 3.786646 0.000000 10 H 2.663637 2.428641 4.224449 1.805545 0.000000 11 H 3.741699 4.223409 2.427179 3.689050 4.956347 12 H 2.931487 3.785845 3.049783 2.087449 3.688319 13 H 2.124192 4.842766 4.202376 3.245466 4.397485 14 H 2.125035 4.062043 3.255858 3.778025 4.382557 15 H 1.073830 4.184370 4.845915 2.352599 2.697977 16 H 1.070741 3.239056 4.048587 3.036711 2.660605 11 12 13 14 15 11 H 0.000000 12 H 1.805700 0.000000 13 H 2.725232 2.347633 0.000000 14 H 2.658655 3.025640 1.810858 0.000000 15 H 4.422928 3.271516 2.440882 3.041321 0.000000 16 H 4.382019 3.784286 3.042276 2.447695 1.810214 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403743 1.414705 0.497732 2 6 0 1.281555 0.715599 -0.289030 3 6 0 1.304343 -0.678049 -0.292212 4 6 0 0.451909 -1.409280 0.491201 5 6 0 -1.523760 -0.706362 -0.226867 6 6 0 -1.535197 0.668963 -0.234761 7 1 0 1.808118 1.234257 -1.068877 8 1 0 1.847917 -1.175819 -1.074103 9 1 0 0.106694 1.039214 1.455808 10 1 0 0.316394 2.479784 0.387735 11 1 0 0.398342 -2.475869 0.374965 12 1 0 0.140584 -1.047951 1.449750 13 1 0 -2.023323 -1.239627 0.559725 14 1 0 -1.406416 -1.247980 -1.142792 15 1 0 -2.054366 1.200980 0.540179 16 1 0 -1.429504 1.199554 -1.158768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4466679 3.6257253 2.3559282 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5986044205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603195418 A.U. after 14 cycles Convg = 0.4338D-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 -0.000294102 -0.000400629 0.000351259 2 6 -0.000429585 -0.000119617 -0.000647440 3 6 0.000177186 0.000041309 0.000403799 4 6 0.000376221 -0.000184818 -0.000128880 5 6 0.000031958 -0.000535583 0.000590588 6 6 0.000170239 0.000358270 -0.000283693 7 1 -0.000087482 -0.000007139 -0.000161140 8 1 0.000080330 0.000001828 -0.000005090 9 1 -0.000083516 0.000136862 0.000114585 10 1 -0.000031119 -0.000005876 0.000005609 11 1 0.000066644 0.000104799 -0.000043695 12 1 0.000006959 -0.000047168 -0.000041876 13 1 0.000069989 0.000115223 -0.000003080 14 1 -0.000013955 0.000464589 -0.000132738 15 1 -0.000064560 -0.000054241 -0.000009292 16 1 0.000024793 0.000132191 -0.000008916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647440 RMS 0.000234074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000720336 RMS 0.000111061 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.03821 0.00204 0.01486 0.01823 0.01885 Eigenvalues --- 0.01982 0.02718 0.03962 0.04259 0.04576 Eigenvalues --- 0.04788 0.05430 0.05760 0.05876 0.06798 Eigenvalues --- 0.07089 0.07563 0.07682 0.08382 0.08612 Eigenvalues --- 0.09253 0.09890 0.10058 0.13935 0.15181 Eigenvalues --- 0.15798 0.16816 0.18443 0.30906 0.32557 Eigenvalues --- 0.34010 0.35241 0.36014 0.36018 0.36246 Eigenvalues --- 0.36267 0.37040 0.37217 0.37228 0.37230 Eigenvalues --- 0.38495 0.454531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06887 -0.00085 -0.00246 0.04234 0.00027 R6 R7 R8 R9 R10 1 -0.08013 0.00017 0.44103 -0.00540 -0.00795 R11 R12 R13 R14 R15 1 0.12066 -0.11437 0.10211 -0.00335 -0.01533 R16 R17 R18 R19 A1 1 0.14867 -0.00522 -0.00517 0.35872 0.05226 A2 A3 A4 A5 A6 1 0.00184 0.01030 0.03025 0.01180 -0.03544 A7 A8 A9 A10 A11 1 0.02348 -0.03018 0.01797 -0.05596 0.01410 A12 A13 A14 A15 A16 1 0.03442 -0.05348 0.03863 0.02309 0.05429 A17 A18 A19 A20 A21 1 -0.16612 -0.01981 -0.07409 -0.00071 0.04180 A22 A23 A24 A25 A26 1 0.02809 -0.06243 -0.16528 0.03480 0.01094 A27 A28 A29 A30 A31 1 0.00615 0.04972 -0.03809 -0.12518 0.00998 A32 A33 A34 A35 A36 1 0.11183 -0.05832 -0.09207 0.00261 -0.15446 A37 A38 A39 A40 D1 1 -0.14951 0.00304 -0.04855 -0.10582 -0.18481 D2 D3 D4 D5 D6 1 -0.15709 -0.01486 0.01286 0.12008 -0.03865 D7 D8 D9 D10 D11 1 -0.00166 0.05605 -0.03525 0.02245 0.03241 D12 D13 D14 D15 D16 1 0.04717 0.24176 0.01462 -0.01947 -0.00472 D17 D18 D19 D20 D21 1 0.18988 -0.03727 0.01854 0.00912 0.01124 D22 D23 D24 D25 D26 1 0.00182 -0.01301 0.02465 -0.13719 -0.02755 D27 D28 D29 D30 D31 1 0.01012 -0.15173 -0.09858 -0.06092 -0.22276 D32 D33 D34 D35 D36 1 0.17425 0.21191 0.05007 0.00022 0.00327 D37 D38 D39 D40 D41 1 0.00705 -0.05223 -0.02451 0.03420 0.02108 D42 D43 D44 D45 D46 1 0.02523 0.00174 -0.01138 -0.00724 0.01222 D47 D48 D49 D50 D51 1 -0.00090 0.00324 -0.01882 -0.02612 0.02220 D52 D53 D54 D55 D56 1 0.01278 -0.01516 -0.03102 -0.11659 0.15624 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03560 -0.06887 -0.00005 -0.03821 2 R2 -0.01350 -0.00085 -0.00007 0.00204 3 R3 -0.00891 -0.00246 0.00006 0.01486 4 R4 -0.05566 0.04234 0.00000 0.01823 5 R5 -0.01166 0.00027 -0.00001 0.01885 6 R6 0.03902 -0.08013 0.00009 0.01982 7 R7 -0.01161 0.00017 0.00004 0.02718 8 R8 0.01685 0.44103 -0.00003 0.03962 9 R9 -0.00895 -0.00540 -0.00015 0.04259 10 R10 -0.01051 -0.00795 0.00003 0.04576 11 R11 0.26589 0.12066 -0.00011 0.04788 12 R12 0.02170 -0.11437 0.00011 0.05430 13 R13 0.30503 0.10211 -0.00003 0.05760 14 R14 0.00244 -0.00335 0.00006 0.05876 15 R15 0.00110 -0.01533 0.00002 0.06798 16 R16 0.21779 0.14867 -0.00012 0.07089 17 R17 0.00258 -0.00522 0.00011 0.07563 18 R18 0.00050 -0.00517 0.00008 0.07682 19 R19 -0.07841 0.35872 -0.00004 0.08382 20 A1 -0.06237 0.05226 -0.00016 0.08612 21 A2 -0.01101 0.00184 -0.00008 0.09253 22 A3 -0.00250 0.01030 0.00019 0.09890 23 A4 -0.04481 0.03025 0.00035 0.10058 24 A5 0.00560 0.01180 0.00024 0.13935 25 A6 0.02276 -0.03544 0.00026 0.15181 26 A7 -0.03990 0.02348 0.00007 0.15798 27 A8 0.02012 -0.03018 0.00001 0.16816 28 A9 0.00334 0.01797 0.00026 0.18443 29 A10 0.08733 -0.05596 0.00008 0.30906 30 A11 -0.01485 0.01410 0.00018 0.32557 31 A12 -0.04870 0.03442 -0.00018 0.34010 32 A13 0.08936 -0.05348 0.00019 0.35241 33 A14 -0.07191 0.03863 -0.00003 0.36014 34 A15 -0.00910 0.02309 -0.00001 0.36018 35 A16 -0.05235 0.05429 0.00000 0.36246 36 A17 0.13051 -0.16612 0.00001 0.36267 37 A18 -0.04406 -0.01981 -0.00040 0.37040 38 A19 0.07558 -0.07409 0.00009 0.37217 39 A20 -0.04750 -0.00071 -0.00001 0.37228 40 A21 -0.00685 0.04180 -0.00001 0.37230 41 A22 -0.01217 0.02809 0.00016 0.38495 42 A23 0.11185 -0.06243 0.00079 0.45453 43 A24 0.11002 -0.16528 0.000001000.00000 44 A25 -0.05474 0.03480 0.000001000.00000 45 A26 0.00315 0.01094 0.000001000.00000 46 A27 -0.02858 0.00615 0.000001000.00000 47 A28 0.01181 0.04972 0.000001000.00000 48 A29 0.07408 -0.03809 0.000001000.00000 49 A30 0.09512 -0.12518 0.000001000.00000 50 A31 -0.06809 0.00998 0.000001000.00000 51 A32 -0.13479 0.11183 0.000001000.00000 52 A33 0.11166 -0.05832 0.000001000.00000 53 A34 0.15719 -0.09207 0.000001000.00000 54 A35 -0.09347 0.00261 0.000001000.00000 55 A36 0.15690 -0.15446 0.000001000.00000 56 A37 0.13839 -0.14951 0.000001000.00000 57 A38 -0.00759 0.00304 0.000001000.00000 58 A39 0.06762 -0.04855 0.000001000.00000 59 A40 0.12448 -0.10582 0.000001000.00000 60 D1 0.25934 -0.18481 0.000001000.00000 61 D2 0.18160 -0.15709 0.000001000.00000 62 D3 0.06144 -0.01486 0.000001000.00000 63 D4 -0.01629 0.01286 0.000001000.00000 64 D5 -0.22048 0.12008 0.000001000.00000 65 D6 -0.03143 -0.03865 0.000001000.00000 66 D7 0.00414 -0.00166 0.000001000.00000 67 D8 -0.07611 0.05605 0.000001000.00000 68 D9 0.08347 -0.03525 0.000001000.00000 69 D10 0.00322 0.02245 0.000001000.00000 70 D11 -0.02684 0.03241 0.000001000.00000 71 D12 -0.06098 0.04717 0.000001000.00000 72 D13 -0.25487 0.24176 0.000001000.00000 73 D14 -0.05128 0.01462 0.000001000.00000 74 D15 0.05184 -0.01947 0.000001000.00000 75 D16 0.01770 -0.00472 0.000001000.00000 76 D17 -0.17618 0.18988 0.000001000.00000 77 D18 0.02740 -0.03727 0.000001000.00000 78 D19 -0.03453 0.01854 0.000001000.00000 79 D20 -0.04827 0.00912 0.000001000.00000 80 D21 -0.02622 0.01124 0.000001000.00000 81 D22 -0.03996 0.00182 0.000001000.00000 82 D23 0.05999 -0.01301 0.000001000.00000 83 D24 -0.02630 0.02465 0.000001000.00000 84 D25 0.19676 -0.13719 0.000001000.00000 85 D26 0.01931 -0.02755 0.000001000.00000 86 D27 -0.06698 0.01012 0.000001000.00000 87 D28 0.15608 -0.15173 0.000001000.00000 88 D29 0.12181 -0.09858 0.000001000.00000 89 D30 0.03552 -0.06092 0.000001000.00000 90 D31 0.25858 -0.22276 0.000001000.00000 91 D32 -0.07800 0.17425 0.000001000.00000 92 D33 -0.16429 0.21191 0.000001000.00000 93 D34 0.05877 0.05007 0.000001000.00000 94 D35 -0.00608 0.00022 0.000001000.00000 95 D36 -0.03462 0.00327 0.000001000.00000 96 D37 -0.08516 0.00705 0.000001000.00000 97 D38 0.01946 -0.05223 0.000001000.00000 98 D39 -0.05828 -0.02451 0.000001000.00000 99 D40 -0.02731 0.03420 0.000001000.00000 100 D41 -0.03157 0.02108 0.000001000.00000 101 D42 -0.09240 0.02523 0.000001000.00000 102 D43 0.00012 0.00174 0.000001000.00000 103 D44 -0.00413 -0.01138 0.000001000.00000 104 D45 -0.06497 -0.00724 0.000001000.00000 105 D46 -0.03012 0.01222 0.000001000.00000 106 D47 -0.03438 -0.00090 0.000001000.00000 107 D48 -0.09521 0.00324 0.000001000.00000 108 D49 -0.00008 -0.01882 0.000001000.00000 109 D50 0.00823 -0.02612 0.000001000.00000 110 D51 -0.05129 0.02220 0.000001000.00000 111 D52 -0.06503 0.01278 0.000001000.00000 112 D53 -0.01684 -0.01516 0.000001000.00000 113 D54 0.03927 -0.03102 0.000001000.00000 114 D55 0.10109 -0.11659 0.000001000.00000 115 D56 -0.09871 0.15624 0.000001000.00000 RFO step: Lambda0=6.904946239D-08 Lambda=-1.00317714D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284492 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58989 -0.00039 0.00000 -0.00132 -0.00132 2.58857 R2 2.02398 -0.00010 0.00000 -0.00023 -0.00022 2.02376 R3 2.03013 0.00002 0.00000 0.00007 0.00007 2.03021 R4 2.63397 0.00072 0.00000 0.00210 0.00210 2.63607 R5 2.03041 0.00001 0.00000 0.00004 0.00004 2.03045 R6 2.58767 0.00032 0.00000 0.00091 0.00091 2.58858 R7 2.03056 -0.00002 0.00000 -0.00004 -0.00004 2.03051 R8 4.18862 -0.00007 0.00000 0.00316 0.00315 4.19178 R9 2.03002 0.00003 0.00000 0.00009 0.00009 2.03011 R10 2.02324 -0.00002 0.00000 -0.00008 -0.00008 2.02316 R11 4.68611 0.00019 0.00000 0.00788 0.00789 4.69400 R12 2.59912 0.00030 0.00000 0.00068 0.00068 2.59980 R13 4.51078 0.00001 0.00000 0.00259 0.00259 4.51336 R14 2.02885 0.00005 0.00000 0.00014 0.00014 2.02899 R15 2.02301 -0.00001 0.00000 0.00009 0.00009 2.02310 R16 4.50806 0.00003 0.00000 0.00265 0.00265 4.51071 R17 2.02924 0.00001 0.00000 0.00007 0.00007 2.02931 R18 2.02341 0.00004 0.00000 0.00013 0.00013 2.02354 R19 4.16262 0.00036 0.00000 0.00339 0.00339 4.16601 A1 2.10868 0.00003 0.00000 -0.00028 -0.00028 2.10840 A2 2.09327 -0.00004 0.00000 -0.00015 -0.00015 2.09312 A3 2.00051 0.00002 0.00000 0.00003 0.00003 2.00054 A4 2.11978 -0.00002 0.00000 -0.00008 -0.00009 2.11969 A5 2.07638 -0.00017 0.00000 -0.00134 -0.00134 2.07504 A6 2.06347 0.00018 0.00000 0.00090 0.00090 2.06437 A7 2.12051 0.00001 0.00000 0.00071 0.00070 2.12122 A8 2.06362 0.00007 0.00000 0.00016 0.00016 2.06378 A9 2.07584 -0.00008 0.00000 -0.00064 -0.00064 2.07520 A10 1.77234 -0.00002 0.00000 -0.00159 -0.00159 1.77075 A11 2.09363 0.00008 0.00000 0.00099 0.00099 2.09462 A12 2.10948 -0.00006 0.00000 -0.00003 -0.00004 2.10944 A13 1.62562 0.00000 0.00000 -0.00317 -0.00317 1.62245 A14 1.80839 -0.00007 0.00000 -0.00036 -0.00036 1.80803 A15 2.00144 -0.00001 0.00000 -0.00010 -0.00010 2.00133 A16 1.52670 -0.00004 0.00000 0.00191 0.00191 1.52861 A17 1.92845 0.00002 0.00000 -0.00036 -0.00036 1.92808 A18 1.90327 0.00005 0.00000 -0.00027 -0.00028 1.90299 A19 1.59068 -0.00005 0.00000 -0.00160 -0.00160 1.58908 A20 1.72432 0.00005 0.00000 -0.00246 -0.00246 1.72186 A21 2.09094 0.00003 0.00000 0.00033 0.00033 2.09128 A22 2.09660 -0.00009 0.00000 -0.00032 -0.00032 2.09628 A23 1.30647 -0.00004 0.00000 0.00066 0.00066 1.30714 A24 2.03994 0.00013 0.00000 0.00303 0.00303 2.04297 A25 2.01147 0.00000 0.00000 -0.00041 -0.00041 2.01106 A26 1.71672 0.00004 0.00000 0.00311 0.00311 1.71983 A27 2.08897 0.00003 0.00000 0.00043 0.00043 2.08940 A28 2.09398 -0.00003 0.00000 -0.00046 -0.00046 2.09352 A29 1.31238 0.00000 0.00000 -0.00039 -0.00038 1.31199 A30 2.05636 -0.00001 0.00000 -0.00204 -0.00204 2.05431 A31 2.00974 -0.00001 0.00000 -0.00033 -0.00033 2.00940 A32 1.17166 0.00017 0.00000 0.00051 0.00051 1.17218 A33 1.77235 0.00006 0.00000 0.00175 0.00174 1.77410 A34 1.50539 -0.00014 0.00000 -0.00016 -0.00016 1.50523 A35 1.80290 0.00006 0.00000 -0.00077 -0.00076 1.80214 A36 1.49456 0.00004 0.00000 -0.00011 -0.00011 1.49445 A37 1.58983 0.00014 0.00000 0.00276 0.00277 1.59259 A38 1.90636 0.00002 0.00000 0.00045 0.00044 1.90681 A39 1.58866 -0.00002 0.00000 0.00142 0.00142 1.59008 A40 1.60311 0.00002 0.00000 -0.00112 -0.00111 1.60200 D1 0.58372 0.00002 0.00000 0.00309 0.00309 0.58681 D2 -2.79348 -0.00001 0.00000 0.00065 0.00065 -2.79283 D3 -3.00121 0.00004 0.00000 0.00207 0.00207 -2.99914 D4 -0.09522 0.00000 0.00000 -0.00038 -0.00037 -0.09559 D5 -1.76658 0.00001 0.00000 -0.00193 -0.00192 -1.76851 D6 1.79626 0.00000 0.00000 -0.00091 -0.00091 1.79534 D7 -0.00109 -0.00005 0.00000 -0.00130 -0.00131 -0.00240 D8 2.90818 -0.00007 0.00000 -0.00027 -0.00028 2.90790 D9 -2.90877 0.00003 0.00000 0.00141 0.00142 -2.90735 D10 0.00051 0.00002 0.00000 0.00244 0.00244 0.00295 D11 1.02242 0.00002 0.00000 0.00169 0.00169 1.02411 D12 2.99932 -0.00004 0.00000 0.00057 0.00056 2.99988 D13 -0.57992 -0.00001 0.00000 0.00279 0.00279 -0.57714 D14 1.44785 0.00000 0.00000 0.00014 0.00014 1.44799 D15 -1.88527 0.00001 0.00000 0.00055 0.00055 -1.88472 D16 0.09162 -0.00005 0.00000 -0.00058 -0.00058 0.09105 D17 2.79557 -0.00001 0.00000 0.00165 0.00165 2.79722 D18 -1.45984 0.00000 0.00000 -0.00100 -0.00100 -1.46084 D19 -0.86966 0.00005 0.00000 -0.00571 -0.00571 -0.87537 D20 -3.00232 0.00003 0.00000 -0.00533 -0.00533 -3.00766 D21 -3.05167 0.00000 0.00000 -0.00596 -0.00596 -3.05763 D22 1.09885 -0.00002 0.00000 -0.00558 -0.00558 1.09326 D23 -0.45196 0.00010 0.00000 0.00623 0.00624 -0.44573 D24 -1.80756 0.00007 0.00000 0.00495 0.00495 -1.80261 D25 1.79953 0.00010 0.00000 0.00590 0.00590 1.80543 D26 -0.01036 0.00010 0.00000 0.00480 0.00480 -0.00555 D27 -1.36596 0.00007 0.00000 0.00352 0.00352 -1.36244 D28 2.24114 0.00010 0.00000 0.00447 0.00447 2.24560 D29 1.34270 0.00008 0.00000 0.00421 0.00422 1.34692 D30 -0.01290 0.00006 0.00000 0.00293 0.00293 -0.00997 D31 -2.68899 0.00008 0.00000 0.00388 0.00388 -2.68511 D32 -2.24831 -0.00007 0.00000 0.00310 0.00311 -2.24520 D33 2.67927 -0.00009 0.00000 0.00182 0.00183 2.68110 D34 0.00318 -0.00006 0.00000 0.00278 0.00278 0.00595 D35 2.03717 0.00000 0.00000 -0.00535 -0.00535 2.03182 D36 -2.17576 0.00002 0.00000 -0.00560 -0.00560 -2.18135 D37 -0.23933 0.00001 0.00000 -0.00599 -0.00598 -0.24531 D38 -1.03131 0.00014 0.00000 0.00228 0.00229 -1.02903 D39 1.87468 0.00010 0.00000 -0.00016 -0.00016 1.87452 D40 0.89588 0.00000 0.00000 -0.00659 -0.00659 0.88929 D41 3.02630 0.00002 0.00000 -0.00541 -0.00541 3.02088 D42 -1.24619 0.00001 0.00000 -0.00572 -0.00572 -1.25192 D43 -1.21085 -0.00001 0.00000 -0.00636 -0.00636 -1.21720 D44 0.91957 0.00002 0.00000 -0.00518 -0.00518 0.91439 D45 2.93026 0.00001 0.00000 -0.00549 -0.00549 2.92477 D46 3.07522 0.00000 0.00000 -0.00633 -0.00633 3.06889 D47 -1.07755 0.00003 0.00000 -0.00515 -0.00515 -1.08270 D48 0.93314 0.00002 0.00000 -0.00546 -0.00546 0.92768 D49 1.26879 0.00003 0.00000 -0.00496 -0.00496 1.26384 D50 -0.91322 -0.00003 0.00000 -0.00521 -0.00520 -0.91843 D51 1.23577 0.00000 0.00000 -0.00582 -0.00582 1.22995 D52 -0.89690 -0.00002 0.00000 -0.00544 -0.00544 -0.90234 D53 -2.90897 -0.00002 0.00000 -0.00507 -0.00506 -2.91403 D54 -0.01432 0.00007 0.00000 0.00723 0.00723 -0.00709 D55 1.78034 0.00005 0.00000 0.00521 0.00521 1.78555 D56 -1.81067 -0.00009 0.00000 0.00411 0.00410 -1.80657 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.012190 0.001800 NO RMS Displacement 0.002845 0.001200 NO Predicted change in Energy=-4.987955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109158 0.021721 0.099988 2 6 0 -0.022901 -0.185285 1.447615 3 6 0 1.087443 -0.216273 2.291451 4 6 0 2.358250 -0.044001 1.810027 5 6 0 2.206190 1.960481 0.872311 6 6 0 1.105690 1.987478 0.047161 7 1 0 -0.997927 -0.105636 1.891977 8 1 0 0.922012 -0.161990 3.351752 9 1 0 0.963404 -0.346902 -0.430357 10 1 0 -0.764231 0.171912 -0.507333 11 1 0 3.181985 0.058137 2.492027 12 1 0 2.627132 -0.390176 0.833259 13 1 0 3.188016 1.859011 0.449769 14 1 0 2.169239 2.432652 1.832432 15 1 0 1.235963 1.916074 -1.016379 16 1 0 0.212476 2.486257 0.363431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369813 0.000000 3 C 2.411678 1.394949 0.000000 4 C 2.826123 2.412713 1.369817 0.000000 5 C 2.958516 3.147083 2.829101 2.218193 0.000000 6 C 2.204556 2.820618 3.145424 2.967071 1.375755 7 H 2.110233 1.074466 2.126167 3.357743 3.946508 8 H 3.356851 2.125827 1.074501 2.110360 3.507367 9 H 1.070928 2.127368 2.727763 2.656438 2.926684 10 H 1.074339 2.121081 3.378251 3.894440 3.731729 11 H 3.894284 3.379548 2.121942 1.074288 2.682269 12 H 2.654720 2.728019 2.127724 1.070613 2.388369 13 H 3.602409 3.935077 3.480087 2.481989 1.073695 14 H 3.613569 3.436154 2.897893 2.483955 1.070581 15 H 2.470737 3.474437 3.938363 3.618010 2.123786 16 H 2.480728 2.892748 3.433147 3.619280 2.123746 6 7 8 9 10 6 C 0.000000 7 H 3.494235 0.000000 8 H 3.946425 2.412526 0.000000 9 H 2.386964 3.049306 3.786853 0.000000 10 H 2.664648 2.426590 4.224624 1.805496 0.000000 11 H 3.743091 4.225938 2.427976 3.691407 4.957997 12 H 2.930183 3.787202 3.049970 2.089638 3.689780 13 H 2.124777 4.843751 4.200087 3.254163 4.402568 14 H 2.125208 4.059235 3.255161 3.781557 4.380719 15 H 1.073865 4.187615 4.847421 2.353460 2.702223 16 H 1.070812 3.243369 4.055455 3.036574 2.658643 11 12 13 14 15 11 H 0.000000 12 H 1.805646 0.000000 13 H 2.722867 2.349575 0.000000 14 H 2.664403 3.029253 1.810726 0.000000 15 H 4.421295 3.267308 2.441999 3.041970 0.000000 16 H 4.386875 3.784860 3.042158 2.447398 1.810113 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407100 1.415182 0.496206 2 6 0 1.283428 0.714434 -0.289536 3 6 0 1.303457 -0.680369 -0.292086 4 6 0 0.450366 -1.410607 0.492380 5 6 0 -1.524841 -0.704762 -0.229231 6 6 0 -1.536257 0.670944 -0.231489 7 1 0 1.808946 1.232522 -1.070493 8 1 0 1.846076 -1.179717 -1.073603 9 1 0 0.111332 1.041813 1.455374 10 1 0 0.320577 2.480170 0.384317 11 1 0 0.394771 -2.477266 0.377308 12 1 0 0.138482 -1.047642 1.450083 13 1 0 -2.025080 -1.241591 0.554604 14 1 0 -1.407642 -1.242354 -1.147600 15 1 0 -2.053754 1.200226 0.546485 16 1 0 -1.433231 1.204902 -1.153938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427670 3.6222248 2.3532571 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5143322812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603201185 A.U. after 10 cycles Convg = 0.6988D-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 -0.000359340 -0.000736546 -0.000112139 2 6 0.000114606 0.000271917 0.000006943 3 6 0.000426176 -0.000091352 -0.000052120 4 6 -0.000483240 -0.000291767 0.000066045 5 6 -0.000381755 -0.000270917 -0.000075136 6 6 0.000723720 0.000689548 0.000192007 7 1 0.000024316 -0.000066694 0.000068262 8 1 0.000006878 0.000028036 -0.000005359 9 1 0.000071110 0.000278693 0.000029888 10 1 0.000006285 -0.000019993 -0.000008746 11 1 -0.000062278 0.000088443 0.000014465 12 1 -0.000005020 -0.000004643 -0.000094285 13 1 -0.000005092 -0.000000156 -0.000003154 14 1 -0.000049272 0.000300756 -0.000086889 15 1 -0.000029068 -0.000165892 0.000037450 16 1 0.000001973 -0.000009433 0.000022768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736546 RMS 0.000241277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000499882 RMS 0.000089765 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.04058 0.00134 0.01476 0.01822 0.01882 Eigenvalues --- 0.02120 0.02724 0.03965 0.04201 0.04578 Eigenvalues --- 0.04767 0.05415 0.05755 0.05878 0.06799 Eigenvalues --- 0.06987 0.07520 0.07672 0.08360 0.08459 Eigenvalues --- 0.09251 0.09806 0.09978 0.13799 0.15169 Eigenvalues --- 0.15756 0.16804 0.18450 0.30904 0.32564 Eigenvalues --- 0.33987 0.35252 0.36014 0.36018 0.36246 Eigenvalues --- 0.36266 0.37071 0.37218 0.37227 0.37230 Eigenvalues --- 0.38458 0.454441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06742 -0.00048 -0.00242 0.04300 0.00028 R6 R7 R8 R9 R10 1 -0.08604 0.00023 0.44804 -0.00573 -0.00704 R11 R12 R13 R14 R15 1 0.16096 -0.11988 0.11503 -0.00335 -0.01447 R16 R17 R18 R19 A1 1 0.15817 -0.00538 -0.00476 0.36402 0.04640 A2 A3 A4 A5 A6 1 0.00464 0.00972 0.02912 0.01418 -0.03800 A7 A8 A9 A10 A11 1 0.02233 -0.03036 0.01784 -0.05788 0.01534 A12 A13 A14 A15 A16 1 0.03397 -0.06695 0.03437 0.02314 0.06309 A17 A18 A19 A20 A21 1 -0.16329 -0.02034 -0.08161 -0.01567 0.04462 A22 A23 A24 A25 A26 1 0.02606 -0.05540 -0.14452 0.02953 0.02489 A27 A28 A29 A30 A31 1 0.00880 0.04536 -0.03913 -0.13198 0.00912 A32 A33 A34 A35 A36 1 0.11024 -0.04680 -0.08962 -0.00385 -0.15111 A37 A38 A39 A40 D1 1 -0.13112 0.00264 -0.03914 -0.10869 -0.16875 D2 D3 D4 D5 D6 1 -0.14813 -0.00886 0.01176 0.10541 -0.04467 D7 D8 D9 D10 D11 1 0.00004 0.05077 -0.02728 0.02346 0.03527 D12 D13 D14 D15 D16 1 0.04387 0.24190 0.00896 -0.00959 -0.00099 D17 D18 D19 D20 D21 1 0.19703 -0.03591 -0.01913 -0.02847 -0.02518 D22 D23 D24 D25 D26 1 -0.03451 0.02322 0.05431 -0.10083 0.00050 D27 D28 D29 D30 D31 1 0.03159 -0.12354 -0.07076 -0.03967 -0.19481 D32 D33 D34 D35 D36 1 0.18880 0.21989 0.06476 -0.03036 -0.02776 D37 D38 D39 D40 D41 1 -0.02456 -0.04480 -0.02418 -0.00596 -0.01237 D42 D43 D44 D45 D46 1 -0.00886 -0.03323 -0.03964 -0.03613 -0.02258 D47 D48 D49 D50 D51 1 -0.02899 -0.02548 -0.05134 -0.05739 -0.01499 D52 D53 D54 D55 D56 1 -0.02433 -0.04720 0.01140 -0.08258 0.17699 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03496 -0.06742 0.00031 -0.04058 2 R2 -0.01365 -0.00048 0.00010 0.00134 3 R3 -0.00884 -0.00242 -0.00001 0.01476 4 R4 -0.05458 0.04300 -0.00001 0.01822 5 R5 -0.01158 0.00028 -0.00001 0.01882 6 R6 0.03942 -0.08604 -0.00009 0.02120 7 R7 -0.01156 0.00023 0.00002 0.02724 8 R8 0.01731 0.44804 -0.00001 0.03965 9 R9 -0.00887 -0.00573 -0.00020 0.04201 10 R10 -0.01049 -0.00704 -0.00001 0.04578 11 R11 0.26673 0.16096 -0.00016 0.04767 12 R12 0.02191 -0.11988 0.00007 0.05415 13 R13 0.30410 0.11503 0.00001 0.05755 14 R14 0.00247 -0.00335 -0.00002 0.05878 15 R15 0.00123 -0.01447 -0.00002 0.06799 16 R16 0.21730 0.15817 -0.00012 0.06987 17 R17 0.00259 -0.00538 0.00000 0.07520 18 R18 0.00054 -0.00476 0.00006 0.07672 19 R19 -0.07729 0.36402 -0.00007 0.08360 20 A1 -0.06253 0.04640 -0.00014 0.08459 21 A2 -0.01096 0.00464 -0.00020 0.09251 22 A3 -0.00242 0.00972 0.00024 0.09806 23 A4 -0.04479 0.02912 -0.00024 0.09978 24 A5 0.00512 0.01418 0.00018 0.13799 25 A6 0.02296 -0.03800 -0.00001 0.15169 26 A7 -0.03927 0.02233 -0.00002 0.15756 27 A8 0.02004 -0.03036 0.00014 0.16804 28 A9 0.00307 0.01784 -0.00009 0.18450 29 A10 0.08616 -0.05788 0.00010 0.30904 30 A11 -0.01447 0.01534 -0.00014 0.32564 31 A12 -0.04811 0.03397 -0.00016 0.33987 32 A13 0.08775 -0.06695 -0.00025 0.35252 33 A14 -0.07157 0.03437 0.00000 0.36014 34 A15 -0.00900 0.02314 0.00000 0.36018 35 A16 -0.05139 0.06309 0.00001 0.36246 36 A17 0.12979 -0.16329 -0.00001 0.36266 37 A18 -0.04405 -0.02034 0.00025 0.37071 38 A19 0.07486 -0.08161 -0.00005 0.37218 39 A20 -0.04815 -0.01567 -0.00005 0.37227 40 A21 -0.00681 0.04462 0.00001 0.37230 41 A22 -0.01228 0.02606 -0.00051 0.38458 42 A23 0.11160 -0.05540 -0.00019 0.45444 43 A24 0.11064 -0.14452 0.000001000.00000 44 A25 -0.05465 0.02953 0.000001000.00000 45 A26 0.00435 0.02489 0.000001000.00000 46 A27 -0.02856 0.00880 0.000001000.00000 47 A28 0.01174 0.04536 0.000001000.00000 48 A29 0.07336 -0.03913 0.000001000.00000 49 A30 0.09404 -0.13198 0.000001000.00000 50 A31 -0.06799 0.00912 0.000001000.00000 51 A32 -0.13405 0.11024 0.000001000.00000 52 A33 0.11177 -0.04680 0.000001000.00000 53 A34 0.15641 -0.08962 0.000001000.00000 54 A35 -0.09315 -0.00385 0.000001000.00000 55 A36 0.15616 -0.15111 0.000001000.00000 56 A37 0.13872 -0.13112 0.000001000.00000 57 A38 -0.00730 0.00264 0.000001000.00000 58 A39 0.06768 -0.03914 0.000001000.00000 59 A40 0.12377 -0.10869 0.000001000.00000 60 D1 0.25928 -0.16875 0.000001000.00000 61 D2 0.18131 -0.14813 0.000001000.00000 62 D3 0.06191 -0.00886 0.000001000.00000 63 D4 -0.01606 0.01176 0.000001000.00000 64 D5 -0.22002 0.10541 0.000001000.00000 65 D6 -0.03144 -0.04467 0.000001000.00000 66 D7 0.00375 0.00004 0.000001000.00000 67 D8 -0.07563 0.05077 0.000001000.00000 68 D9 0.08354 -0.02728 0.000001000.00000 69 D10 0.00416 0.02346 0.000001000.00000 70 D11 -0.02622 0.03527 0.000001000.00000 71 D12 -0.06053 0.04387 0.000001000.00000 72 D13 -0.25279 0.24190 0.000001000.00000 73 D14 -0.05118 0.00896 0.000001000.00000 74 D15 0.05154 -0.00959 0.000001000.00000 75 D16 0.01722 -0.00099 0.000001000.00000 76 D17 -0.17504 0.19703 0.000001000.00000 77 D18 0.02658 -0.03591 0.000001000.00000 78 D19 -0.03646 -0.01913 0.000001000.00000 79 D20 -0.04993 -0.02847 0.000001000.00000 80 D21 -0.02824 -0.02518 0.000001000.00000 81 D22 -0.04171 -0.03451 0.000001000.00000 82 D23 0.06190 0.02322 0.000001000.00000 83 D24 -0.02414 0.05431 0.000001000.00000 84 D25 0.19840 -0.10083 0.000001000.00000 85 D26 0.02102 0.00050 0.000001000.00000 86 D27 -0.06502 0.03159 0.000001000.00000 87 D28 0.15751 -0.12354 0.000001000.00000 88 D29 0.12285 -0.07076 0.000001000.00000 89 D30 0.03682 -0.03967 0.000001000.00000 90 D31 0.25935 -0.19481 0.000001000.00000 91 D32 -0.07645 0.18880 0.000001000.00000 92 D33 -0.16249 0.21989 0.000001000.00000 93 D34 0.06005 0.06476 0.000001000.00000 94 D35 -0.00833 -0.03036 0.000001000.00000 95 D36 -0.03689 -0.02776 0.000001000.00000 96 D37 -0.08785 -0.02456 0.000001000.00000 97 D38 0.02041 -0.04480 0.000001000.00000 98 D39 -0.05756 -0.02418 0.000001000.00000 99 D40 -0.02990 -0.00596 0.000001000.00000 100 D41 -0.03397 -0.01237 0.000001000.00000 101 D42 -0.09464 -0.00886 0.000001000.00000 102 D43 -0.00253 -0.03323 0.000001000.00000 103 D44 -0.00660 -0.03964 0.000001000.00000 104 D45 -0.06727 -0.03613 0.000001000.00000 105 D46 -0.03259 -0.02258 0.000001000.00000 106 D47 -0.03666 -0.02899 0.000001000.00000 107 D48 -0.09733 -0.02548 0.000001000.00000 108 D49 -0.00193 -0.05134 0.000001000.00000 109 D50 0.00630 -0.05739 0.000001000.00000 110 D51 -0.05319 -0.01499 0.000001000.00000 111 D52 -0.06666 -0.02433 0.000001000.00000 112 D53 -0.01866 -0.04720 0.000001000.00000 113 D54 0.04170 0.01140 0.000001000.00000 114 D55 0.10265 -0.08258 0.000001000.00000 115 D56 -0.09665 0.17699 0.000001000.00000 RFO step: Lambda0=2.309671039D-06 Lambda=-1.27476856D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00602141 RMS(Int)= 0.00002781 Iteration 2 RMS(Cart)= 0.00003020 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58857 0.00002 0.00000 0.00166 0.00167 2.59024 R2 2.02376 -0.00006 0.00000 -0.00003 -0.00001 2.02375 R3 2.03021 0.00000 0.00000 0.00005 0.00005 2.03026 R4 2.63607 -0.00008 0.00000 -0.00099 -0.00098 2.63509 R5 2.03045 0.00000 0.00000 0.00002 0.00002 2.03047 R6 2.58858 -0.00049 0.00000 -0.00167 -0.00167 2.58691 R7 2.03051 0.00000 0.00000 -0.00001 -0.00001 2.03050 R8 4.19178 0.00004 0.00000 -0.00900 -0.00901 4.18276 R9 2.03011 -0.00003 0.00000 -0.00011 -0.00011 2.03000 R10 2.02316 0.00006 0.00000 0.00024 0.00024 2.02341 R11 4.69400 0.00013 0.00000 0.00825 0.00825 4.70225 R12 2.59980 -0.00050 0.00000 -0.00099 -0.00099 2.59881 R13 4.51336 0.00000 0.00000 -0.00417 -0.00417 4.50920 R14 2.02899 0.00000 0.00000 -0.00002 -0.00002 2.02897 R15 2.02310 0.00000 0.00000 0.00039 0.00041 2.02351 R16 4.51071 0.00005 0.00000 -0.00488 -0.00488 4.50583 R17 2.02931 -0.00003 0.00000 0.00000 0.00000 2.02931 R18 2.02354 0.00000 0.00000 0.00013 0.00013 2.02368 R19 4.16601 0.00038 0.00000 -0.00018 -0.00019 4.16582 A1 2.10840 0.00000 0.00000 -0.00075 -0.00075 2.10766 A2 2.09312 0.00003 0.00000 0.00074 0.00074 2.09385 A3 2.00054 0.00002 0.00000 -0.00020 -0.00020 2.00034 A4 2.11969 -0.00003 0.00000 0.00013 0.00013 2.11982 A5 2.07504 0.00009 0.00000 0.00134 0.00134 2.07638 A6 2.06437 -0.00006 0.00000 -0.00045 -0.00045 2.06392 A7 2.12122 -0.00003 0.00000 -0.00142 -0.00142 2.11980 A8 2.06378 0.00002 0.00000 0.00078 0.00077 2.06455 A9 2.07520 0.00001 0.00000 -0.00012 -0.00012 2.07508 A10 1.77075 0.00013 0.00000 0.00099 0.00097 1.77172 A11 2.09462 -0.00008 0.00000 -0.00063 -0.00062 2.09399 A12 2.10944 0.00004 0.00000 0.00009 0.00009 2.10953 A13 1.62245 0.00009 0.00000 -0.00293 -0.00292 1.61953 A14 1.80803 -0.00008 0.00000 -0.00232 -0.00231 1.80572 A15 2.00133 0.00004 0.00000 0.00031 0.00031 2.00164 A16 1.52861 -0.00006 0.00000 0.00136 0.00137 1.52998 A17 1.92808 -0.00004 0.00000 0.00220 0.00217 1.93026 A18 1.90299 0.00003 0.00000 0.00164 0.00160 1.90459 A19 1.58908 -0.00001 0.00000 -0.00206 -0.00206 1.58702 A20 1.72186 0.00001 0.00000 -0.00374 -0.00376 1.71810 A21 2.09128 -0.00002 0.00000 -0.00069 -0.00069 2.09058 A22 2.09628 -0.00004 0.00000 -0.00150 -0.00152 2.09476 A23 1.30714 -0.00001 0.00000 0.00176 0.00178 1.30892 A24 2.04297 0.00007 0.00000 0.01059 0.01059 2.05357 A25 2.01106 0.00003 0.00000 -0.00156 -0.00157 2.00949 A26 1.71983 -0.00004 0.00000 0.00334 0.00332 1.72315 A27 2.08940 0.00004 0.00000 -0.00008 -0.00008 2.08932 A28 2.09352 -0.00002 0.00000 -0.00064 -0.00063 2.09289 A29 1.31199 -0.00004 0.00000 -0.00292 -0.00291 1.30909 A30 2.05431 0.00003 0.00000 0.00031 0.00031 2.05462 A31 2.00940 0.00001 0.00000 0.00015 0.00015 2.00955 A32 1.17218 0.00017 0.00000 0.00207 0.00207 1.17424 A33 1.77410 -0.00002 0.00000 0.00241 0.00239 1.77649 A34 1.50523 -0.00014 0.00000 -0.00252 -0.00252 1.50271 A35 1.80214 0.00005 0.00000 0.00021 0.00022 1.80236 A36 1.49445 -0.00003 0.00000 0.00202 0.00203 1.49648 A37 1.59259 0.00005 0.00000 0.00897 0.00899 1.60158 A38 1.90681 -0.00006 0.00000 -0.00152 -0.00156 1.90525 A39 1.59008 -0.00006 0.00000 0.00184 0.00185 1.59192 A40 1.60200 0.00005 0.00000 0.00115 0.00118 1.60318 D1 0.58681 -0.00014 0.00000 -0.00076 -0.00075 0.58606 D2 -2.79283 -0.00010 0.00000 0.00418 0.00417 -2.78866 D3 -2.99914 -0.00002 0.00000 -0.00137 -0.00136 -3.00050 D4 -0.09559 0.00002 0.00000 0.00357 0.00357 -0.09202 D5 -1.76851 0.00011 0.00000 -0.00127 -0.00125 -1.76976 D6 1.79534 -0.00001 0.00000 -0.00093 -0.00091 1.79443 D7 -0.00240 0.00001 0.00000 0.00471 0.00470 0.00230 D8 2.90790 0.00000 0.00000 0.00093 0.00091 2.90881 D9 -2.90735 -0.00005 0.00000 -0.00044 -0.00043 -2.90778 D10 0.00295 -0.00006 0.00000 -0.00422 -0.00422 -0.00127 D11 1.02411 0.00002 0.00000 -0.00112 -0.00113 1.02298 D12 2.99988 -0.00002 0.00000 -0.00360 -0.00361 2.99627 D13 -0.57714 -0.00003 0.00000 -0.00414 -0.00415 -0.58128 D14 1.44799 0.00000 0.00000 -0.00345 -0.00349 1.44450 D15 -1.88472 0.00003 0.00000 0.00257 0.00257 -1.88215 D16 0.09105 -0.00002 0.00000 0.00010 0.00010 0.09114 D17 2.79722 -0.00002 0.00000 -0.00045 -0.00044 2.79677 D18 -1.46084 0.00001 0.00000 0.00024 0.00022 -1.46062 D19 -0.87537 -0.00006 0.00000 -0.01281 -0.01282 -0.88819 D20 -3.00766 -0.00005 0.00000 -0.01159 -0.01159 -3.01925 D21 -3.05763 0.00000 0.00000 -0.01158 -0.01159 -3.06922 D22 1.09326 0.00002 0.00000 -0.01036 -0.01036 1.08291 D23 -0.44573 0.00000 0.00000 0.01148 0.01151 -0.43422 D24 -1.80261 0.00006 0.00000 0.01301 0.01303 -1.78958 D25 1.80543 -0.00001 0.00000 0.01435 0.01436 1.81979 D26 -0.00555 0.00001 0.00000 0.00972 0.00971 0.00416 D27 -1.36244 0.00007 0.00000 0.01125 0.01123 -1.35120 D28 2.24560 0.00000 0.00000 0.01259 0.01257 2.25817 D29 1.34692 0.00000 0.00000 0.00966 0.00967 1.35658 D30 -0.00997 0.00006 0.00000 0.01119 0.01119 0.00122 D31 -2.68511 -0.00001 0.00000 0.01254 0.01253 -2.67259 D32 -2.24520 -0.00007 0.00000 -0.00015 -0.00013 -2.24533 D33 2.68110 0.00000 0.00000 0.00138 0.00140 2.68249 D34 0.00595 -0.00008 0.00000 0.00272 0.00273 0.00869 D35 2.03182 -0.00004 0.00000 -0.01119 -0.01120 2.02062 D36 -2.18135 0.00001 0.00000 -0.01209 -0.01209 -2.19345 D37 -0.24531 -0.00001 0.00000 -0.01329 -0.01329 -0.25861 D38 -1.02903 0.00004 0.00000 0.00095 0.00097 -1.02806 D39 1.87452 0.00008 0.00000 0.00589 0.00590 1.88042 D40 0.88929 -0.00004 0.00000 -0.01343 -0.01342 0.87588 D41 3.02088 -0.00004 0.00000 -0.01310 -0.01310 3.00779 D42 -1.25192 -0.00003 0.00000 -0.01283 -0.01283 -1.26474 D43 -1.21720 -0.00001 0.00000 -0.01226 -0.01225 -1.22946 D44 0.91439 -0.00001 0.00000 -0.01194 -0.01194 0.90245 D45 2.92477 0.00000 0.00000 -0.01167 -0.01166 2.91311 D46 3.06889 0.00000 0.00000 -0.01148 -0.01147 3.05742 D47 -1.08270 0.00001 0.00000 -0.01116 -0.01116 -1.09386 D48 0.92768 0.00001 0.00000 -0.01089 -0.01089 0.91680 D49 1.26384 -0.00008 0.00000 -0.01024 -0.01023 1.25361 D50 -0.91843 -0.00002 0.00000 -0.00901 -0.00900 -0.92742 D51 1.22995 -0.00003 0.00000 -0.01231 -0.01231 1.21764 D52 -0.90234 -0.00001 0.00000 -0.01109 -0.01108 -0.91342 D53 -2.91403 -0.00004 0.00000 -0.00973 -0.00972 -2.92375 D54 -0.00709 -0.00003 0.00000 0.01426 0.01426 0.00717 D55 1.78555 -0.00003 0.00000 0.01244 0.01242 1.79797 D56 -1.80657 -0.00009 0.00000 0.00263 0.00263 -1.80394 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.026628 0.001800 NO RMS Displacement 0.006021 0.001200 NO Predicted change in Energy=-5.235669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106386 0.023619 0.102103 2 6 0 -0.022503 -0.184511 1.450759 3 6 0 1.089590 -0.219075 2.291286 4 6 0 2.357569 -0.043970 1.805950 5 6 0 2.202424 1.959263 0.877388 6 6 0 1.109438 1.985772 0.043161 7 1 0 -0.996248 -0.107716 1.898445 8 1 0 0.927887 -0.166329 3.352233 9 1 0 0.958857 -0.346297 -0.430180 10 1 0 -0.767967 0.175386 -0.503486 11 1 0 3.183034 0.058749 2.485673 12 1 0 2.623915 -0.388858 0.827891 13 1 0 3.187886 1.862433 0.462320 14 1 0 2.157101 2.436094 1.835084 15 1 0 1.248497 1.908270 -1.018836 16 1 0 0.216037 2.490629 0.349340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370695 0.000000 3 C 2.412077 1.394429 0.000000 4 C 2.824091 2.410530 1.368935 0.000000 5 C 2.956546 3.142423 2.825361 2.213422 0.000000 6 C 2.204457 2.823606 3.148938 2.963968 1.375230 7 H 2.111846 1.074476 2.125428 3.355697 3.942900 8 H 3.357721 2.125836 1.074494 2.109491 3.502491 9 H 1.070920 2.127715 2.727573 2.654820 2.927764 10 H 1.074366 2.122337 3.378886 3.892375 3.729913 11 H 3.892096 3.377232 2.120727 1.074229 2.675842 12 H 2.652331 2.726399 2.127089 1.070742 2.386164 13 H 3.606472 3.933648 3.475722 2.475710 1.073682 14 H 3.609528 3.430153 2.897865 2.488323 1.070796 15 H 2.472414 3.477654 3.937989 3.608420 2.123263 16 H 2.481791 2.902826 3.446265 3.623818 2.122950 6 7 8 9 10 6 C 0.000000 7 H 3.501240 0.000000 8 H 3.951514 2.412308 0.000000 9 H 2.384381 3.049893 3.786818 0.000000 10 H 2.664764 2.429307 4.226022 1.805394 0.000000 11 H 3.738862 4.223617 2.426371 3.689610 4.955712 12 H 2.923749 3.785592 3.049317 2.087335 3.687248 13 H 2.123877 4.842615 4.192263 3.262455 4.407684 14 H 2.124000 4.051986 3.253508 3.782712 4.374441 15 H 1.073863 4.196857 4.849021 2.348081 2.708246 16 H 1.070883 3.258950 4.072287 3.034400 2.656299 11 12 13 14 15 11 H 0.000000 12 H 1.805882 0.000000 13 H 2.710583 2.349471 0.000000 14 H 2.669752 3.035244 1.809996 0.000000 15 H 4.409620 3.252533 2.440728 3.041220 0.000000 16 H 4.391017 3.783957 3.039618 2.445023 1.810254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403210 1.417326 0.492594 2 6 0 1.281900 0.715905 -0.291444 3 6 0 1.306327 -0.678307 -0.288953 4 6 0 0.451974 -1.406343 0.494647 5 6 0 -1.518331 -0.708951 -0.233898 6 6 0 -1.540520 0.666081 -0.226555 7 1 0 1.809579 1.232470 -1.071965 8 1 0 1.850670 -1.179485 -1.068086 9 1 0 0.108947 1.045638 1.452870 10 1 0 0.313730 2.481834 0.378227 11 1 0 0.397154 -2.473176 0.381372 12 1 0 0.138126 -1.041492 1.451136 13 1 0 -2.018589 -1.254547 0.543829 14 1 0 -1.401083 -1.237939 -1.157493 15 1 0 -2.057469 1.185829 0.558178 16 1 0 -1.448418 1.206601 -1.146417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485000 3.6238093 2.3548038 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5799940739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603200638 A.U. after 11 cycles Convg = 0.2586D-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 -0.000171023 -0.000201183 0.000318728 2 6 -0.000128010 -0.000259512 -0.000315497 3 6 -0.000929716 0.000279507 0.000147434 4 6 0.001011694 0.000440283 -0.000489237 5 6 0.000872606 -0.000129351 0.000548114 6 6 -0.000536816 0.000205657 -0.000214510 7 1 -0.000016177 0.000105271 -0.000101779 8 1 -0.000085302 -0.000061618 -0.000014015 9 1 0.000018417 0.000127222 0.000024381 10 1 -0.000013655 -0.000076650 0.000092507 11 1 0.000071782 -0.000087706 -0.000007633 12 1 0.000038595 -0.000070842 0.000036228 13 1 0.000049437 -0.000105234 -0.000013101 14 1 -0.000049981 0.000038253 -0.000022687 15 1 -0.000042284 -0.000040288 0.000030107 16 1 -0.000089567 -0.000163809 -0.000019038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011694 RMS 0.000301861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001084745 RMS 0.000153199 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.03835 0.00092 0.01450 0.01819 0.01879 Eigenvalues --- 0.02028 0.02750 0.03966 0.04072 0.04572 Eigenvalues --- 0.04713 0.05399 0.05764 0.05877 0.06803 Eigenvalues --- 0.06938 0.07509 0.07665 0.08306 0.08414 Eigenvalues --- 0.09224 0.09692 0.09933 0.13725 0.15191 Eigenvalues --- 0.15740 0.16810 0.18464 0.30867 0.32549 Eigenvalues --- 0.33968 0.35253 0.36014 0.36018 0.36246 Eigenvalues --- 0.36266 0.37101 0.37219 0.37227 0.37230 Eigenvalues --- 0.38438 0.454471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06785 -0.00070 -0.00229 0.04201 0.00031 R6 R7 R8 R9 R10 1 -0.08437 0.00025 0.43767 -0.00553 -0.00824 R11 R12 R13 R14 R15 1 0.11919 -0.11862 0.07901 -0.00365 -0.01590 R16 R17 R18 R19 A1 1 0.13580 -0.00523 -0.00508 0.36406 0.05154 A2 A3 A4 A5 A6 1 0.00343 0.00989 0.03196 0.01204 -0.03810 A7 A8 A9 A10 A11 1 0.02444 -0.03113 0.01750 -0.05032 0.01491 A12 A13 A14 A15 A16 1 0.03636 -0.05148 0.03702 0.02255 0.05545 A17 A18 A19 A20 A21 1 -0.17543 -0.01525 -0.08432 -0.00327 0.04256 A22 A23 A24 A25 A26 1 0.03516 -0.06885 -0.16241 0.03129 0.01917 A27 A28 A29 A30 A31 1 0.00382 0.05098 -0.04837 -0.12507 0.01099 A32 A33 A34 A35 A36 1 0.12021 -0.04648 -0.10146 -0.00182 -0.16522 A37 A38 A39 A40 D1 1 -0.14933 0.00076 -0.04749 -0.10344 -0.17732 D2 D3 D4 D5 D6 1 -0.15310 -0.00697 0.01724 0.11174 -0.04775 D7 D8 D9 D10 D11 1 0.00035 0.05509 -0.03009 0.02465 0.02522 D12 D13 D14 D15 D16 1 0.04238 0.24353 0.00741 -0.02349 -0.00633 D17 D18 D19 D20 D21 1 0.19482 -0.04130 0.00393 -0.00324 -0.00614 D22 D23 D24 D25 D26 1 -0.01331 0.00400 0.04903 -0.11204 -0.01082 D27 D28 D29 D30 D31 1 0.03421 -0.12686 -0.09091 -0.04588 -0.20695 D32 D33 D34 D35 D36 1 0.18469 0.22972 0.06865 -0.02440 -0.02609 D37 D38 D39 D40 D41 1 -0.02510 -0.04086 -0.01664 0.00452 -0.01126 D42 D43 D44 D45 D46 1 -0.00642 -0.02562 -0.04140 -0.03657 -0.01260 D47 D48 D49 D50 D51 1 -0.02838 -0.02355 -0.02621 -0.03628 0.00751 D52 D53 D54 D55 D56 1 0.00034 -0.02263 -0.00798 -0.10289 0.17270 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03524 -0.06785 -0.00017 -0.03835 2 R2 -0.01385 -0.00070 0.00001 0.00092 3 R3 -0.00872 -0.00229 -0.00005 0.01450 4 R4 -0.05410 0.04201 0.00000 0.01819 5 R5 -0.01144 0.00031 -0.00002 0.01879 6 R6 0.03903 -0.08437 0.00012 0.02028 7 R7 -0.01143 0.00025 -0.00011 0.02750 8 R8 0.01271 0.43767 -0.00001 0.03966 9 R9 -0.00881 -0.00553 0.00001 0.04072 10 R10 -0.01011 -0.00824 -0.00001 0.04572 11 R11 0.26531 0.11919 -0.00003 0.04713 12 R12 0.02142 -0.11862 0.00004 0.05399 13 R13 0.29851 0.07901 0.00013 0.05764 14 R14 0.00243 -0.00365 0.00003 0.05877 15 R15 0.00171 -0.01590 0.00001 0.06803 16 R16 0.21267 0.13580 0.00011 0.06938 17 R17 0.00254 -0.00523 0.00004 0.07509 18 R18 0.00058 -0.00508 -0.00008 0.07665 19 R19 -0.07770 0.36406 0.00006 0.08306 20 A1 -0.06243 0.05154 0.00001 0.08414 21 A2 -0.01046 0.00343 0.00020 0.09224 22 A3 -0.00247 0.00989 0.00006 0.09692 23 A4 -0.04440 0.03196 -0.00009 0.09933 24 A5 0.00582 0.01204 -0.00018 0.13725 25 A6 0.02285 -0.03810 0.00022 0.15191 26 A7 -0.03905 0.02444 -0.00004 0.15740 27 A8 0.01982 -0.03113 0.00010 0.16810 28 A9 0.00277 0.01750 0.00051 0.18464 29 A10 0.08533 -0.05032 -0.00003 0.30867 30 A11 -0.01463 0.01491 0.00048 0.32549 31 A12 -0.04778 0.03636 0.00019 0.33968 32 A13 0.08584 -0.05148 0.00057 0.35253 33 A14 -0.07138 0.03702 0.00000 0.36014 34 A15 -0.00868 0.02255 -0.00002 0.36018 35 A16 -0.05010 0.05545 -0.00006 0.36246 36 A17 0.12908 -0.17543 -0.00003 0.36266 37 A18 -0.04334 -0.01525 -0.00083 0.37101 38 A19 0.07376 -0.08432 0.00015 0.37219 39 A20 -0.04880 -0.00327 0.00000 0.37227 40 A21 -0.00739 0.04256 -0.00007 0.37230 41 A22 -0.01331 0.03516 0.00091 0.38438 42 A23 0.11120 -0.06885 0.00025 0.45447 43 A24 0.11326 -0.16241 0.000001000.00000 44 A25 -0.05526 0.03129 0.000001000.00000 45 A26 0.00569 0.01917 0.000001000.00000 46 A27 -0.02868 0.00382 0.000001000.00000 47 A28 0.01169 0.05098 0.000001000.00000 48 A29 0.07105 -0.04837 0.000001000.00000 49 A30 0.09336 -0.12507 0.000001000.00000 50 A31 -0.06760 0.01099 0.000001000.00000 51 A32 -0.13218 0.12021 0.000001000.00000 52 A33 0.11138 -0.04648 0.000001000.00000 53 A34 0.15400 -0.10146 0.000001000.00000 54 A35 -0.09188 -0.00182 0.000001000.00000 55 A36 0.15546 -0.16522 0.000001000.00000 56 A37 0.14066 -0.14933 0.000001000.00000 57 A38 -0.00757 0.00076 0.000001000.00000 58 A39 0.06732 -0.04749 0.000001000.00000 59 A40 0.12351 -0.10344 0.000001000.00000 60 D1 0.25654 -0.17732 0.000001000.00000 61 D2 0.18148 -0.15310 0.000001000.00000 62 D3 0.06085 -0.00697 0.000001000.00000 63 D4 -0.01421 0.01724 0.000001000.00000 64 D5 -0.21798 0.11174 0.000001000.00000 65 D6 -0.03124 -0.04775 0.000001000.00000 66 D7 0.00547 0.00035 0.000001000.00000 67 D8 -0.07404 0.05509 0.000001000.00000 68 D9 0.08212 -0.03009 0.000001000.00000 69 D10 0.00262 0.02465 0.000001000.00000 70 D11 -0.02644 0.02522 0.000001000.00000 71 D12 -0.06126 0.04238 0.000001000.00000 72 D13 -0.25178 0.24353 0.000001000.00000 73 D14 -0.05229 0.00741 0.000001000.00000 74 D15 0.05135 -0.02349 0.000001000.00000 75 D16 0.01653 -0.00633 0.000001000.00000 76 D17 -0.17399 0.19482 0.000001000.00000 77 D18 0.02550 -0.04130 0.000001000.00000 78 D19 -0.04089 0.00393 0.000001000.00000 79 D20 -0.05356 -0.00324 0.000001000.00000 80 D21 -0.03205 -0.00614 0.000001000.00000 81 D22 -0.04471 -0.01331 0.000001000.00000 82 D23 0.06544 0.00400 0.000001000.00000 83 D24 -0.01860 0.04903 0.000001000.00000 84 D25 0.20255 -0.11204 0.000001000.00000 85 D26 0.02428 -0.01082 0.000001000.00000 86 D27 -0.05976 0.03421 0.000001000.00000 87 D28 0.16139 -0.12686 0.000001000.00000 88 D29 0.12525 -0.09091 0.000001000.00000 89 D30 0.04121 -0.04588 0.000001000.00000 90 D31 0.26236 -0.20695 0.000001000.00000 91 D32 -0.07540 0.18469 0.000001000.00000 92 D33 -0.15944 0.22972 0.000001000.00000 93 D34 0.06171 0.06865 0.000001000.00000 94 D35 -0.01282 -0.02440 0.000001000.00000 95 D36 -0.04171 -0.02609 0.000001000.00000 96 D37 -0.09367 -0.02510 0.000001000.00000 97 D38 0.02100 -0.04086 0.000001000.00000 98 D39 -0.05406 -0.01664 0.000001000.00000 99 D40 -0.03533 0.00452 0.000001000.00000 100 D41 -0.03980 -0.01126 0.000001000.00000 101 D42 -0.09964 -0.00642 0.000001000.00000 102 D43 -0.00756 -0.02562 0.000001000.00000 103 D44 -0.01202 -0.04140 0.000001000.00000 104 D45 -0.07187 -0.03657 0.000001000.00000 105 D46 -0.03718 -0.01260 0.000001000.00000 106 D47 -0.04165 -0.02838 0.000001000.00000 107 D48 -0.10150 -0.02355 0.000001000.00000 108 D49 -0.00588 -0.02621 0.000001000.00000 109 D50 0.00297 -0.03628 0.000001000.00000 110 D51 -0.05682 0.00751 0.000001000.00000 111 D52 -0.06949 0.00034 0.000001000.00000 112 D53 -0.02181 -0.02263 0.000001000.00000 113 D54 0.04655 -0.00798 0.000001000.00000 114 D55 0.10636 -0.10289 0.000001000.00000 115 D56 -0.09429 0.17270 0.000001000.00000 RFO step: Lambda0=7.375459142D-07 Lambda=-1.05129998D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124255 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59024 -0.00044 0.00000 -0.00156 -0.00156 2.58868 R2 2.02375 0.00003 0.00000 -0.00008 -0.00008 2.02367 R3 2.03026 -0.00005 0.00000 -0.00014 -0.00014 2.03012 R4 2.63509 0.00005 0.00000 0.00014 0.00014 2.63523 R5 2.03047 -0.00002 0.00000 -0.00005 -0.00005 2.03042 R6 2.58691 0.00108 0.00000 0.00228 0.00228 2.58919 R7 2.03050 0.00000 0.00000 -0.00001 -0.00001 2.03049 R8 4.18276 -0.00025 0.00000 0.00007 0.00007 4.18283 R9 2.03000 0.00004 0.00000 0.00008 0.00008 2.03008 R10 2.02341 -0.00005 0.00000 -0.00007 -0.00007 2.02334 R11 4.70225 -0.00002 0.00000 -0.00177 -0.00177 4.70048 R12 2.59881 0.00083 0.00000 0.00154 0.00154 2.60034 R13 4.50920 -0.00001 0.00000 -0.00050 -0.00050 4.50870 R14 2.02897 0.00006 0.00000 0.00012 0.00012 2.02909 R15 2.02351 -0.00004 0.00000 -0.00014 -0.00014 2.02337 R16 4.50583 -0.00004 0.00000 0.00071 0.00071 4.50654 R17 2.02931 -0.00003 0.00000 -0.00009 -0.00009 2.02921 R18 2.02368 -0.00001 0.00000 -0.00006 -0.00006 2.02361 R19 4.16582 0.00013 0.00000 0.00304 0.00304 4.16886 A1 2.10766 0.00010 0.00000 0.00072 0.00072 2.10838 A2 2.09385 -0.00012 0.00000 -0.00077 -0.00077 2.09308 A3 2.00034 0.00002 0.00000 0.00038 0.00038 2.00072 A4 2.11982 0.00003 0.00000 -0.00010 -0.00010 2.11972 A5 2.07638 -0.00013 0.00000 -0.00077 -0.00077 2.07561 A6 2.06392 0.00008 0.00000 0.00032 0.00032 2.06424 A7 2.11980 0.00010 0.00000 0.00107 0.00107 2.12087 A8 2.06455 -0.00012 0.00000 -0.00089 -0.00089 2.06367 A9 2.07508 0.00003 0.00000 0.00039 0.00039 2.07547 A10 1.77172 -0.00013 0.00000 -0.00056 -0.00056 1.77116 A11 2.09399 0.00013 0.00000 0.00041 0.00041 2.09441 A12 2.10953 -0.00010 0.00000 0.00006 0.00006 2.10959 A13 1.61953 -0.00008 0.00000 0.00006 0.00006 1.61959 A14 1.80572 0.00002 0.00000 0.00070 0.00070 1.80643 A15 2.00164 -0.00005 0.00000 -0.00044 -0.00044 2.00120 A16 1.52998 0.00003 0.00000 0.00021 0.00021 1.53019 A17 1.93026 0.00012 0.00000 -0.00028 -0.00028 1.92997 A18 1.90459 -0.00013 0.00000 -0.00069 -0.00069 1.90390 A19 1.58702 -0.00002 0.00000 0.00001 0.00001 1.58703 A20 1.71810 -0.00007 0.00000 0.00033 0.00033 1.71843 A21 2.09058 0.00012 0.00000 0.00063 0.00063 2.09122 A22 2.09476 -0.00011 0.00000 -0.00024 -0.00024 2.09452 A23 1.30892 -0.00002 0.00000 -0.00070 -0.00070 1.30822 A24 2.05357 0.00011 0.00000 -0.00112 -0.00112 2.05245 A25 2.00949 0.00001 0.00000 0.00037 0.00037 2.00986 A26 1.72315 0.00008 0.00000 0.00017 0.00017 1.72331 A27 2.08932 -0.00005 0.00000 -0.00053 -0.00053 2.08879 A28 2.09289 0.00008 0.00000 0.00125 0.00125 2.09414 A29 1.30909 -0.00003 0.00000 -0.00093 -0.00093 1.30816 A30 2.05462 -0.00013 0.00000 -0.00086 -0.00086 2.05377 A31 2.00955 -0.00002 0.00000 -0.00021 -0.00021 2.00934 A32 1.17424 0.00008 0.00000 0.00119 0.00119 1.17544 A33 1.77649 0.00001 0.00000 -0.00045 -0.00045 1.77603 A34 1.50271 -0.00009 0.00000 -0.00106 -0.00106 1.50165 A35 1.80236 0.00008 0.00000 0.00088 0.00088 1.80324 A36 1.49648 0.00013 0.00000 -0.00029 -0.00029 1.49619 A37 1.60158 0.00012 0.00000 -0.00098 -0.00098 1.60060 A38 1.90525 0.00011 0.00000 0.00073 0.00073 1.90598 A39 1.59192 -0.00002 0.00000 -0.00125 -0.00125 1.59067 A40 1.60318 -0.00013 0.00000 -0.00075 -0.00075 1.60243 D1 0.58606 -0.00001 0.00000 0.00052 0.00052 0.58658 D2 -2.78866 -0.00004 0.00000 -0.00215 -0.00215 -2.79081 D3 -3.00050 0.00001 0.00000 0.00147 0.00147 -2.99902 D4 -0.09202 -0.00002 0.00000 -0.00120 -0.00120 -0.09322 D5 -1.76976 0.00003 0.00000 0.00112 0.00112 -1.76863 D6 1.79443 0.00005 0.00000 0.00050 0.00050 1.79494 D7 0.00230 -0.00005 0.00000 -0.00278 -0.00278 -0.00048 D8 2.90881 0.00006 0.00000 0.00006 0.00006 2.90887 D9 -2.90778 0.00002 0.00000 0.00002 0.00002 -2.90776 D10 -0.00127 0.00012 0.00000 0.00286 0.00286 0.00158 D11 1.02298 0.00012 0.00000 0.00211 0.00211 1.02508 D12 2.99627 0.00011 0.00000 0.00278 0.00278 2.99905 D13 -0.58128 0.00007 0.00000 0.00277 0.00277 -0.57851 D14 1.44450 0.00012 0.00000 0.00249 0.00249 1.44699 D15 -1.88215 0.00003 0.00000 -0.00059 -0.00059 -1.88274 D16 0.09114 0.00003 0.00000 0.00008 0.00008 0.09122 D17 2.79677 -0.00002 0.00000 0.00008 0.00008 2.79685 D18 -1.46062 0.00003 0.00000 -0.00020 -0.00021 -1.46083 D19 -0.88819 0.00020 0.00000 0.00243 0.00243 -0.88576 D20 -3.01925 0.00010 0.00000 0.00191 0.00191 -3.01734 D21 -3.06922 0.00010 0.00000 0.00193 0.00193 -3.06730 D22 1.08291 0.00000 0.00000 0.00140 0.00140 1.08431 D23 -0.43422 0.00004 0.00000 -0.00169 -0.00169 -0.43591 D24 -1.78958 0.00003 0.00000 -0.00070 -0.00070 -1.79028 D25 1.81979 -0.00001 0.00000 -0.00186 -0.00186 1.81794 D26 0.00416 0.00005 0.00000 -0.00122 -0.00122 0.00293 D27 -1.35120 0.00004 0.00000 -0.00023 -0.00023 -1.35144 D28 2.25817 0.00000 0.00000 -0.00139 -0.00139 2.25678 D29 1.35658 -0.00001 0.00000 -0.00184 -0.00184 1.35475 D30 0.00122 -0.00002 0.00000 -0.00084 -0.00084 0.00038 D31 -2.67259 -0.00006 0.00000 -0.00200 -0.00200 -2.67459 D32 -2.24533 0.00003 0.00000 0.00013 0.00013 -2.24520 D33 2.68249 0.00002 0.00000 0.00112 0.00112 2.68362 D34 0.00869 -0.00001 0.00000 -0.00004 -0.00004 0.00865 D35 2.02062 0.00008 0.00000 0.00149 0.00149 2.02210 D36 -2.19345 0.00001 0.00000 0.00087 0.00087 -2.19258 D37 -0.25861 0.00000 0.00000 0.00028 0.00028 -0.25832 D38 -1.02806 0.00006 0.00000 0.00188 0.00188 -1.02617 D39 1.88042 0.00003 0.00000 -0.00079 -0.00079 1.87963 D40 0.87588 0.00012 0.00000 0.00188 0.00188 0.87776 D41 3.00779 0.00009 0.00000 0.00095 0.00095 3.00874 D42 -1.26474 0.00007 0.00000 0.00066 0.00066 -1.26409 D43 -1.22946 0.00004 0.00000 0.00138 0.00138 -1.22808 D44 0.90245 0.00000 0.00000 0.00044 0.00044 0.90290 D45 2.91311 -0.00002 0.00000 0.00015 0.00015 2.91326 D46 3.05742 0.00003 0.00000 0.00120 0.00120 3.05861 D47 -1.09386 0.00000 0.00000 0.00027 0.00027 -1.09359 D48 0.91680 -0.00002 0.00000 -0.00003 -0.00003 0.91677 D49 1.25361 0.00009 0.00000 0.00157 0.00157 1.25518 D50 -0.92742 -0.00001 0.00000 0.00106 0.00106 -0.92636 D51 1.21764 0.00012 0.00000 0.00242 0.00242 1.22006 D52 -0.91342 0.00002 0.00000 0.00190 0.00190 -0.91152 D53 -2.92375 0.00001 0.00000 0.00156 0.00156 -2.92219 D54 0.00717 0.00005 0.00000 -0.00204 -0.00204 0.00513 D55 1.79797 0.00000 0.00000 -0.00218 -0.00218 1.79579 D56 -1.80394 0.00004 0.00000 -0.00021 -0.00021 -1.80415 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.005232 0.001800 NO RMS Displacement 0.001242 0.001200 NO Predicted change in Energy=-4.887315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105706 0.022495 0.102043 2 6 0 -0.023185 -0.185574 1.449867 3 6 0 1.088802 -0.217743 2.290752 4 6 0 2.358478 -0.043330 1.806197 5 6 0 2.204149 1.959778 0.877142 6 6 0 1.109154 1.986283 0.044209 7 1 0 -0.997170 -0.108062 1.896845 8 1 0 0.925756 -0.165173 3.351494 9 1 0 0.958576 -0.345873 -0.430591 10 1 0 -0.769063 0.173666 -0.502962 11 1 0 3.183712 0.058597 2.486388 12 1 0 2.625504 -0.388113 0.828326 13 1 0 3.189186 1.861978 0.461126 14 1 0 2.159869 2.435948 1.835131 15 1 0 1.247022 1.908530 -1.017875 16 1 0 0.215403 2.490053 0.351038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369868 0.000000 3 C 2.411357 1.394503 0.000000 4 C 2.825501 2.412369 1.370143 0.000000 5 C 2.959275 3.145087 2.825578 2.213460 0.000000 6 C 2.206064 2.824010 3.147238 2.963907 1.376043 7 H 2.110615 1.074450 2.125670 3.357496 3.945149 8 H 3.356581 2.125345 1.074486 2.110801 3.503159 9 H 1.070878 2.127364 2.727469 2.656028 2.928762 10 H 1.074293 2.121068 3.377825 3.893690 3.732945 11 H 3.893652 3.379080 2.122094 1.074271 2.676510 12 H 2.654330 2.728166 2.128185 1.070706 2.385900 13 H 3.608391 3.935659 3.476260 2.475781 1.073747 14 H 3.612193 3.433152 2.897732 2.487388 1.070720 15 H 2.472639 3.476845 3.936126 3.608390 2.123631 16 H 2.482514 2.902298 3.443469 3.623298 2.124403 6 7 8 9 10 6 C 0.000000 7 H 3.500735 0.000000 8 H 3.949751 2.411827 0.000000 9 H 2.384756 3.049337 3.786542 0.000000 10 H 2.666961 2.427030 4.224223 1.805518 0.000000 11 H 3.739519 4.225530 2.428343 3.691015 4.957205 12 H 2.924366 3.787338 3.050447 2.089331 3.689310 13 H 2.125042 4.844370 4.193648 3.262727 4.409944 14 H 2.124524 4.054959 3.253955 3.783534 4.377585 15 H 1.073814 4.195073 4.847148 2.347431 2.709149 16 H 1.070850 3.257308 4.069099 3.034094 2.657845 11 12 13 14 15 11 H 0.000000 12 H 1.805634 0.000000 13 H 2.711807 2.348507 0.000000 14 H 2.669117 3.034105 1.810200 0.000000 15 H 4.410542 3.253189 2.441642 3.041563 0.000000 16 H 4.391191 3.784208 3.041379 2.446714 1.810064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414610 1.414916 0.493095 2 6 0 1.287718 0.707783 -0.290603 3 6 0 1.300503 -0.686661 -0.289983 4 6 0 0.441321 -1.410459 0.494373 5 6 0 -1.524475 -0.699283 -0.233142 6 6 0 -1.535414 0.676705 -0.227437 7 1 0 1.818181 1.221244 -1.071250 8 1 0 1.841711 -1.190467 -1.069594 9 1 0 0.116259 1.045188 1.452818 10 1 0 0.333655 2.480021 0.378626 11 1 0 0.379791 -2.476969 0.381112 12 1 0 0.129946 -1.044098 1.451053 13 1 0 -2.028084 -1.240451 0.545606 14 1 0 -1.410854 -1.230048 -1.156082 15 1 0 -2.047936 1.201083 0.557054 16 1 0 -1.438239 1.216497 -1.147166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450978 3.6230313 2.3536291 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5344654984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603204872 A.U. after 11 cycles Convg = 0.5968D-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 -0.000123967 -0.000220224 -0.000357269 2 6 0.000126418 0.000113892 0.000233009 3 6 0.000209249 -0.000064398 -0.000020614 4 6 -0.000335110 0.000259206 -0.000081046 5 6 -0.000093965 -0.000165603 0.000093836 6 6 0.000329653 0.000228342 0.000049640 7 1 0.000000554 0.000008026 0.000019374 8 1 0.000064119 0.000000785 0.000009434 9 1 0.000026798 0.000108615 0.000027177 10 1 0.000000298 -0.000032418 -0.000048375 11 1 -0.000041057 -0.000012333 0.000040687 12 1 -0.000033701 -0.000134647 0.000008176 13 1 -0.000057588 -0.000059902 -0.000057931 14 1 -0.000023864 0.000114231 -0.000006912 15 1 -0.000035850 -0.000016267 -0.000015163 16 1 -0.000011985 -0.000127305 0.000105977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357269 RMS 0.000130296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000318409 RMS 0.000055975 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.04095 -0.00570 0.01354 0.01814 0.01838 Eigenvalues --- 0.01905 0.02643 0.03987 0.04048 0.04578 Eigenvalues --- 0.04688 0.05420 0.05645 0.05906 0.06767 Eigenvalues --- 0.06834 0.07488 0.07632 0.08186 0.08434 Eigenvalues --- 0.08957 0.09599 0.09896 0.13633 0.15188 Eigenvalues --- 0.15830 0.16773 0.18913 0.30863 0.32684 Eigenvalues --- 0.33986 0.35449 0.36014 0.36018 0.36248 Eigenvalues --- 0.36267 0.37214 0.37226 0.37230 0.37774 Eigenvalues --- 0.40335 0.455971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.04484 -0.00304 -0.00021 0.03944 0.00106 R6 R7 R8 R9 R10 1 -0.11228 0.00023 0.40001 -0.00590 -0.00685 R11 R12 R13 R14 R15 1 0.08041 -0.13482 0.06536 -0.00576 -0.01379 R16 R17 R18 R19 A1 1 0.13370 -0.00426 -0.00672 0.38507 0.05360 A2 A3 A4 A5 A6 1 0.00833 0.00974 0.03861 0.00678 -0.04401 A7 A8 A9 A10 A11 1 0.01598 -0.01475 0.01286 -0.03747 0.00404 A12 A13 A14 A15 A16 1 0.03404 -0.03405 0.03979 0.02524 0.04741 A17 A18 A19 A20 A21 1 -0.16258 -0.01112 -0.07849 0.00556 0.02842 A22 A23 A24 A25 A26 1 0.03815 -0.07460 -0.16536 0.03960 0.01159 A27 A28 A29 A30 A31 1 0.00638 0.05057 -0.05854 -0.12208 0.01586 A32 A33 A34 A35 A36 1 0.13164 -0.06224 -0.11213 0.00844 -0.15479 A37 A38 A39 A40 D1 1 -0.15245 -0.00006 -0.06410 -0.10174 -0.18168 D2 D3 D4 D5 D6 1 -0.18092 0.00662 0.00739 0.13652 -0.04135 D7 D8 D9 D10 D11 1 -0.02001 0.05105 -0.02731 0.04375 0.04213 D12 D13 D14 D15 D16 1 0.06681 0.24082 0.03152 -0.02584 -0.00116 D17 D18 D19 D20 D21 1 0.17285 -0.03645 0.01892 0.02360 0.01419 D22 D23 D24 D25 D26 1 0.01888 -0.02546 0.03537 -0.14444 -0.03500 D27 D28 D29 D30 D31 1 0.02583 -0.15397 -0.11721 -0.05639 -0.23619 D32 D33 D34 D35 D36 1 0.15478 0.21560 0.03580 -0.00945 -0.00711 D37 D38 D39 D40 D41 1 -0.00524 -0.02337 -0.02261 0.02181 0.00157 D42 D43 D44 D45 D46 1 0.01086 -0.00779 -0.02803 -0.01874 0.00756 D47 D48 D49 D50 D51 1 -0.01268 -0.00339 -0.00797 -0.01270 0.02273 D52 D53 D54 D55 D56 1 0.02741 -0.00416 -0.04169 -0.13344 0.13855 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03473 -0.04484 0.00005 -0.04095 2 R2 -0.01390 -0.00304 -0.00012 -0.00570 3 R3 -0.00879 -0.00021 -0.00006 0.01354 4 R4 -0.05427 0.03944 0.00000 0.01814 5 R5 -0.01149 0.00106 -0.00001 0.01838 6 R6 0.03979 -0.11228 0.00000 0.01905 7 R7 -0.01146 0.00023 -0.00004 0.02643 8 R8 0.01310 0.40001 0.00001 0.03987 9 R9 -0.00881 -0.00590 -0.00007 0.04048 10 R10 -0.01018 -0.00685 -0.00004 0.04578 11 R11 0.26567 0.08041 -0.00001 0.04688 12 R12 0.02201 -0.13482 -0.00003 0.05420 13 R13 0.29934 0.06536 0.00006 0.05645 14 R14 0.00248 -0.00576 -0.00002 0.05906 15 R15 0.00163 -0.01379 0.00008 0.06767 16 R16 0.21361 0.13370 -0.00002 0.06834 17 R17 0.00252 -0.00426 0.00005 0.07488 18 R18 0.00056 -0.00672 0.00004 0.07632 19 R19 -0.07654 0.38507 0.00007 0.08186 20 A1 -0.06208 0.05360 0.00004 0.08434 21 A2 -0.01078 0.00833 0.00021 0.08957 22 A3 -0.00241 0.00974 -0.00007 0.09599 23 A4 -0.04456 0.03861 -0.00003 0.09896 24 A5 0.00548 0.00678 -0.00003 0.13633 25 A6 0.02290 -0.04401 0.00000 0.15188 26 A7 -0.03879 0.01598 -0.00010 0.15830 27 A8 0.01969 -0.01475 0.00004 0.16773 28 A9 0.00299 0.01286 -0.00012 0.18913 29 A10 0.08533 -0.03747 0.00001 0.30863 30 A11 -0.01452 0.00404 -0.00005 0.32684 31 A12 -0.04777 0.03404 -0.00003 0.33986 32 A13 0.08602 -0.03405 -0.00007 0.35449 33 A14 -0.07137 0.03979 0.00000 0.36014 34 A15 -0.00890 0.02524 0.00000 0.36018 35 A16 -0.05020 0.04741 0.00001 0.36248 36 A17 0.12929 -0.16258 0.00001 0.36267 37 A18 -0.04362 -0.01112 0.00000 0.37214 38 A19 0.07386 -0.07849 0.00000 0.37226 39 A20 -0.04883 0.00556 -0.00001 0.37230 40 A21 -0.00712 0.02842 0.00015 0.37774 41 A22 -0.01326 0.03815 -0.00043 0.40335 42 A23 0.11122 -0.07460 -0.00015 0.45597 43 A24 0.11312 -0.16536 0.000001000.00000 44 A25 -0.05517 0.03960 0.000001000.00000 45 A26 0.00559 0.01159 0.000001000.00000 46 A27 -0.02882 0.00638 0.000001000.00000 47 A28 0.01207 0.05057 0.000001000.00000 48 A29 0.07106 -0.05854 0.000001000.00000 49 A30 0.09322 -0.12208 0.000001000.00000 50 A31 -0.06760 0.01586 0.000001000.00000 51 A32 -0.13203 0.13164 0.000001000.00000 52 A33 0.11149 -0.06224 0.000001000.00000 53 A34 0.15388 -0.11213 0.000001000.00000 54 A35 -0.09181 0.00844 0.000001000.00000 55 A36 0.15572 -0.15479 0.000001000.00000 56 A37 0.14063 -0.15245 0.000001000.00000 57 A38 -0.00741 -0.00006 0.000001000.00000 58 A39 0.06713 -0.06410 0.000001000.00000 59 A40 0.12336 -0.10174 0.000001000.00000 60 D1 0.25736 -0.18168 0.000001000.00000 61 D2 0.18111 -0.18092 0.000001000.00000 62 D3 0.06152 0.00662 0.000001000.00000 63 D4 -0.01473 0.00739 0.000001000.00000 64 D5 -0.21831 0.13652 0.000001000.00000 65 D6 -0.03119 -0.04135 0.000001000.00000 66 D7 0.00455 -0.02001 0.000001000.00000 67 D8 -0.07426 0.05105 0.000001000.00000 68 D9 0.08251 -0.02731 0.000001000.00000 69 D10 0.00370 0.04375 0.000001000.00000 70 D11 -0.02574 0.04213 0.000001000.00000 71 D12 -0.06047 0.06681 0.000001000.00000 72 D13 -0.25141 0.24082 0.000001000.00000 73 D14 -0.05152 0.03152 0.000001000.00000 74 D15 0.05148 -0.02584 0.000001000.00000 75 D16 0.01675 -0.00116 0.000001000.00000 76 D17 -0.17419 0.17285 0.000001000.00000 77 D18 0.02570 -0.03645 0.000001000.00000 78 D19 -0.04012 0.01892 0.000001000.00000 79 D20 -0.05302 0.02360 0.000001000.00000 80 D21 -0.03146 0.01419 0.000001000.00000 81 D22 -0.04436 0.01888 0.000001000.00000 82 D23 0.06490 -0.02546 0.000001000.00000 83 D24 -0.01907 0.03537 0.000001000.00000 84 D25 0.20215 -0.14444 0.000001000.00000 85 D26 0.02378 -0.03500 0.000001000.00000 86 D27 -0.06018 0.02583 0.000001000.00000 87 D28 0.16103 -0.15397 0.000001000.00000 88 D29 0.12477 -0.11721 0.000001000.00000 89 D30 0.04080 -0.05639 0.000001000.00000 90 D31 0.26202 -0.23619 0.000001000.00000 91 D32 -0.07569 0.15478 0.000001000.00000 92 D33 -0.15966 0.21560 0.000001000.00000 93 D34 0.06155 0.03580 0.000001000.00000 94 D35 -0.01213 -0.00945 0.000001000.00000 95 D36 -0.04117 -0.00711 0.000001000.00000 96 D37 -0.09335 -0.00524 0.000001000.00000 97 D38 0.02163 -0.02337 0.000001000.00000 98 D39 -0.05462 -0.02261 0.000001000.00000 99 D40 -0.03460 0.02181 0.000001000.00000 100 D41 -0.03926 0.00157 0.000001000.00000 101 D42 -0.09941 0.01086 0.000001000.00000 102 D43 -0.00684 -0.00779 0.000001000.00000 103 D44 -0.01149 -0.02803 0.000001000.00000 104 D45 -0.07165 -0.01874 0.000001000.00000 105 D46 -0.03665 0.00756 0.000001000.00000 106 D47 -0.04131 -0.01268 0.000001000.00000 107 D48 -0.10146 -0.00339 0.000001000.00000 108 D49 -0.00530 -0.00797 0.000001000.00000 109 D50 0.00336 -0.01270 0.000001000.00000 110 D51 -0.05618 0.02273 0.000001000.00000 111 D52 -0.06907 0.02741 0.000001000.00000 112 D53 -0.02135 -0.00416 0.000001000.00000 113 D54 0.04587 -0.04169 0.000001000.00000 114 D55 0.10574 -0.13344 0.000001000.00000 115 D56 -0.09472 0.13855 0.000001000.00000 RFO step: Lambda0=5.561059311D-08 Lambda=-5.70741134D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.02566308 RMS(Int)= 0.00048569 Iteration 2 RMS(Cart)= 0.00054357 RMS(Int)= 0.00020056 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58868 0.00024 0.00000 0.01160 0.01165 2.60032 R2 2.02367 -0.00005 0.00000 -0.00077 -0.00063 2.02304 R3 2.03012 0.00002 0.00000 0.00101 0.00101 2.03113 R4 2.63523 -0.00005 0.00000 -0.00122 -0.00104 2.63419 R5 2.03042 0.00001 0.00000 0.00033 0.00033 2.03075 R6 2.58919 -0.00032 0.00000 -0.00944 -0.00930 2.57989 R7 2.03049 0.00000 0.00000 0.00000 0.00000 2.03049 R8 4.18283 -0.00008 0.00000 -0.02655 -0.02694 4.15589 R9 2.03008 -0.00001 0.00000 0.00014 0.00014 2.03022 R10 2.02334 0.00004 0.00000 0.00050 0.00064 2.02398 R11 4.70048 -0.00003 0.00000 -0.04827 -0.04805 4.65243 R12 2.60034 -0.00021 0.00000 -0.00307 -0.00326 2.59709 R13 4.50870 0.00001 0.00000 -0.00707 -0.00705 4.50165 R14 2.02909 -0.00002 0.00000 -0.00075 -0.00075 2.02833 R15 2.02337 0.00004 0.00000 0.00065 0.00074 2.02410 R16 4.50654 0.00001 0.00000 0.00033 0.00027 4.50681 R17 2.02921 0.00001 0.00000 0.00056 0.00056 2.02978 R18 2.02361 -0.00002 0.00000 -0.00051 -0.00051 2.02310 R19 4.16886 0.00007 0.00000 -0.00605 -0.00617 4.16268 A1 2.10838 -0.00001 0.00000 -0.00037 -0.00035 2.10803 A2 2.09308 0.00005 0.00000 0.00153 0.00164 2.09472 A3 2.00072 -0.00001 0.00000 0.00007 -0.00002 2.00070 A4 2.11972 0.00000 0.00000 0.00169 0.00140 2.12112 A5 2.07561 0.00002 0.00000 -0.00554 -0.00558 2.07004 A6 2.06424 -0.00002 0.00000 -0.00208 -0.00216 2.06208 A7 2.12087 -0.00003 0.00000 -0.00393 -0.00403 2.11684 A8 2.06367 0.00008 0.00000 0.00945 0.00941 2.07308 A9 2.07547 -0.00005 0.00000 -0.00196 -0.00198 2.07349 A10 1.77116 0.00007 0.00000 0.01005 0.00972 1.78088 A11 2.09441 -0.00007 0.00000 -0.00607 -0.00604 2.08837 A12 2.10959 0.00001 0.00000 -0.00270 -0.00280 2.10680 A13 1.61959 0.00003 0.00000 0.02619 0.02622 1.64581 A14 1.80643 -0.00001 0.00000 0.00198 0.00210 1.80853 A15 2.00120 0.00003 0.00000 0.00019 0.00005 2.00125 A16 1.53019 -0.00001 0.00000 -0.01772 -0.01752 1.51267 A17 1.92997 0.00005 0.00000 0.00923 0.00884 1.93881 A18 1.90390 0.00001 0.00000 0.00299 0.00232 1.90623 A19 1.58703 0.00002 0.00000 0.01491 0.01509 1.60211 A20 1.71843 -0.00001 0.00000 0.02104 0.02069 1.73912 A21 2.09122 -0.00007 0.00000 -0.00992 -0.00985 2.08136 A22 2.09452 0.00000 0.00000 0.00413 0.00418 2.09870 A23 1.30822 0.00001 0.00000 -0.00545 -0.00496 1.30326 A24 2.05245 0.00003 0.00000 -0.01749 -0.01767 2.03477 A25 2.00986 0.00005 0.00000 0.00425 0.00425 2.01412 A26 1.72331 0.00001 0.00000 -0.02054 -0.02101 1.70230 A27 2.08879 0.00004 0.00000 0.00103 0.00113 2.08991 A28 2.09414 -0.00003 0.00000 -0.00169 -0.00165 2.09248 A29 1.30816 -0.00003 0.00000 0.00464 0.00499 1.31315 A30 2.05377 -0.00001 0.00000 0.01516 0.01515 2.06892 A31 2.00934 0.00001 0.00000 0.00234 0.00230 2.01163 A32 1.17544 0.00003 0.00000 -0.00312 -0.00316 1.17228 A33 1.77603 -0.00009 0.00000 -0.01057 -0.01088 1.76516 A34 1.50165 -0.00001 0.00000 0.00323 0.00323 1.50489 A35 1.80324 0.00004 0.00000 0.00505 0.00522 1.80845 A36 1.49619 0.00004 0.00000 0.00881 0.00899 1.50518 A37 1.60060 0.00001 0.00000 -0.01367 -0.01336 1.58724 A38 1.90598 0.00000 0.00000 -0.00053 -0.00129 1.90469 A39 1.59067 -0.00005 0.00000 -0.01286 -0.01278 1.57789 A40 1.60243 0.00000 0.00000 0.00989 0.01039 1.61282 D1 0.58658 -0.00007 0.00000 0.00963 0.00972 0.59630 D2 -2.79081 -0.00005 0.00000 -0.01981 -0.01985 -2.81066 D3 -2.99902 0.00000 0.00000 0.01282 0.01304 -2.98598 D4 -0.09322 0.00001 0.00000 -0.01662 -0.01653 -0.10976 D5 -1.76863 0.00011 0.00000 0.01042 0.01077 -1.75786 D6 1.79494 0.00004 0.00000 0.00702 0.00721 1.80215 D7 -0.00048 0.00003 0.00000 -0.02866 -0.02875 -0.02923 D8 2.90887 0.00001 0.00000 -0.01132 -0.01146 2.89741 D9 -2.90776 0.00001 0.00000 0.00105 0.00115 -2.90661 D10 0.00158 -0.00001 0.00000 0.01838 0.01844 0.02002 D11 1.02508 0.00002 0.00000 0.01130 0.01120 1.03629 D12 2.99905 0.00002 0.00000 0.01812 0.01790 3.01694 D13 -0.57851 -0.00007 0.00000 -0.00462 -0.00469 -0.58321 D14 1.44699 0.00003 0.00000 0.02372 0.02341 1.47040 D15 -1.88274 0.00002 0.00000 -0.00762 -0.00756 -1.89030 D16 0.09122 0.00002 0.00000 -0.00080 -0.00087 0.09036 D17 2.79685 -0.00007 0.00000 -0.02354 -0.02346 2.77339 D18 -1.46083 0.00002 0.00000 0.00480 0.00465 -1.45618 D19 -0.88576 -0.00007 0.00000 0.04774 0.04778 -0.83798 D20 -3.01734 -0.00001 0.00000 0.05155 0.05151 -2.96583 D21 -3.06730 -0.00001 0.00000 0.04928 0.04933 -3.01796 D22 1.08431 0.00004 0.00000 0.05309 0.05307 1.13737 D23 -0.43591 -0.00003 0.00000 -0.05333 -0.05303 -0.48894 D24 -1.79028 0.00000 0.00000 -0.04741 -0.04717 -1.83746 D25 1.81794 -0.00005 0.00000 -0.05209 -0.05206 1.76587 D26 0.00293 -0.00003 0.00000 -0.04262 -0.04265 -0.03972 D27 -1.35144 0.00000 0.00000 -0.03670 -0.03680 -1.38824 D28 2.25678 -0.00005 0.00000 -0.04139 -0.04169 2.21509 D29 1.35475 -0.00002 0.00000 -0.03750 -0.03746 1.31729 D30 0.00038 0.00000 0.00000 -0.03158 -0.03161 -0.03123 D31 -2.67459 -0.00005 0.00000 -0.03626 -0.03650 -2.71109 D32 -2.24520 -0.00006 0.00000 -0.04022 -0.03987 -2.28507 D33 2.68362 -0.00003 0.00000 -0.03430 -0.03402 2.64960 D34 0.00865 -0.00008 0.00000 -0.03898 -0.03891 -0.03026 D35 2.02210 -0.00001 0.00000 0.04285 0.04254 2.06464 D36 -2.19258 0.00002 0.00000 0.04862 0.04852 -2.14405 D37 -0.25832 0.00002 0.00000 0.05207 0.05225 -0.20607 D38 -1.02617 0.00001 0.00000 0.01228 0.01255 -1.01363 D39 1.87963 0.00002 0.00000 -0.01716 -0.01703 1.86259 D40 0.87776 -0.00003 0.00000 0.04970 0.04965 0.92741 D41 3.00874 -0.00001 0.00000 0.04524 0.04523 3.05397 D42 -1.26409 0.00000 0.00000 0.04739 0.04726 -1.21682 D43 -1.22808 -0.00001 0.00000 0.04988 0.04983 -1.17825 D44 0.90290 0.00001 0.00000 0.04543 0.04541 0.94830 D45 2.91326 0.00002 0.00000 0.04757 0.04744 2.96070 D46 3.05861 0.00000 0.00000 0.04892 0.04892 3.10753 D47 -1.09359 0.00002 0.00000 0.04446 0.04449 -1.04910 D48 0.91677 0.00003 0.00000 0.04661 0.04653 0.96330 D49 1.25518 -0.00006 0.00000 0.04713 0.04720 1.30237 D50 -0.92636 0.00000 0.00000 0.04867 0.04875 -0.87761 D51 1.22006 -0.00005 0.00000 0.04701 0.04712 1.26719 D52 -0.91152 0.00001 0.00000 0.05082 0.05086 -0.86067 D53 -2.92219 -0.00004 0.00000 0.04640 0.04654 -2.87565 D54 0.00513 -0.00004 0.00000 -0.06333 -0.06343 -0.05830 D55 1.79579 -0.00004 0.00000 -0.04750 -0.04787 1.74792 D56 -1.80415 -0.00007 0.00000 -0.05022 -0.05028 -1.85444 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.119623 0.001800 NO RMS Displacement 0.025691 0.001200 NO Predicted change in Energy=-2.926748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118640 0.016965 0.087071 2 6 0 -0.020489 -0.196489 1.439307 3 6 0 1.081059 -0.202483 2.293512 4 6 0 2.348711 -0.029907 1.816964 5 6 0 2.215100 1.947485 0.863776 6 6 0 1.096641 1.990642 0.066317 7 1 0 -0.999437 -0.114932 1.874998 8 1 0 0.914099 -0.144617 3.353369 9 1 0 0.981827 -0.337587 -0.437593 10 1 0 -0.751795 0.159408 -0.527181 11 1 0 3.165876 0.076215 2.506309 12 1 0 2.624629 -0.399180 0.850193 13 1 0 3.179903 1.830454 0.408213 14 1 0 2.214221 2.428375 1.820865 15 1 0 1.200984 1.936216 -1.001330 16 1 0 0.211932 2.482895 0.414340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376031 0.000000 3 C 2.417186 1.393954 0.000000 4 C 2.822754 2.404888 1.365220 0.000000 5 C 2.953865 3.150511 2.820028 2.199204 0.000000 6 C 2.202798 2.813650 3.125770 2.952129 1.374319 7 H 2.112860 1.074625 2.123978 3.349731 3.950871 8 H 3.365645 2.130676 1.074487 2.105188 3.502509 9 H 1.070547 2.132440 2.736245 2.654443 2.904492 10 H 1.074827 2.128038 3.383286 3.891528 3.732887 11 H 3.891256 3.371318 2.114100 1.074345 2.665247 12 H 2.652454 2.717497 2.122374 1.071046 2.382170 13 H 3.572562 3.926087 3.477403 2.477176 1.073349 14 H 3.634886 3.468346 2.903251 2.461962 1.071110 15 H 2.457562 3.463688 3.929936 3.622940 2.123011 16 H 2.489301 2.878137 3.390858 3.584320 2.121636 6 7 8 9 10 6 C 0.000000 7 H 3.478263 0.000000 8 H 3.923948 2.418281 0.000000 9 H 2.384902 3.053369 3.796475 0.000000 10 H 2.668777 2.430443 4.233946 1.805678 0.000000 11 H 3.728315 4.217218 2.415943 3.688884 4.955515 12 H 2.942866 3.776888 3.042468 2.088298 3.689094 13 H 2.117199 4.837651 4.208173 3.201145 4.373283 14 H 2.125802 4.098651 3.264839 3.777562 4.411211 15 H 1.074113 4.162010 4.834829 2.352872 2.682389 16 H 1.070581 3.217086 4.004341 3.045265 2.685856 11 12 13 14 15 11 H 0.000000 12 H 1.806010 0.000000 13 H 2.734878 2.339860 0.000000 14 H 2.628334 3.017567 1.812632 0.000000 15 H 4.429891 3.302874 2.431895 3.038693 0.000000 16 H 4.346749 3.783838 3.038843 2.447538 1.811409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429418 -1.409930 0.502097 2 6 0 -1.301878 -0.688386 -0.279983 3 6 0 -1.282298 0.705306 -0.298629 4 6 0 -0.417236 1.412750 0.485601 5 6 0 1.536126 0.677707 -0.207641 6 6 0 1.511657 -0.695555 -0.255673 7 1 0 -1.834336 -1.198419 -1.061759 8 1 0 -1.812761 1.219706 -1.078707 9 1 0 -0.113560 -1.039412 1.455522 10 1 0 -0.366324 -2.477344 0.393008 11 1 0 -0.342948 2.478053 0.368010 12 1 0 -0.132236 1.048798 1.451754 13 1 0 2.044790 1.165240 0.602082 14 1 0 1.451793 1.250682 -1.108676 15 1 0 2.023824 -1.264332 0.497916 16 1 0 1.380038 -1.194324 -1.193782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4504781 3.6427503 2.3642448 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8156847187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603015216 A.U. after 14 cycles Convg = 0.4372D-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 0.000738308 0.000350688 0.004512004 2 6 -0.000552585 0.003732269 -0.002236831 3 6 -0.005235784 -0.003160608 0.000202745 4 6 0.005922357 0.000478377 -0.001847529 5 6 0.002084912 -0.001271146 0.002283025 6 6 -0.003169327 -0.001244324 -0.002222729 7 1 -0.000170803 -0.001006611 -0.000107410 8 1 -0.001093752 0.000352203 -0.000307900 9 1 0.000046120 -0.000488419 -0.000142138 10 1 0.000142993 -0.000238337 0.000566222 11 1 0.000502571 0.000500235 -0.000523953 12 1 0.000192856 0.000188849 0.000031224 13 1 0.000831397 0.000643048 0.000525172 14 1 -0.000007915 0.000350790 -0.000625319 15 1 -0.000087381 0.000288511 0.000280663 16 1 -0.000143966 0.000524473 -0.000387245 ------------------------------------------------------------------- Cartesian Forces: Max 0.005922357 RMS 0.001771433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006142566 RMS 0.000852385 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.06618 0.00206 0.01297 0.01788 0.01847 Eigenvalues --- 0.02074 0.02704 0.03584 0.04063 0.04599 Eigenvalues --- 0.04770 0.05343 0.05636 0.05932 0.06457 Eigenvalues --- 0.06815 0.07493 0.07573 0.07929 0.08439 Eigenvalues --- 0.08907 0.09473 0.09983 0.13490 0.15041 Eigenvalues --- 0.15959 0.16659 0.19067 0.30753 0.32735 Eigenvalues --- 0.33929 0.35475 0.36015 0.36019 0.36249 Eigenvalues --- 0.36267 0.37214 0.37224 0.37230 0.37682 Eigenvalues --- 0.42351 0.454161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05005 -0.01026 0.00100 0.07217 -0.00218 R6 R7 R8 R9 R10 1 -0.13939 0.00172 0.43393 -0.00652 -0.00515 R11 R12 R13 R14 R15 1 0.18400 -0.15120 0.08330 -0.00531 -0.00867 R16 R17 R18 R19 A1 1 0.13907 -0.00477 -0.00559 0.43175 0.02340 A2 A3 A4 A5 A6 1 0.03226 0.01702 0.02891 0.01725 -0.02649 A7 A8 A9 A10 A11 1 0.01572 -0.01148 -0.00385 -0.02135 0.01056 A12 A13 A14 A15 A16 1 0.03796 -0.02195 0.00517 0.02888 0.02705 A17 A18 A19 A20 A21 1 -0.17824 0.00327 -0.08108 0.01227 0.04132 A22 A23 A24 A25 A26 1 0.01974 -0.06463 -0.12400 0.02186 -0.00879 A27 A28 A29 A30 A31 1 0.02980 0.02094 -0.04121 -0.09251 0.01651 A32 A33 A34 A35 A36 1 0.15262 -0.04721 -0.13031 0.00155 -0.16224 A37 A38 A39 A40 D1 1 -0.11219 -0.01964 -0.06029 -0.07266 -0.23081 D2 D3 D4 D5 D6 1 -0.14946 -0.03624 0.04511 0.13130 -0.05697 D7 D8 D9 D10 D11 1 0.03770 0.03929 -0.04965 -0.04806 -0.00139 D12 D13 D14 D15 D16 1 -0.00511 0.19509 -0.02447 -0.00207 -0.00578 D17 D18 D19 D20 D21 1 0.19441 -0.02514 0.00307 -0.00788 -0.00144 D22 D23 D24 D25 D26 1 -0.01238 0.01187 0.06403 -0.10420 -0.00135 D27 D28 D29 D30 D31 1 0.05080 -0.11743 -0.06677 -0.01461 -0.18284 D32 D33 D34 D35 D36 1 0.14104 0.19320 0.02497 -0.00755 0.02502 D37 D38 D39 D40 D41 1 0.03079 -0.05308 0.02827 0.00109 0.00404 D42 D43 D44 D45 D46 1 0.01555 0.00383 0.00678 0.01829 0.01701 D47 D48 D49 D50 D51 1 0.01997 0.03148 -0.02231 -0.02681 0.00698 D52 D53 D54 D55 D56 1 -0.00397 -0.01840 -0.00984 -0.08848 0.11932 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03999 -0.05005 -0.00202 -0.06618 2 R2 -0.01366 -0.01026 -0.00051 0.00206 3 R3 -0.00870 0.00100 0.00032 0.01297 4 R4 -0.05662 0.07217 -0.00039 0.01788 5 R5 -0.01173 -0.00218 -0.00001 0.01847 6 R6 0.03589 -0.13939 -0.00119 0.02074 7 R7 -0.01182 0.00172 0.00065 0.02704 8 R8 0.00738 0.43393 0.00062 0.03584 9 R9 -0.00903 -0.00652 -0.00016 0.04063 10 R10 -0.01002 -0.00515 -0.00016 0.04599 11 R11 0.25954 0.18400 -0.00043 0.04770 12 R12 0.02104 -0.15120 0.00006 0.05343 13 R13 0.30734 0.08330 -0.00006 0.05636 14 R14 0.00230 -0.00531 0.00030 0.05932 15 R15 0.00115 -0.00867 0.00001 0.06457 16 R16 0.22119 0.13907 -0.00004 0.06815 17 R17 0.00283 -0.00477 0.00024 0.07493 18 R18 0.00040 -0.00559 -0.00001 0.07573 19 R19 -0.07854 0.43175 -0.00011 0.07929 20 A1 -0.06191 0.02340 0.00034 0.08439 21 A2 -0.01109 0.03226 -0.00052 0.08907 22 A3 -0.00302 0.01702 0.00034 0.09473 23 A4 -0.04507 0.02891 0.00009 0.09983 24 A5 0.00238 0.01725 -0.00009 0.13490 25 A6 0.02122 -0.02649 0.00002 0.15041 26 A7 -0.04217 0.01572 0.00121 0.15959 27 A8 0.02478 -0.01148 0.00031 0.16659 28 A9 0.00312 -0.00385 0.00174 0.19067 29 A10 0.09269 -0.02135 0.00006 0.30753 30 A11 -0.01711 0.01056 0.00098 0.32735 31 A12 -0.05351 0.03796 0.00019 0.33929 32 A13 0.09797 -0.02195 0.00080 0.35475 33 A14 -0.07371 0.00517 -0.00007 0.36015 34 A15 -0.00995 0.02888 0.00004 0.36019 35 A16 -0.05797 0.02705 -0.00009 0.36249 36 A17 0.13601 -0.17824 -0.00015 0.36267 37 A18 -0.04283 0.00327 -0.00011 0.37214 38 A19 0.07974 -0.08108 -0.00015 0.37224 39 A20 -0.04213 0.01227 0.00002 0.37230 40 A21 -0.01042 0.04132 -0.00152 0.37682 41 A22 -0.01235 0.01974 0.00817 0.42351 42 A23 0.11227 -0.06463 0.00065 0.45416 43 A24 0.10896 -0.12400 0.000001000.00000 44 A25 -0.05604 0.02186 0.000001000.00000 45 A26 -0.00270 -0.00879 0.000001000.00000 46 A27 -0.02773 0.02980 0.000001000.00000 47 A28 0.01109 0.02094 0.000001000.00000 48 A29 0.07592 -0.04121 0.000001000.00000 49 A30 0.10133 -0.09251 0.000001000.00000 50 A31 -0.06808 0.01651 0.000001000.00000 51 A32 -0.13643 0.15262 0.000001000.00000 52 A33 0.11070 -0.04721 0.000001000.00000 53 A34 0.15913 -0.13031 0.000001000.00000 54 A35 -0.09300 0.00155 0.000001000.00000 55 A36 0.16339 -0.16224 0.000001000.00000 56 A37 0.13960 -0.11219 0.000001000.00000 57 A38 -0.00897 -0.01964 0.000001000.00000 58 A39 0.06524 -0.06029 0.000001000.00000 59 A40 0.12896 -0.07266 0.000001000.00000 60 D1 0.26750 -0.23081 0.000001000.00000 61 D2 0.17772 -0.14946 0.000001000.00000 62 D3 0.06771 -0.03624 0.000001000.00000 63 D4 -0.02208 0.04511 0.000001000.00000 64 D5 -0.22062 0.13130 0.000001000.00000 65 D6 -0.03001 -0.05697 0.000001000.00000 66 D7 -0.00525 0.03770 0.000001000.00000 67 D8 -0.08119 0.03929 0.000001000.00000 68 D9 0.08684 -0.04965 0.000001000.00000 69 D10 0.01091 -0.04806 0.000001000.00000 70 D11 -0.02128 -0.00139 0.000001000.00000 71 D12 -0.05527 -0.00511 0.000001000.00000 72 D13 -0.25852 0.19509 0.000001000.00000 73 D14 -0.04303 -0.02447 0.000001000.00000 74 D15 0.05207 -0.00207 0.000001000.00000 75 D16 0.01808 -0.00578 0.000001000.00000 76 D17 -0.18517 0.19441 0.000001000.00000 77 D18 0.03032 -0.02514 0.000001000.00000 78 D19 -0.02367 0.00307 0.000001000.00000 79 D20 -0.03575 -0.00788 0.000001000.00000 80 D21 -0.01414 -0.00144 0.000001000.00000 81 D22 -0.02622 -0.01238 0.000001000.00000 82 D23 0.04776 0.01187 0.000001000.00000 83 D24 -0.03799 0.06403 0.000001000.00000 84 D25 0.18619 -0.10420 0.000001000.00000 85 D26 0.00819 -0.00135 0.000001000.00000 86 D27 -0.07757 0.05080 0.000001000.00000 87 D28 0.14662 -0.11743 0.000001000.00000 88 D29 0.11386 -0.06677 0.000001000.00000 89 D30 0.02810 -0.01461 0.000001000.00000 90 D31 0.25229 -0.18284 0.000001000.00000 91 D32 -0.09268 0.14104 0.000001000.00000 92 D33 -0.17844 0.19320 0.000001000.00000 93 D34 0.04575 0.02497 0.000001000.00000 94 D35 0.00524 -0.00755 0.000001000.00000 95 D36 -0.02238 0.02502 0.000001000.00000 96 D37 -0.07091 0.03079 0.000001000.00000 97 D38 0.02578 -0.05308 0.000001000.00000 98 D39 -0.06401 0.02827 0.000001000.00000 99 D40 -0.01508 0.00109 0.000001000.00000 100 D41 -0.02016 0.00404 0.000001000.00000 101 D42 -0.08150 0.01555 0.000001000.00000 102 D43 0.01347 0.00383 0.000001000.00000 103 D44 0.00839 0.00678 0.000001000.00000 104 D45 -0.05295 0.01829 0.000001000.00000 105 D46 -0.01749 0.01701 0.000001000.00000 106 D47 -0.02258 0.01997 0.000001000.00000 107 D48 -0.08391 0.03148 0.000001000.00000 108 D49 0.01178 -0.02231 0.000001000.00000 109 D50 0.02131 -0.02681 0.000001000.00000 110 D51 -0.03970 0.00698 0.000001000.00000 111 D52 -0.05178 -0.00397 0.000001000.00000 112 D53 -0.00425 -0.01840 0.000001000.00000 113 D54 0.02422 -0.00984 0.000001000.00000 114 D55 0.09031 -0.08848 0.000001000.00000 115 D56 -0.11623 0.11932 0.000001000.00000 RFO step: Lambda0=6.144612094D-05 Lambda=-4.21636980D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01890819 RMS(Int)= 0.00026457 Iteration 2 RMS(Cart)= 0.00029280 RMS(Int)= 0.00011068 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60032 -0.00358 0.00000 -0.01109 -0.01107 2.58925 R2 2.02304 0.00075 0.00000 0.00047 0.00053 2.02357 R3 2.03113 -0.00047 0.00000 -0.00099 -0.00099 2.03014 R4 2.63419 -0.00098 0.00000 0.00119 0.00129 2.63548 R5 2.03075 0.00004 0.00000 -0.00032 -0.00032 2.03042 R6 2.57989 0.00614 0.00000 0.00872 0.00881 2.58870 R7 2.03049 -0.00011 0.00000 -0.00002 -0.00002 2.03047 R8 4.15589 -0.00060 0.00000 0.02326 0.02305 4.17894 R9 2.03022 0.00010 0.00000 -0.00013 -0.00013 2.03009 R10 2.02398 -0.00039 0.00000 -0.00058 -0.00050 2.02349 R11 4.65243 0.00039 0.00000 0.04129 0.04141 4.69384 R12 2.59709 0.00341 0.00000 0.00311 0.00301 2.60010 R13 4.50165 -0.00012 0.00000 0.00647 0.00649 4.50813 R14 2.02833 0.00045 0.00000 0.00077 0.00077 2.02911 R15 2.02410 -0.00057 0.00000 -0.00061 -0.00056 2.02354 R16 4.50681 -0.00029 0.00000 0.00095 0.00092 4.50773 R17 2.02978 -0.00030 0.00000 -0.00062 -0.00062 2.02915 R18 2.02310 0.00023 0.00000 0.00049 0.00049 2.02359 R19 4.16268 -0.00046 0.00000 0.00854 0.00849 4.17117 A1 2.10803 0.00047 0.00000 -0.00009 -0.00008 2.10796 A2 2.09472 -0.00076 0.00000 -0.00072 -0.00066 2.09406 A3 2.00070 0.00007 0.00000 0.00043 0.00038 2.00108 A4 2.12112 0.00015 0.00000 -0.00145 -0.00167 2.11945 A5 2.07004 -0.00002 0.00000 0.00553 0.00546 2.07549 A6 2.06208 0.00006 0.00000 0.00262 0.00251 2.06459 A7 2.11684 0.00030 0.00000 0.00352 0.00346 2.12030 A8 2.07308 -0.00128 0.00000 -0.00853 -0.00857 2.06450 A9 2.07349 0.00092 0.00000 0.00184 0.00181 2.07529 A10 1.78088 -0.00073 0.00000 -0.00698 -0.00718 1.77370 A11 2.08837 0.00095 0.00000 0.00534 0.00534 2.09370 A12 2.10680 -0.00041 0.00000 0.00235 0.00230 2.10909 A13 1.64581 -0.00036 0.00000 -0.01906 -0.01904 1.62677 A14 1.80853 -0.00021 0.00000 -0.00340 -0.00332 1.80521 A15 2.00125 -0.00030 0.00000 0.00004 -0.00006 2.00120 A16 1.51267 -0.00005 0.00000 0.01149 0.01160 1.52427 A17 1.93881 0.00010 0.00000 -0.00768 -0.00790 1.93091 A18 1.90623 -0.00044 0.00000 -0.00079 -0.00115 1.90508 A19 1.60211 -0.00027 0.00000 -0.01139 -0.01129 1.59083 A20 1.73912 -0.00017 0.00000 -0.01419 -0.01438 1.72475 A21 2.08136 0.00084 0.00000 0.00844 0.00848 2.08984 A22 2.09870 -0.00044 0.00000 -0.00433 -0.00430 2.09440 A23 1.30326 -0.00014 0.00000 0.00345 0.00374 1.30700 A24 2.03477 0.00056 0.00000 0.01473 0.01463 2.04940 A25 2.01412 -0.00040 0.00000 -0.00414 -0.00413 2.00998 A26 1.70230 -0.00012 0.00000 0.01383 0.01356 1.71586 A27 2.08991 -0.00024 0.00000 0.00041 0.00046 2.09037 A28 2.09248 0.00031 0.00000 0.00055 0.00057 2.09305 A29 1.31315 0.00036 0.00000 -0.00283 -0.00266 1.31048 A30 2.06892 -0.00016 0.00000 -0.01055 -0.01051 2.05841 A31 2.01163 -0.00015 0.00000 -0.00183 -0.00186 2.00978 A32 1.17228 -0.00012 0.00000 0.00380 0.00378 1.17606 A33 1.76516 0.00079 0.00000 0.00775 0.00758 1.77274 A34 1.50489 -0.00009 0.00000 -0.00368 -0.00368 1.50121 A35 1.80845 -0.00009 0.00000 -0.00368 -0.00359 1.80487 A36 1.50518 0.00030 0.00000 -0.00756 -0.00746 1.49772 A37 1.58724 0.00066 0.00000 0.01141 0.01157 1.59882 A38 1.90469 0.00002 0.00000 0.00030 -0.00012 1.90457 A39 1.57789 0.00049 0.00000 0.00907 0.00911 1.58700 A40 1.61282 -0.00037 0.00000 -0.00757 -0.00731 1.60551 D1 0.59630 -0.00009 0.00000 -0.01363 -0.01358 0.58272 D2 -2.81066 0.00072 0.00000 0.01587 0.01586 -2.79480 D3 -2.98598 -0.00065 0.00000 -0.01453 -0.01441 -3.00039 D4 -0.10976 0.00016 0.00000 0.01497 0.01502 -0.09474 D5 -1.75786 -0.00088 0.00000 -0.00683 -0.00665 -1.76451 D6 1.80215 -0.00014 0.00000 -0.00571 -0.00561 1.79654 D7 -0.02923 0.00057 0.00000 0.02644 0.02639 -0.00283 D8 2.89741 0.00032 0.00000 0.00963 0.00958 2.90699 D9 -2.90661 -0.00022 0.00000 -0.00336 -0.00330 -2.90992 D10 0.02002 -0.00048 0.00000 -0.02017 -0.02011 -0.00009 D11 1.03629 -0.00030 0.00000 -0.01099 -0.01106 1.02523 D12 3.01694 -0.00063 0.00000 -0.01765 -0.01778 2.99916 D13 -0.58321 -0.00012 0.00000 0.00164 0.00160 -0.58160 D14 1.47040 -0.00042 0.00000 -0.02040 -0.02056 1.44984 D15 -1.89030 0.00021 0.00000 0.00706 0.00710 -1.88320 D16 0.09036 -0.00011 0.00000 0.00041 0.00037 0.09073 D17 2.77339 0.00039 0.00000 0.01970 0.01976 2.79315 D18 -1.45618 0.00010 0.00000 -0.00234 -0.00241 -1.45859 D19 -0.83798 0.00088 0.00000 -0.03445 -0.03445 -0.87243 D20 -2.96583 0.00020 0.00000 -0.03854 -0.03857 -3.00440 D21 -3.01796 0.00024 0.00000 -0.03585 -0.03583 -3.05379 D22 1.13737 -0.00044 0.00000 -0.03993 -0.03994 1.09743 D23 -0.48894 0.00060 0.00000 0.03981 0.03995 -0.44898 D24 -1.83746 0.00026 0.00000 0.03538 0.03549 -1.80196 D25 1.76587 0.00048 0.00000 0.03800 0.03800 1.80388 D26 -0.03972 0.00059 0.00000 0.03244 0.03241 -0.00731 D27 -1.38824 0.00025 0.00000 0.02801 0.02795 -1.36029 D28 2.21509 0.00047 0.00000 0.03064 0.03046 2.24555 D29 1.31729 0.00038 0.00000 0.02924 0.02925 1.34654 D30 -0.03123 0.00004 0.00000 0.02481 0.02479 -0.00644 D31 -2.71109 0.00026 0.00000 0.02743 0.02730 -2.68378 D32 -2.28507 0.00029 0.00000 0.02812 0.02830 -2.25677 D33 2.64960 -0.00006 0.00000 0.02369 0.02384 2.67344 D34 -0.03026 0.00017 0.00000 0.02632 0.02636 -0.00390 D35 2.06464 0.00012 0.00000 -0.02956 -0.02973 2.03492 D36 -2.14405 -0.00009 0.00000 -0.03231 -0.03235 -2.17640 D37 -0.20607 -0.00008 0.00000 -0.03499 -0.03491 -0.24098 D38 -1.01363 -0.00056 0.00000 -0.01393 -0.01378 -1.02741 D39 1.86259 0.00025 0.00000 0.01557 0.01566 1.87825 D40 0.92741 0.00060 0.00000 -0.03474 -0.03476 0.89265 D41 3.05397 0.00054 0.00000 -0.03049 -0.03050 3.02347 D42 -1.21682 0.00041 0.00000 -0.03208 -0.03215 -1.24898 D43 -1.17825 0.00010 0.00000 -0.03426 -0.03428 -1.21253 D44 0.94830 0.00005 0.00000 -0.03001 -0.03002 0.91829 D45 2.96070 -0.00008 0.00000 -0.03160 -0.03167 2.92903 D46 3.10753 0.00005 0.00000 -0.03369 -0.03369 3.07384 D47 -1.04910 0.00000 0.00000 -0.02944 -0.02943 -1.07853 D48 0.96330 -0.00013 0.00000 -0.03104 -0.03108 0.93222 D49 1.30237 0.00058 0.00000 -0.03450 -0.03447 1.26791 D50 -0.87761 -0.00006 0.00000 -0.03590 -0.03584 -0.91345 D51 1.26719 0.00049 0.00000 -0.03398 -0.03392 1.23326 D52 -0.86067 -0.00019 0.00000 -0.03806 -0.03804 -0.89871 D53 -2.87565 0.00019 0.00000 -0.03403 -0.03394 -2.90959 D54 -0.05830 0.00077 0.00000 0.04706 0.04700 -0.01130 D55 1.74792 0.00055 0.00000 0.03649 0.03630 1.78422 D56 -1.85444 0.00046 0.00000 0.03538 0.03535 -1.81908 Item Value Threshold Converged? Maximum Force 0.006143 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.086719 0.001800 NO RMS Displacement 0.018902 0.001200 NO Predicted change in Energy=-1.903343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108704 0.020275 0.099212 2 6 0 -0.023761 -0.186751 1.447160 3 6 0 1.086118 -0.215492 2.291171 4 6 0 2.356402 -0.041342 1.808861 5 6 0 2.207756 1.956814 0.873140 6 6 0 1.106034 1.988773 0.049535 7 1 0 -0.999276 -0.110820 1.891066 8 1 0 0.921067 -0.160458 3.351469 9 1 0 0.965801 -0.343820 -0.429453 10 1 0 -0.764068 0.167699 -0.509607 11 1 0 3.179651 0.063220 2.491064 12 1 0 2.626095 -0.391487 0.833545 13 1 0 3.188186 1.854218 0.447476 14 1 0 2.174781 2.435789 1.830288 15 1 0 1.233359 1.916931 -1.014248 16 1 0 0.215052 2.489912 0.368450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370172 0.000000 3 C 2.411556 1.394636 0.000000 4 C 2.824684 2.411876 1.369880 0.000000 5 C 2.958913 3.147069 2.826269 2.211402 0.000000 6 C 2.207288 2.821826 3.143900 2.963110 1.375914 7 H 2.110817 1.074453 2.126008 3.357404 3.949221 8 H 3.357048 2.125978 1.074478 2.110453 3.504358 9 H 1.070825 2.127341 2.726304 2.652416 2.920979 10 H 1.074303 2.121939 3.378517 3.893113 3.734255 11 H 3.892751 3.378471 2.121442 1.074278 2.673567 12 H 2.654439 2.727668 2.127716 1.070783 2.385602 13 H 3.601089 3.934657 3.478735 2.477576 1.073758 14 H 3.619393 3.443558 2.902911 2.483873 1.070811 15 H 2.470212 3.473379 3.936331 3.614693 2.124447 16 H 2.486545 2.895716 3.431445 3.614887 2.123623 6 7 8 9 10 6 C 0.000000 7 H 3.497407 0.000000 8 H 3.944131 2.413081 0.000000 9 H 2.385390 3.049693 3.785629 0.000000 10 H 2.669500 2.428194 4.225550 1.805692 0.000000 11 H 3.737474 4.225366 2.427247 3.687307 4.956598 12 H 2.931023 3.786878 3.049661 2.086627 3.689167 13 H 2.124104 4.845634 4.199038 3.246440 4.402348 14 H 2.124411 4.069834 3.259799 3.780779 4.388185 15 H 1.073782 4.187754 4.844849 2.350440 2.702626 16 H 1.070838 3.249116 4.052322 3.038142 2.668769 11 12 13 14 15 11 H 0.000000 12 H 1.805700 0.000000 13 H 2.717352 2.346953 0.000000 14 H 2.659977 3.031612 1.810354 0.000000 15 H 4.417184 3.268463 2.441704 3.040867 0.000000 16 H 4.379859 3.785749 3.041360 2.445492 1.810279 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421822 -1.412056 0.496328 2 6 0 -1.291507 -0.702073 -0.289129 3 6 0 -1.296086 0.692552 -0.292273 4 6 0 -0.433955 1.412599 0.491841 5 6 0 1.529414 0.691665 -0.226310 6 6 0 1.529730 -0.684225 -0.234307 7 1 0 -1.825138 -1.214840 -1.068075 8 1 0 -1.833026 1.198222 -1.073616 9 1 0 -0.118406 -1.039241 1.453206 10 1 0 -0.347168 -2.478121 0.386520 11 1 0 -0.366092 2.478429 0.375765 12 1 0 -0.129123 1.047357 1.451139 13 1 0 2.035174 1.219857 0.559932 14 1 0 1.425818 1.232395 -1.144740 15 1 0 2.040622 -1.221777 0.542247 16 1 0 1.422698 -1.213052 -1.159283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456645 3.6241443 2.3547270 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5554237579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603205534 A.U. after 11 cycles Convg = 0.9286D-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 0.000009748 -0.000034969 0.000045217 2 6 0.000167658 0.000146275 0.000106818 3 6 -0.000210374 -0.000139325 -0.000061960 4 6 0.000095564 0.000171187 -0.000132409 5 6 0.000044594 -0.000007465 0.000138878 6 6 0.000027559 0.000024822 -0.000061517 7 1 0.000005828 -0.000027768 0.000024504 8 1 -0.000042138 0.000017467 -0.000012672 9 1 -0.000043442 0.000035905 -0.000058655 10 1 -0.000010889 -0.000003446 0.000033247 11 1 0.000010607 -0.000021997 -0.000011402 12 1 -0.000014990 -0.000030460 0.000011071 13 1 0.000020376 -0.000003560 0.000017581 14 1 -0.000042290 -0.000022264 -0.000017247 15 1 0.000027680 -0.000051146 0.000019064 16 1 -0.000045491 -0.000053257 -0.000040519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210374 RMS 0.000070911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202685 RMS 0.000028897 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.05963 0.00198 0.01116 0.01599 0.01820 Eigenvalues --- 0.01949 0.02696 0.02762 0.04052 0.04548 Eigenvalues --- 0.04725 0.05351 0.05600 0.05925 0.06432 Eigenvalues --- 0.06827 0.07340 0.07474 0.07592 0.08423 Eigenvalues --- 0.08523 0.09410 0.09912 0.13403 0.15166 Eigenvalues --- 0.15882 0.16662 0.19057 0.30805 0.32734 Eigenvalues --- 0.33918 0.35456 0.36014 0.36019 0.36249 Eigenvalues --- 0.36267 0.37214 0.37221 0.37230 0.37656 Eigenvalues --- 0.42150 0.454711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05651 -0.00976 0.00027 0.07479 -0.00273 R6 R7 R8 R9 R10 1 -0.13303 0.00177 0.40450 -0.00646 -0.00548 R11 R12 R13 R14 R15 1 0.21291 -0.14755 0.05245 -0.00437 -0.00823 R16 R17 R18 R19 A1 1 0.12999 -0.00561 -0.00479 0.47413 0.01691 A2 A3 A4 A5 A6 1 0.03965 0.02112 0.02651 0.01662 -0.02600 A7 A8 A9 A10 A11 1 0.01797 -0.01451 -0.00291 -0.01289 0.01226 A12 A13 A14 A15 A16 1 0.03972 -0.00711 -0.00983 0.02531 0.00907 A17 A18 A19 A20 A21 1 -0.18508 0.01585 -0.08225 0.02485 0.03980 A22 A23 A24 A25 A26 1 0.01775 -0.06879 -0.09455 0.00602 -0.02281 A27 A28 A29 A30 A31 1 0.03338 0.02183 -0.05487 -0.07558 0.01737 A32 A33 A34 A35 A36 1 0.17763 -0.04040 -0.15535 0.00559 -0.16420 A37 A38 A39 A40 D1 1 -0.08237 -0.03278 -0.07460 -0.05608 -0.23954 D2 D3 D4 D5 D6 1 -0.15897 -0.03139 0.04918 0.13845 -0.06380 D7 D8 D9 D10 D11 1 0.02596 0.02813 -0.05964 -0.05747 0.00515 D12 D13 D14 D15 D16 1 -0.01056 0.19877 -0.01748 0.00444 -0.01126 D17 D18 D19 D20 D21 1 0.19806 -0.01818 0.00399 -0.00829 0.00010 D22 D23 D24 D25 D26 1 -0.01217 0.01534 0.09043 -0.09027 0.00668 D27 D28 D29 D30 D31 1 0.08177 -0.09893 -0.05758 0.01751 -0.16319 D32 D33 D34 D35 D36 1 0.09933 0.17442 -0.00628 -0.01026 0.02826 D37 D38 D39 D40 D41 1 0.02865 -0.03473 0.04584 -0.00716 -0.01000 D42 D43 D44 D45 D46 1 0.00203 0.00774 0.00490 0.01693 0.02161 D47 D48 D49 D50 D51 1 0.01876 0.03080 -0.00808 -0.01197 0.01194 D52 D53 D54 D55 D56 1 -0.00033 -0.00012 -0.00839 -0.08131 0.07560 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03520 -0.05651 -0.00007 -0.05963 2 R2 -0.01394 -0.00976 -0.00010 0.00198 3 R3 -0.00887 0.00027 -0.00003 0.01116 4 R4 -0.05485 0.07479 -0.00001 0.01599 5 R5 -0.01160 -0.00273 0.00000 0.01820 6 R6 0.03946 -0.13303 -0.00001 0.01949 7 R7 -0.01158 0.00177 0.00000 0.02696 8 R8 0.01299 0.40450 -0.00001 0.02762 9 R9 -0.00889 -0.00646 -0.00001 0.04052 10 R10 -0.01022 -0.00548 0.00000 0.04548 11 R11 0.26681 0.21291 -0.00004 0.04725 12 R12 0.02203 -0.14755 0.00000 0.05351 13 R13 0.30252 0.05245 0.00004 0.05600 14 R14 0.00252 -0.00437 -0.00001 0.05925 15 R15 0.00159 -0.00823 0.00003 0.06432 16 R16 0.21664 0.12999 0.00000 0.06827 17 R17 0.00253 -0.00561 0.00005 0.07340 18 R18 0.00056 -0.00479 0.00003 0.07474 19 R19 -0.07555 0.47413 0.00002 0.07592 20 A1 -0.06193 0.01691 0.00001 0.08423 21 A2 -0.01068 0.03965 0.00003 0.08523 22 A3 -0.00245 0.02112 0.00005 0.09410 23 A4 -0.04485 0.02651 -0.00002 0.09912 24 A5 0.00534 0.01662 -0.00007 0.13403 25 A6 0.02309 -0.02600 -0.00001 0.15166 26 A7 -0.03964 0.01797 0.00003 0.15882 27 A8 0.02031 -0.01451 0.00005 0.16662 28 A9 0.00308 -0.00291 0.00002 0.19057 29 A10 0.08738 -0.01289 -0.00001 0.30805 30 A11 -0.01478 0.01226 0.00002 0.32734 31 A12 -0.04907 0.03972 0.00004 0.33918 32 A13 0.08936 -0.00711 0.00005 0.35456 33 A14 -0.07275 -0.00983 0.00000 0.36014 34 A15 -0.00897 0.02531 0.00000 0.36019 35 A16 -0.05276 0.00907 0.00000 0.36249 36 A17 0.13070 -0.18508 0.00000 0.36267 37 A18 -0.04328 0.01585 0.00000 0.37214 38 A19 0.07543 -0.08225 -0.00001 0.37221 39 A20 -0.04695 0.02485 0.00000 0.37230 40 A21 -0.00764 0.03980 0.00000 0.37656 41 A22 -0.01356 0.01775 0.00016 0.42150 42 A23 0.11164 -0.06879 -0.00017 0.45471 43 A24 0.11294 -0.09455 0.000001000.00000 44 A25 -0.05607 0.00602 0.000001000.00000 45 A26 0.00280 -0.02281 0.000001000.00000 46 A27 -0.02799 0.03338 0.000001000.00000 47 A28 0.01168 0.02183 0.000001000.00000 48 A29 0.07275 -0.05487 0.000001000.00000 49 A30 0.09580 -0.07558 0.000001000.00000 50 A31 -0.06785 0.01737 0.000001000.00000 51 A32 -0.13290 0.17763 0.000001000.00000 52 A33 0.11141 -0.04040 0.000001000.00000 53 A34 0.15501 -0.15535 0.000001000.00000 54 A35 -0.09232 0.00559 0.000001000.00000 55 A36 0.15759 -0.16420 0.000001000.00000 56 A37 0.14125 -0.08237 0.000001000.00000 57 A38 -0.00812 -0.03278 0.000001000.00000 58 A39 0.06667 -0.07460 0.000001000.00000 59 A40 0.12499 -0.05608 0.000001000.00000 60 D1 0.25804 -0.23954 0.000001000.00000 61 D2 0.18072 -0.15897 0.000001000.00000 62 D3 0.06146 -0.03139 0.000001000.00000 63 D4 -0.01586 0.04918 0.000001000.00000 64 D5 -0.21890 0.13845 0.000001000.00000 65 D6 -0.03119 -0.06380 0.000001000.00000 66 D7 0.00363 0.02596 0.000001000.00000 67 D8 -0.07602 0.02813 0.000001000.00000 68 D9 0.08273 -0.05964 0.000001000.00000 69 D10 0.00308 -0.05747 0.000001000.00000 70 D11 -0.02569 0.00515 0.000001000.00000 71 D12 -0.06085 -0.01056 0.000001000.00000 72 D13 -0.25440 0.19877 0.000001000.00000 73 D14 -0.05067 -0.01748 0.000001000.00000 74 D15 0.05227 0.00444 0.000001000.00000 75 D16 0.01711 -0.01126 0.000001000.00000 76 D17 -0.17645 0.19806 0.000001000.00000 77 D18 0.02728 -0.01818 0.000001000.00000 78 D19 -0.03577 0.00399 0.000001000.00000 79 D20 -0.04889 -0.00829 0.000001000.00000 80 D21 -0.02699 0.00010 0.000001000.00000 81 D22 -0.04011 -0.01217 0.000001000.00000 82 D23 0.06086 0.01534 0.000001000.00000 83 D24 -0.02387 0.09043 0.000001000.00000 84 D25 0.19806 -0.09027 0.000001000.00000 85 D26 0.02015 0.00668 0.000001000.00000 86 D27 -0.06458 0.08177 0.000001000.00000 87 D28 0.15735 -0.09893 0.000001000.00000 88 D29 0.12266 -0.05758 0.000001000.00000 89 D30 0.03793 0.01751 0.000001000.00000 90 D31 0.25985 -0.16319 0.000001000.00000 91 D32 -0.08062 0.09933 0.000001000.00000 92 D33 -0.16535 0.17442 0.000001000.00000 93 D34 0.05658 -0.00628 0.000001000.00000 94 D35 -0.00692 -0.01026 0.000001000.00000 95 D36 -0.03501 0.02826 0.000001000.00000 96 D37 -0.08603 0.02865 0.000001000.00000 97 D38 0.02101 -0.03473 0.000001000.00000 98 D39 -0.05631 0.04584 0.000001000.00000 99 D40 -0.02894 -0.00716 0.000001000.00000 100 D41 -0.03326 -0.01000 0.000001000.00000 101 D42 -0.09383 0.00203 0.000001000.00000 102 D43 -0.00063 0.00774 0.000001000.00000 103 D44 -0.00495 0.00490 0.000001000.00000 104 D45 -0.06553 0.01693 0.000001000.00000 105 D46 -0.03088 0.02161 0.000001000.00000 106 D47 -0.03519 0.01876 0.000001000.00000 107 D48 -0.09577 0.03080 0.000001000.00000 108 D49 -0.00081 -0.00808 0.000001000.00000 109 D50 0.00797 -0.01197 0.000001000.00000 110 D51 -0.05183 0.01194 0.000001000.00000 111 D52 -0.06495 -0.00033 0.000001000.00000 112 D53 -0.01687 -0.00012 0.000001000.00000 113 D54 0.04051 -0.00839 0.000001000.00000 114 D55 0.10230 -0.08131 0.000001000.00000 115 D56 -0.10097 0.07560 0.000001000.00000 RFO step: Lambda0=8.464916781D-08 Lambda=-5.15218688D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00404720 RMS(Int)= 0.00001246 Iteration 2 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58925 -0.00001 0.00000 0.00010 0.00010 2.58935 R2 2.02357 0.00001 0.00000 0.00003 0.00004 2.02360 R3 2.03014 -0.00001 0.00000 -0.00002 -0.00002 2.03011 R4 2.63548 -0.00020 0.00000 -0.00082 -0.00081 2.63467 R5 2.03042 0.00000 0.00000 0.00001 0.00001 2.03043 R6 2.58870 0.00012 0.00000 -0.00001 -0.00001 2.58869 R7 2.03047 -0.00001 0.00000 -0.00002 -0.00002 2.03045 R8 4.17894 -0.00006 0.00000 -0.00215 -0.00216 4.17678 R9 2.03009 0.00000 0.00000 -0.00003 -0.00003 2.03006 R10 2.02349 -0.00001 0.00000 -0.00003 -0.00002 2.02346 R11 4.69384 -0.00001 0.00000 0.00457 0.00457 4.69841 R12 2.60010 0.00005 0.00000 -0.00004 -0.00004 2.60006 R13 4.50813 -0.00001 0.00000 -0.00160 -0.00160 4.50653 R14 2.02911 0.00001 0.00000 0.00001 0.00001 2.02912 R15 2.02354 -0.00002 0.00000 0.00001 0.00002 2.02356 R16 4.50773 -0.00002 0.00000 -0.00158 -0.00159 4.50615 R17 2.02915 -0.00001 0.00000 -0.00003 -0.00003 2.02912 R18 2.02359 0.00000 0.00000 -0.00003 -0.00003 2.02356 R19 4.17117 -0.00002 0.00000 0.00222 0.00222 4.17339 A1 2.10796 0.00001 0.00000 0.00055 0.00056 2.10851 A2 2.09406 0.00000 0.00000 -0.00023 -0.00022 2.09384 A3 2.00108 0.00000 0.00000 0.00001 0.00001 2.00109 A4 2.11945 0.00002 0.00000 0.00049 0.00049 2.11995 A5 2.07549 0.00002 0.00000 0.00034 0.00034 2.07584 A6 2.06459 -0.00004 0.00000 -0.00052 -0.00052 2.06407 A7 2.12030 0.00001 0.00000 -0.00014 -0.00015 2.12016 A8 2.06450 -0.00005 0.00000 -0.00037 -0.00037 2.06414 A9 2.07529 0.00003 0.00000 0.00032 0.00032 2.07561 A10 1.77370 0.00000 0.00000 -0.00077 -0.00078 1.77292 A11 2.09370 0.00000 0.00000 0.00002 0.00002 2.09373 A12 2.10909 -0.00001 0.00000 0.00018 0.00018 2.10927 A13 1.62677 0.00000 0.00000 -0.00353 -0.00353 1.62324 A14 1.80521 0.00000 0.00000 0.00021 0.00021 1.80542 A15 2.00120 0.00000 0.00000 -0.00001 -0.00001 2.00119 A16 1.52427 0.00001 0.00000 0.00292 0.00293 1.52719 A17 1.93091 0.00002 0.00000 0.00045 0.00044 1.93135 A18 1.90508 -0.00003 0.00000 0.00001 0.00000 1.90508 A19 1.59083 0.00000 0.00000 -0.00229 -0.00229 1.58854 A20 1.72475 -0.00003 0.00000 -0.00342 -0.00343 1.72132 A21 2.08984 0.00002 0.00000 0.00021 0.00021 2.09005 A22 2.09440 -0.00002 0.00000 -0.00048 -0.00048 2.09391 A23 1.30700 0.00000 0.00000 0.00051 0.00052 1.30751 A24 2.04940 0.00003 0.00000 0.00460 0.00460 2.05400 A25 2.00998 0.00000 0.00000 -0.00033 -0.00033 2.00965 A26 1.71586 0.00002 0.00000 0.00366 0.00365 1.71951 A27 2.09037 0.00000 0.00000 -0.00059 -0.00058 2.08979 A28 2.09305 0.00001 0.00000 0.00096 0.00096 2.09401 A29 1.31048 -0.00001 0.00000 -0.00291 -0.00290 1.30758 A30 2.05841 -0.00004 0.00000 -0.00286 -0.00287 2.05554 A31 2.00978 0.00000 0.00000 0.00017 0.00017 2.00994 A32 1.17606 0.00000 0.00000 0.00180 0.00180 1.17786 A33 1.77274 -0.00001 0.00000 0.00076 0.00075 1.77349 A34 1.50121 0.00000 0.00000 -0.00192 -0.00192 1.49929 A35 1.80487 0.00001 0.00000 0.00030 0.00030 1.80517 A36 1.49772 0.00003 0.00000 0.00018 0.00018 1.49790 A37 1.59882 0.00003 0.00000 0.00361 0.00362 1.60244 A38 1.90457 0.00001 0.00000 0.00007 0.00006 1.90462 A39 1.58700 0.00000 0.00000 0.00068 0.00068 1.58768 A40 1.60551 -0.00004 0.00000 -0.00199 -0.00198 1.60354 D1 0.58272 -0.00002 0.00000 -0.00081 -0.00081 0.58192 D2 -2.79480 0.00001 0.00000 0.00069 0.00069 -2.79412 D3 -3.00039 -0.00002 0.00000 0.00008 0.00009 -3.00030 D4 -0.09474 0.00001 0.00000 0.00158 0.00158 -0.09316 D5 -1.76451 0.00001 0.00000 0.00023 0.00024 -1.76427 D6 1.79654 0.00001 0.00000 -0.00054 -0.00054 1.79600 D7 -0.00283 0.00004 0.00000 0.00202 0.00202 -0.00082 D8 2.90699 0.00003 0.00000 0.00112 0.00111 2.90810 D9 -2.90992 0.00000 0.00000 0.00042 0.00042 -2.90949 D10 -0.00009 -0.00001 0.00000 -0.00048 -0.00048 -0.00057 D11 1.02523 0.00000 0.00000 0.00074 0.00073 1.02596 D12 2.99916 0.00000 0.00000 0.00045 0.00045 2.99961 D13 -0.58160 -0.00003 0.00000 0.00095 0.00095 -0.58065 D14 1.44984 -0.00001 0.00000 -0.00089 -0.00090 1.44894 D15 -1.88320 0.00002 0.00000 0.00173 0.00173 -1.88147 D16 0.09073 0.00002 0.00000 0.00145 0.00145 0.09217 D17 2.79315 -0.00001 0.00000 0.00195 0.00195 2.79510 D18 -1.45859 0.00001 0.00000 0.00010 0.00010 -1.45850 D19 -0.87243 0.00000 0.00000 -0.00849 -0.00849 -0.88092 D20 -3.00440 -0.00001 0.00000 -0.00775 -0.00775 -3.01215 D21 -3.05379 0.00000 0.00000 -0.00826 -0.00826 -3.06205 D22 1.09743 -0.00001 0.00000 -0.00752 -0.00752 1.08991 D23 -0.44898 0.00002 0.00000 0.00772 0.00773 -0.44125 D24 -1.80196 0.00002 0.00000 0.00906 0.00907 -1.79289 D25 1.80388 -0.00001 0.00000 0.00770 0.00770 1.81158 D26 -0.00731 0.00002 0.00000 0.00626 0.00626 -0.00105 D27 -1.36029 0.00002 0.00000 0.00760 0.00760 -1.35269 D28 2.24555 -0.00001 0.00000 0.00624 0.00623 2.25178 D29 1.34654 0.00000 0.00000 0.00497 0.00497 1.35151 D30 -0.00644 0.00000 0.00000 0.00631 0.00631 -0.00013 D31 -2.68378 -0.00003 0.00000 0.00495 0.00494 -2.67884 D32 -2.25677 0.00002 0.00000 0.00341 0.00342 -2.25334 D33 2.67344 0.00002 0.00000 0.00475 0.00476 2.67820 D34 -0.00390 -0.00001 0.00000 0.00339 0.00339 -0.00051 D35 2.03492 -0.00002 0.00000 -0.00781 -0.00782 2.02710 D36 -2.17640 -0.00002 0.00000 -0.00930 -0.00931 -2.18571 D37 -0.24098 -0.00003 0.00000 -0.01022 -0.01022 -0.25119 D38 -1.02741 -0.00002 0.00000 0.00088 0.00089 -1.02651 D39 1.87825 0.00001 0.00000 0.00238 0.00238 1.88063 D40 0.89265 -0.00002 0.00000 -0.00887 -0.00887 0.88378 D41 3.02347 -0.00001 0.00000 -0.00921 -0.00921 3.01426 D42 -1.24898 -0.00002 0.00000 -0.00907 -0.00907 -1.25805 D43 -1.21253 -0.00003 0.00000 -0.00909 -0.00909 -1.22162 D44 0.91829 -0.00002 0.00000 -0.00942 -0.00943 0.90886 D45 2.92903 -0.00003 0.00000 -0.00929 -0.00929 2.91974 D46 3.07384 -0.00002 0.00000 -0.00867 -0.00867 3.06518 D47 -1.07853 -0.00002 0.00000 -0.00900 -0.00900 -1.08753 D48 0.93222 -0.00002 0.00000 -0.00887 -0.00887 0.92334 D49 1.26791 -0.00001 0.00000 -0.00746 -0.00745 1.26045 D50 -0.91345 -0.00001 0.00000 -0.00723 -0.00722 -0.92068 D51 1.23326 0.00000 0.00000 -0.00830 -0.00830 1.22496 D52 -0.89871 -0.00001 0.00000 -0.00756 -0.00756 -0.90627 D53 -2.90959 -0.00001 0.00000 -0.00727 -0.00726 -2.91685 D54 -0.01130 0.00003 0.00000 0.00967 0.00967 -0.00163 D55 1.78422 0.00001 0.00000 0.00692 0.00691 1.79113 D56 -1.81908 0.00003 0.00000 0.00536 0.00536 -1.81372 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.018344 0.001800 NO RMS Displacement 0.004047 0.001200 NO Predicted change in Energy=-2.536550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106414 0.020688 0.100547 2 6 0 -0.023400 -0.186123 1.448839 3 6 0 1.087519 -0.216431 2.290711 4 6 0 2.356964 -0.041731 1.806407 5 6 0 2.205851 1.957680 0.876480 6 6 0 1.108538 1.987967 0.046983 7 1 0 -0.997916 -0.110310 1.894966 8 1 0 0.923888 -0.162203 3.351263 9 1 0 0.962019 -0.343721 -0.430352 10 1 0 -0.767607 0.169319 -0.506160 11 1 0 3.181509 0.061182 2.487267 12 1 0 2.624785 -0.389523 0.829748 13 1 0 3.188874 1.857581 0.456228 14 1 0 2.166667 2.437124 1.833169 15 1 0 1.241945 1.911424 -1.015708 16 1 0 0.215849 2.490537 0.358743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370224 0.000000 3 C 2.411558 1.394205 0.000000 4 C 2.824682 2.411398 1.369876 0.000000 5 C 2.960008 3.145322 2.824442 2.210259 0.000000 6 C 2.208463 2.823678 3.145493 2.962063 1.375891 7 H 2.111076 1.074457 2.125304 3.356749 3.946900 8 H 3.356913 2.125357 1.074470 2.110640 3.501697 9 H 1.070845 2.127733 2.726929 2.653331 2.924273 10 H 1.074290 2.121841 3.378282 3.893001 3.735155 11 H 3.892850 3.378008 2.121437 1.074261 2.672686 12 H 2.653715 2.727184 2.127807 1.070771 2.384754 13 H 3.605863 3.934553 3.475995 2.474357 1.073763 14 H 3.617428 3.438827 2.900907 2.486293 1.070820 15 H 2.471910 3.474881 3.934974 3.608659 2.124060 16 H 2.485718 2.900010 3.438020 3.618354 2.124169 6 7 8 9 10 6 C 0.000000 7 H 3.500708 0.000000 8 H 3.946592 2.411809 0.000000 9 H 2.384552 3.050071 3.786161 0.000000 10 H 2.670837 2.428301 4.225018 1.805703 0.000000 11 H 3.736937 4.224668 2.427600 3.688169 4.956594 12 H 2.926463 3.786372 3.050043 2.086802 3.688534 13 H 2.124213 4.844768 4.194152 3.254326 4.407966 14 H 2.124109 4.062983 3.256625 3.782566 4.384674 15 H 1.073764 4.192423 4.844742 2.346631 2.707927 16 H 1.070824 3.255397 4.061222 3.035203 2.665200 11 12 13 14 15 11 H 0.000000 12 H 1.805671 0.000000 13 H 2.711498 2.346740 0.000000 14 H 2.665117 3.034248 1.810177 0.000000 15 H 4.410911 3.257654 2.441317 3.040982 0.000000 16 H 4.384920 3.784120 3.041220 2.445911 1.810348 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423658 1.412943 0.494353 2 6 0 1.291958 0.700352 -0.290365 3 6 0 1.295688 -0.693848 -0.290889 4 6 0 0.432189 -1.411726 0.493701 5 6 0 -1.528093 -0.691300 -0.229852 6 6 0 -1.531048 0.684587 -0.230859 7 1 0 1.826574 1.210843 -1.070136 8 1 0 1.832569 -1.200958 -1.071327 9 1 0 0.119851 1.042668 1.452114 10 1 0 0.350047 2.478806 0.382029 11 1 0 0.363974 -2.477768 0.379957 12 1 0 0.125793 -1.044125 1.451584 13 1 0 -2.034384 -1.224648 0.552565 14 1 0 -1.422974 -1.226715 -1.151230 15 1 0 -2.039800 1.216662 0.550830 16 1 0 -1.427760 1.219190 -1.152919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461839 3.6241078 2.3547732 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5620661861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603207902 A.U. after 15 cycles Convg = 0.4386D-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 0.000012290 0.000021547 0.000127666 2 6 -0.000115272 0.000007869 -0.000181613 3 6 -0.000014576 -0.000059562 0.000087988 4 6 0.000130285 0.000246346 -0.000075759 5 6 0.000102527 0.000101981 0.000077817 6 6 0.000000738 -0.000060865 -0.000082634 7 1 -0.000028140 0.000017215 -0.000051908 8 1 0.000030159 -0.000019631 0.000006148 9 1 -0.000071268 -0.000031740 0.000010203 10 1 -0.000002746 -0.000000660 0.000009689 11 1 0.000024938 -0.000007120 -0.000001092 12 1 -0.000017620 -0.000100759 0.000041251 13 1 -0.000003063 -0.000022220 -0.000012466 14 1 -0.000026673 -0.000071407 0.000033450 15 1 -0.000006941 0.000037965 -0.000009771 16 1 -0.000014637 -0.000058958 0.000021031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246346 RMS 0.000069702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000178353 RMS 0.000032389 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.06083 0.00177 0.01313 0.01611 0.01818 Eigenvalues --- 0.01952 0.02644 0.02783 0.04054 0.04547 Eigenvalues --- 0.04730 0.05349 0.05584 0.05922 0.06425 Eigenvalues --- 0.06832 0.07305 0.07460 0.07599 0.08414 Eigenvalues --- 0.08481 0.09411 0.09901 0.13393 0.15170 Eigenvalues --- 0.15874 0.16667 0.19044 0.30799 0.32719 Eigenvalues --- 0.33921 0.35449 0.36014 0.36019 0.36249 Eigenvalues --- 0.36267 0.37214 0.37222 0.37229 0.37652 Eigenvalues --- 0.42094 0.454851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05764 -0.00927 0.00043 0.07601 -0.00250 R6 R7 R8 R9 R10 1 -0.13378 0.00178 0.43870 -0.00642 -0.00532 R11 R12 R13 R14 R15 1 0.20837 -0.14962 0.07832 -0.00447 -0.00937 R16 R17 R18 R19 A1 1 0.14494 -0.00534 -0.00467 0.44888 0.01596 A2 A3 A4 A5 A6 1 0.03654 0.01873 0.02474 0.01556 -0.02618 A7 A8 A9 A10 A11 1 0.01947 -0.01470 -0.00315 -0.01868 0.01281 A12 A13 A14 A15 A16 1 0.03901 -0.01413 -0.00291 0.02605 0.01673 A17 A18 A19 A20 A21 1 -0.18651 0.00790 -0.08076 0.01938 0.04285 A22 A23 A24 A25 A26 1 0.02179 -0.06529 -0.11628 0.01096 -0.01580 A27 A28 A29 A30 A31 1 0.03186 0.01948 -0.04187 -0.08150 0.01494 A32 A33 A34 A35 A36 1 0.15852 -0.03602 -0.13525 -0.00321 -0.16675 A37 A38 A39 A40 D1 1 -0.10194 -0.02508 -0.06346 -0.06162 -0.21671 D2 D3 D4 D5 D6 1 -0.15039 -0.02553 0.04079 0.12155 -0.06440 D7 D8 D9 D10 D11 1 0.02061 0.02800 -0.05064 -0.04325 0.00353 D12 D13 D14 D15 D16 1 -0.00744 0.20387 -0.01916 -0.00244 -0.01341 D17 D18 D19 D20 D21 1 0.19790 -0.02513 0.00619 -0.00819 0.00132 D22 D23 D24 D25 D26 1 -0.01305 0.01336 0.06947 -0.09586 0.00176 D27 D28 D29 D30 D31 1 0.05788 -0.10745 -0.06154 -0.00543 -0.17076 D32 D33 D34 D35 D36 1 0.12534 0.18145 0.01612 -0.00672 0.02886 D37 D38 D39 D40 D41 1 0.03366 -0.03811 0.02821 -0.00331 -0.00135 D42 D43 D44 D45 D46 1 0.00871 0.00834 0.01030 0.02036 0.02023 D47 D48 D49 D50 D51 1 0.02219 0.03225 -0.01214 -0.01701 0.01284 D52 D53 D54 D55 D56 1 -0.00153 -0.00549 -0.01102 -0.08592 0.10096 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03506 -0.05764 -0.00008 -0.06083 2 R2 -0.01404 -0.00927 0.00001 0.00177 3 R3 -0.00884 0.00043 0.00004 0.01313 4 R4 -0.05483 0.07601 0.00001 0.01611 5 R5 -0.01154 -0.00250 0.00001 0.01818 6 R6 0.03957 -0.13378 0.00000 0.01952 7 R7 -0.01154 0.00178 0.00002 0.02644 8 R8 0.01168 0.43870 0.00000 0.02783 9 R9 -0.00886 -0.00642 -0.00002 0.04054 10 R10 -0.01013 -0.00532 0.00003 0.04547 11 R11 0.26666 0.20837 -0.00004 0.04730 12 R12 0.02198 -0.14962 -0.00005 0.05349 13 R13 0.30036 0.07832 0.00003 0.05584 14 R14 0.00250 -0.00447 0.00001 0.05922 15 R15 0.00176 -0.00937 0.00001 0.06425 16 R16 0.21489 0.14494 -0.00002 0.06832 17 R17 0.00250 -0.00534 0.00008 0.07305 18 R18 0.00055 -0.00467 0.00000 0.07460 19 R19 -0.07486 0.44888 0.00002 0.07599 20 A1 -0.06146 0.01596 -0.00001 0.08414 21 A2 -0.01061 0.03654 0.00004 0.08481 22 A3 -0.00243 0.01873 -0.00001 0.09411 23 A4 -0.04458 0.02474 0.00001 0.09901 24 A5 0.00557 0.01556 -0.00001 0.13393 25 A6 0.02292 -0.02618 0.00007 0.15170 26 A7 -0.03933 0.01947 -0.00007 0.15874 27 A8 0.01997 -0.01470 0.00001 0.16667 28 A9 0.00306 -0.00315 0.00005 0.19044 29 A10 0.08651 -0.01868 0.00001 0.30799 30 A11 -0.01481 0.01281 0.00005 0.32719 31 A12 -0.04859 0.03901 -0.00007 0.33921 32 A13 0.08773 -0.01413 0.00001 0.35449 33 A14 -0.07222 -0.00291 0.00000 0.36014 34 A15 -0.00895 0.02605 0.00000 0.36019 35 A16 -0.05143 0.01673 -0.00001 0.36249 36 A17 0.13025 -0.18651 0.00001 0.36267 37 A18 -0.04327 0.00790 -0.00001 0.37214 38 A19 0.07452 -0.08076 0.00001 0.37222 39 A20 -0.04792 0.01938 -0.00001 0.37229 40 A21 -0.00768 0.04285 -0.00006 0.37652 41 A22 -0.01376 0.02179 0.00015 0.42094 42 A23 0.11142 -0.06529 0.00022 0.45485 43 A24 0.11411 -0.11628 0.000001000.00000 44 A25 -0.05599 0.01096 0.000001000.00000 45 A26 0.00404 -0.01580 0.000001000.00000 46 A27 -0.02822 0.03186 0.000001000.00000 47 A28 0.01215 0.01948 0.000001000.00000 48 A29 0.07130 -0.04187 0.000001000.00000 49 A30 0.09440 -0.08150 0.000001000.00000 50 A31 -0.06738 0.01494 0.000001000.00000 51 A32 -0.13178 0.15852 0.000001000.00000 52 A33 0.11111 -0.03602 0.000001000.00000 53 A34 0.15363 -0.13525 0.000001000.00000 54 A35 -0.09168 -0.00321 0.000001000.00000 55 A36 0.15707 -0.16675 0.000001000.00000 56 A37 0.14200 -0.10194 0.000001000.00000 57 A38 -0.00801 -0.02508 0.000001000.00000 58 A39 0.06649 -0.06346 0.000001000.00000 59 A40 0.12402 -0.06162 0.000001000.00000 60 D1 0.25687 -0.21671 0.000001000.00000 61 D2 0.18053 -0.15039 0.000001000.00000 62 D3 0.06129 -0.02553 0.000001000.00000 63 D4 -0.01505 0.04079 0.000001000.00000 64 D5 -0.21796 0.12155 0.000001000.00000 65 D6 -0.03117 -0.06440 0.000001000.00000 66 D7 0.00443 0.02061 0.000001000.00000 67 D8 -0.07508 0.02800 0.000001000.00000 68 D9 0.08245 -0.05064 0.000001000.00000 69 D10 0.00294 -0.04325 0.000001000.00000 70 D11 -0.02539 0.00353 0.000001000.00000 71 D12 -0.06054 -0.00744 0.000001000.00000 72 D13 -0.25312 0.20387 0.000001000.00000 73 D14 -0.05102 -0.01916 0.000001000.00000 74 D15 0.05248 -0.00244 0.000001000.00000 75 D16 0.01734 -0.01341 0.000001000.00000 76 D17 -0.17524 0.19790 0.000001000.00000 77 D18 0.02686 -0.02513 0.000001000.00000 78 D19 -0.03877 0.00619 0.000001000.00000 79 D20 -0.05149 -0.00819 0.000001000.00000 80 D21 -0.02984 0.00132 0.000001000.00000 81 D22 -0.04256 -0.01305 0.000001000.00000 82 D23 0.06330 0.01336 0.000001000.00000 83 D24 -0.02033 0.06947 0.000001000.00000 84 D25 0.20042 -0.09586 0.000001000.00000 85 D26 0.02226 0.00176 0.000001000.00000 86 D27 -0.06137 0.05788 0.000001000.00000 87 D28 0.15938 -0.10745 0.000001000.00000 88 D29 0.12397 -0.06154 0.000001000.00000 89 D30 0.04034 -0.00543 0.000001000.00000 90 D31 0.26109 -0.17076 0.000001000.00000 91 D32 -0.07904 0.12534 0.000001000.00000 92 D33 -0.16267 0.18145 0.000001000.00000 93 D34 0.05808 0.01612 0.000001000.00000 94 D35 -0.00994 -0.00672 0.000001000.00000 95 D36 -0.03840 0.02886 0.000001000.00000 96 D37 -0.09020 0.03366 0.000001000.00000 97 D38 0.02145 -0.03811 0.000001000.00000 98 D39 -0.05489 0.02821 0.000001000.00000 99 D40 -0.03245 -0.00331 0.000001000.00000 100 D41 -0.03705 -0.00135 0.000001000.00000 101 D42 -0.09734 0.00871 0.000001000.00000 102 D43 -0.00411 0.00834 0.000001000.00000 103 D44 -0.00870 0.01030 0.000001000.00000 104 D45 -0.06899 0.02036 0.000001000.00000 105 D46 -0.03419 0.02023 0.000001000.00000 106 D47 -0.03878 0.02219 0.000001000.00000 107 D48 -0.09907 0.03225 0.000001000.00000 108 D49 -0.00357 -0.01214 0.000001000.00000 109 D50 0.00537 -0.01701 0.000001000.00000 110 D51 -0.05462 0.01284 0.000001000.00000 111 D52 -0.06734 -0.00153 0.000001000.00000 112 D53 -0.01941 -0.00549 0.000001000.00000 113 D54 0.04377 -0.01102 0.000001000.00000 114 D55 0.10444 -0.08592 0.000001000.00000 115 D56 -0.09857 0.10096 0.000001000.00000 RFO step: Lambda0=9.588580622D-08 Lambda=-7.33711781D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052393 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58935 -0.00013 0.00000 -0.00044 -0.00044 2.58890 R2 2.02360 -0.00002 0.00000 -0.00006 -0.00006 2.02354 R3 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R4 2.63467 0.00018 0.00000 0.00057 0.00057 2.63524 R5 2.03043 0.00001 0.00000 0.00002 0.00002 2.03044 R6 2.58869 0.00013 0.00000 0.00012 0.00012 2.58882 R7 2.03045 0.00000 0.00000 0.00000 0.00000 2.03046 R8 4.17678 -0.00005 0.00000 0.00117 0.00117 4.17796 R9 2.03006 0.00002 0.00000 0.00004 0.00004 2.03010 R10 2.02346 -0.00002 0.00000 -0.00003 -0.00003 2.02343 R11 4.69841 -0.00004 0.00000 0.00037 0.00037 4.69878 R12 2.60006 0.00010 0.00000 -0.00001 -0.00001 2.60005 R13 4.50653 0.00002 0.00000 0.00124 0.00124 4.50778 R14 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R15 2.02356 0.00001 0.00000 -0.00001 -0.00001 2.02355 R16 4.50615 0.00001 0.00000 0.00103 0.00103 4.50718 R17 2.02912 0.00001 0.00000 0.00002 0.00002 2.02914 R18 2.02356 -0.00001 0.00000 -0.00002 -0.00002 2.02354 R19 4.17339 0.00000 0.00000 0.00038 0.00038 4.17377 A1 2.10851 0.00002 0.00000 0.00012 0.00012 2.10863 A2 2.09384 -0.00002 0.00000 -0.00016 -0.00016 2.09368 A3 2.00109 -0.00001 0.00000 -0.00004 -0.00004 2.00105 A4 2.11995 0.00001 0.00000 0.00001 0.00001 2.11996 A5 2.07584 -0.00006 0.00000 -0.00040 -0.00040 2.07544 A6 2.06407 0.00005 0.00000 0.00030 0.00030 2.06437 A7 2.12016 0.00000 0.00000 0.00013 0.00013 2.12029 A8 2.06414 0.00003 0.00000 0.00012 0.00012 2.06426 A9 2.07561 -0.00003 0.00000 -0.00026 -0.00026 2.07536 A10 1.77292 -0.00001 0.00000 -0.00019 -0.00019 1.77274 A11 2.09373 0.00002 0.00000 0.00020 0.00020 2.09393 A12 2.10927 -0.00003 0.00000 -0.00027 -0.00027 2.10900 A13 1.62324 -0.00001 0.00000 -0.00053 -0.00053 1.62271 A14 1.80542 0.00001 0.00000 0.00021 0.00021 1.80563 A15 2.00119 0.00000 0.00000 0.00000 0.00000 2.00119 A16 1.52719 0.00000 0.00000 0.00060 0.00060 1.52780 A17 1.93135 0.00005 0.00000 0.00020 0.00020 1.93155 A18 1.90508 -0.00002 0.00000 -0.00030 -0.00030 1.90477 A19 1.58854 0.00000 0.00000 -0.00040 -0.00040 1.58815 A20 1.72132 -0.00001 0.00000 -0.00063 -0.00063 1.72068 A21 2.09005 0.00000 0.00000 0.00012 0.00012 2.09017 A22 2.09391 0.00000 0.00000 0.00010 0.00010 2.09402 A23 1.30751 0.00000 0.00000 0.00006 0.00006 1.30757 A24 2.05400 0.00000 0.00000 -0.00038 -0.00038 2.05362 A25 2.00965 0.00001 0.00000 0.00027 0.00027 2.00993 A26 1.71951 0.00005 0.00000 0.00085 0.00085 1.72036 A27 2.08979 0.00000 0.00000 0.00017 0.00017 2.08996 A28 2.09401 0.00000 0.00000 -0.00024 -0.00024 2.09377 A29 1.30758 0.00001 0.00000 0.00019 0.00019 1.30778 A30 2.05554 -0.00005 0.00000 -0.00101 -0.00101 2.05453 A31 2.00994 0.00000 0.00000 0.00008 0.00008 2.01003 A32 1.17786 0.00000 0.00000 -0.00027 -0.00027 1.17759 A33 1.77349 0.00000 0.00000 0.00018 0.00018 1.77366 A34 1.49929 0.00001 0.00000 0.00038 0.00038 1.49967 A35 1.80517 0.00001 0.00000 -0.00033 -0.00033 1.80483 A36 1.49790 0.00004 0.00000 0.00011 0.00011 1.49801 A37 1.60244 0.00000 0.00000 -0.00038 -0.00038 1.60206 A38 1.90462 0.00004 0.00000 0.00036 0.00036 1.90498 A39 1.58768 0.00000 0.00000 0.00042 0.00042 1.58810 A40 1.60354 -0.00004 0.00000 -0.00083 -0.00083 1.60271 D1 0.58192 0.00003 0.00000 0.00057 0.00057 0.58249 D2 -2.79412 0.00002 0.00000 0.00021 0.00021 -2.79391 D3 -3.00030 0.00001 0.00000 0.00035 0.00035 -2.99995 D4 -0.09316 0.00001 0.00000 -0.00001 -0.00001 -0.09317 D5 -1.76427 -0.00001 0.00000 -0.00044 -0.00044 -1.76470 D6 1.79600 0.00001 0.00000 -0.00019 -0.00019 1.79580 D7 -0.00082 0.00002 0.00000 0.00041 0.00041 -0.00041 D8 2.90810 0.00000 0.00000 0.00037 0.00037 2.90848 D9 -2.90949 0.00004 0.00000 0.00086 0.00086 -2.90864 D10 -0.00057 0.00002 0.00000 0.00082 0.00082 0.00025 D11 1.02596 -0.00001 0.00000 -0.00017 -0.00017 1.02580 D12 2.99961 0.00000 0.00000 0.00006 0.00006 2.99967 D13 -0.58065 -0.00004 0.00000 -0.00012 -0.00012 -0.58078 D14 1.44894 0.00000 0.00000 -0.00034 -0.00034 1.44859 D15 -1.88147 0.00000 0.00000 -0.00018 -0.00018 -1.88165 D16 0.09217 0.00001 0.00000 0.00004 0.00004 0.09221 D17 2.79510 -0.00003 0.00000 -0.00014 -0.00014 2.79496 D18 -1.45850 0.00001 0.00000 -0.00036 -0.00036 -1.45886 D19 -0.88092 0.00002 0.00000 -0.00079 -0.00078 -0.88170 D20 -3.01215 0.00002 0.00000 -0.00068 -0.00068 -3.01282 D21 -3.06205 0.00000 0.00000 -0.00102 -0.00102 -3.06306 D22 1.08991 0.00000 0.00000 -0.00091 -0.00091 1.08900 D23 -0.44125 0.00002 0.00000 0.00100 0.00100 -0.44025 D24 -1.79289 -0.00001 0.00000 0.00030 0.00030 -1.79259 D25 1.81158 0.00000 0.00000 0.00024 0.00024 1.81182 D26 -0.00105 0.00002 0.00000 0.00065 0.00065 -0.00041 D27 -1.35269 -0.00002 0.00000 -0.00005 -0.00005 -1.35275 D28 2.25178 -0.00001 0.00000 -0.00012 -0.00012 2.25166 D29 1.35151 0.00001 0.00000 0.00036 0.00036 1.35188 D30 -0.00013 -0.00002 0.00000 -0.00034 -0.00034 -0.00046 D31 -2.67884 -0.00002 0.00000 -0.00040 -0.00040 -2.67924 D32 -2.25334 0.00003 0.00000 0.00164 0.00164 -2.25170 D33 2.67820 0.00000 0.00000 0.00094 0.00094 2.67914 D34 -0.00051 0.00001 0.00000 0.00088 0.00088 0.00036 D35 2.02710 0.00001 0.00000 -0.00088 -0.00088 2.02621 D36 -2.18571 0.00000 0.00000 -0.00089 -0.00089 -2.18660 D37 -0.25119 0.00001 0.00000 -0.00062 -0.00062 -0.25181 D38 -1.02651 0.00002 0.00000 -0.00001 -0.00001 -1.02653 D39 1.88063 0.00001 0.00000 -0.00037 -0.00037 1.88026 D40 0.88378 0.00001 0.00000 -0.00098 -0.00098 0.88280 D41 3.01426 0.00002 0.00000 -0.00053 -0.00053 3.01373 D42 -1.25805 0.00002 0.00000 -0.00046 -0.00046 -1.25851 D43 -1.22162 -0.00001 0.00000 -0.00118 -0.00118 -1.22280 D44 0.90886 0.00000 0.00000 -0.00073 -0.00073 0.90813 D45 2.91974 0.00000 0.00000 -0.00066 -0.00066 2.91908 D46 3.06518 -0.00001 0.00000 -0.00122 -0.00122 3.06396 D47 -1.08753 0.00000 0.00000 -0.00077 -0.00077 -1.08830 D48 0.92334 0.00000 0.00000 -0.00069 -0.00069 0.92265 D49 1.26045 0.00001 0.00000 -0.00092 -0.00092 1.25954 D50 -0.92068 -0.00001 0.00000 -0.00115 -0.00115 -0.92182 D51 1.22496 -0.00001 0.00000 -0.00105 -0.00105 1.22391 D52 -0.90627 0.00000 0.00000 -0.00094 -0.00094 -0.90721 D53 -2.91685 -0.00001 0.00000 -0.00118 -0.00118 -2.91803 D54 -0.00163 0.00002 0.00000 0.00116 0.00116 -0.00048 D55 1.79113 0.00001 0.00000 0.00052 0.00052 1.79165 D56 -1.81372 0.00003 0.00000 0.00179 0.00179 -1.81193 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002061 0.001800 NO RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-3.189432D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106132 0.020653 0.100734 2 6 0 -0.023491 -0.186037 1.448823 3 6 0 1.087791 -0.216622 2.290706 4 6 0 2.357298 -0.041827 1.806412 5 6 0 2.205725 1.958300 0.876624 6 6 0 1.108844 1.987841 0.046537 7 1 0 -0.998035 -0.109524 1.894789 8 1 0 0.924448 -0.162670 3.351318 9 1 0 0.961226 -0.344401 -0.430478 10 1 0 -0.768028 0.169804 -0.505647 11 1 0 3.182017 0.060815 2.487136 12 1 0 2.624844 -0.389534 0.829666 13 1 0 3.189057 1.858367 0.457054 14 1 0 2.165577 2.437109 1.833585 15 1 0 1.242681 1.911208 -1.016104 16 1 0 0.215814 2.489977 0.357976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369989 0.000000 3 C 2.411624 1.394506 0.000000 4 C 2.825064 2.411808 1.369942 0.000000 5 C 2.960536 3.145631 2.824835 2.210879 0.000000 6 C 2.208664 2.823887 3.145854 2.962322 1.375887 7 H 2.110631 1.074465 2.125768 3.357179 3.946724 8 H 3.357015 2.125705 1.074472 2.110544 3.502042 9 H 1.070811 2.127562 2.727120 2.654099 2.925701 10 H 1.074290 2.121535 3.378310 3.893336 3.735317 11 H 3.893276 3.378507 2.121636 1.074283 2.673452 12 H 2.653961 2.727351 2.127691 1.070753 2.385412 13 H 3.606742 3.934929 3.476087 2.474536 1.073764 14 H 3.617091 3.438162 2.900495 2.486487 1.070815 15 H 2.472502 3.475269 3.935307 3.608782 2.124169 16 H 2.485108 2.899701 3.438235 3.618555 2.124010 6 7 8 9 10 6 C 0.000000 7 H 3.500559 0.000000 8 H 3.947187 2.412518 0.000000 9 H 2.385098 3.049710 3.786338 0.000000 10 H 2.670733 2.427554 4.225067 1.805651 0.000000 11 H 3.737379 4.225249 2.427627 3.688981 4.956963 12 H 2.926339 3.786574 3.049843 2.087493 3.688835 13 H 2.124282 4.844731 4.194021 3.256245 4.408691 14 H 2.124163 4.061714 3.256189 3.783285 4.383915 15 H 1.073774 4.192548 4.845268 2.347328 2.708505 16 H 1.070811 3.254631 4.061871 3.034962 2.664018 11 12 13 14 15 11 H 0.000000 12 H 1.805675 0.000000 13 H 2.711545 2.347389 0.000000 14 H 2.665906 3.034583 1.810329 0.000000 15 H 4.411085 3.257400 2.441591 3.041223 0.000000 16 H 4.385488 3.783847 3.041204 2.445770 1.810394 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423931 1.413067 0.494158 2 6 0 1.291928 0.700508 -0.290514 3 6 0 1.295774 -0.693993 -0.290776 4 6 0 0.432250 -1.411985 0.493797 5 6 0 -1.528412 -0.691273 -0.230331 6 6 0 -1.531271 0.684611 -0.230231 7 1 0 1.825862 1.211186 -1.070641 8 1 0 1.832749 -1.201322 -1.071010 9 1 0 0.120749 1.043318 1.452282 10 1 0 0.350092 2.478857 0.381299 11 1 0 0.364132 -2.478086 0.380339 12 1 0 0.125908 -1.044168 1.451596 13 1 0 -2.034556 -1.225327 0.551701 14 1 0 -1.422340 -1.226044 -1.151967 15 1 0 -2.040053 1.216259 0.551743 16 1 0 -1.427741 1.219720 -1.151956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453331 3.6235401 2.3542612 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5474192582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603208291 A.U. after 9 cycles Convg = 0.6925D-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 -0.000036535 -0.000079025 -0.000012058 2 6 0.000017462 0.000030594 0.000003934 3 6 0.000020986 -0.000023744 0.000016507 4 6 -0.000048716 0.000082258 -0.000029097 5 6 0.000005691 0.000077388 -0.000046174 6 6 0.000118660 0.000067164 0.000023951 7 1 0.000006092 -0.000003293 0.000013753 8 1 -0.000007356 -0.000000765 -0.000000088 9 1 -0.000016848 0.000010775 0.000000371 10 1 0.000000940 0.000000982 -0.000005201 11 1 -0.000007411 0.000002468 0.000002498 12 1 0.000001783 -0.000046646 0.000006262 13 1 -0.000006441 -0.000016953 -0.000000650 14 1 -0.000016267 -0.000060518 0.000018345 15 1 -0.000005136 0.000009346 0.000004668 16 1 -0.000026904 -0.000050032 0.000002980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118660 RMS 0.000034921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049360 RMS 0.000011269 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.06300 0.00225 0.01357 0.01560 0.01828 Eigenvalues --- 0.01961 0.02572 0.02777 0.04019 0.04491 Eigenvalues --- 0.04678 0.05272 0.05522 0.05915 0.06406 Eigenvalues --- 0.06759 0.06988 0.07448 0.07599 0.08396 Eigenvalues --- 0.08425 0.09422 0.09894 0.13383 0.15165 Eigenvalues --- 0.15882 0.16654 0.19065 0.30798 0.32716 Eigenvalues --- 0.33895 0.35452 0.36014 0.36019 0.36249 Eigenvalues --- 0.36267 0.37213 0.37223 0.37230 0.37646 Eigenvalues --- 0.42201 0.455561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05828 -0.01015 0.00068 0.07512 -0.00215 R6 R7 R8 R9 R10 1 -0.13264 0.00180 0.43382 -0.00647 -0.00387 R11 R12 R13 R14 R15 1 0.18993 -0.15341 0.09013 -0.00480 -0.01056 R16 R17 R18 R19 A1 1 0.15720 -0.00594 -0.00480 0.45466 0.01939 A2 A3 A4 A5 A6 1 0.03409 0.01693 0.02606 0.01476 -0.02873 A7 A8 A9 A10 A11 1 0.01879 -0.01516 -0.00087 -0.01636 0.01033 A12 A13 A14 A15 A16 1 0.03690 -0.01807 0.00017 0.02501 0.02294 A17 A18 A19 A20 A21 1 -0.17517 0.00217 -0.08284 0.01045 0.04380 A22 A23 A24 A25 A26 1 0.02239 -0.06363 -0.12278 0.01636 -0.00243 A27 A28 A29 A30 A31 1 0.03127 0.02220 -0.04098 -0.09891 0.01352 A32 A33 A34 A35 A36 1 0.15598 -0.03629 -0.13131 -0.00418 -0.15842 A37 A38 A39 A40 D1 1 -0.10943 -0.01827 -0.05817 -0.07610 -0.20412 D2 D3 D4 D5 D6 1 -0.14829 -0.01566 0.04017 0.11941 -0.06374 D7 D8 D9 D10 D11 1 0.02065 0.03394 -0.04044 -0.02715 0.00731 D12 D13 D14 D15 D16 1 0.00068 0.19681 -0.01583 -0.00423 -0.01087 D17 D18 D19 D20 D21 1 0.18526 -0.02738 -0.00342 -0.01663 -0.00783 D22 D23 D24 D25 D26 1 -0.02104 0.02203 0.06972 -0.09698 0.00750 D27 D28 D29 D30 D31 1 0.05520 -0.11150 -0.05883 -0.01114 -0.17783 D32 D33 D34 D35 D36 1 0.14700 0.19470 0.02800 -0.01818 0.01375 D37 D38 D39 D40 D41 1 0.01894 -0.03079 0.02504 -0.01553 -0.01043 D42 D43 D44 D45 D46 1 -0.00201 -0.00807 -0.00296 0.00545 0.00478 D47 D48 D49 D50 D51 1 0.00988 0.01829 -0.02576 -0.03017 0.00281 D52 D53 D54 D55 D56 1 -0.01039 -0.01952 0.00006 -0.08080 0.12504 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03489 -0.05828 0.00004 -0.06300 2 R2 -0.01405 -0.01015 -0.00002 0.00225 3 R3 -0.00883 0.00068 0.00000 0.01357 4 R4 -0.05459 0.07512 0.00000 0.01560 5 R5 -0.01153 -0.00215 0.00000 0.01828 6 R6 0.03962 -0.13264 0.00000 0.01961 7 R7 -0.01153 0.00180 0.00002 0.02572 8 R8 0.01200 0.43382 -0.00001 0.02777 9 R9 -0.00884 -0.00647 -0.00001 0.04019 10 R10 -0.01014 -0.00387 0.00002 0.04491 11 R11 0.26660 0.18993 -0.00001 0.04678 12 R12 0.02197 -0.15341 0.00002 0.05272 13 R13 0.30061 0.09013 0.00003 0.05522 14 R14 0.00250 -0.00480 0.00001 0.05915 15 R15 0.00174 -0.01056 0.00000 0.06406 16 R16 0.21508 0.15720 -0.00005 0.06759 17 R17 0.00251 -0.00594 0.00005 0.06988 18 R18 0.00054 -0.00480 0.00000 0.07448 19 R19 -0.07473 0.45466 0.00000 0.07599 20 A1 -0.06149 0.01939 -0.00001 0.08396 21 A2 -0.01064 0.03409 0.00001 0.08425 22 A3 -0.00241 0.01693 0.00002 0.09422 23 A4 -0.04458 0.02606 0.00001 0.09894 24 A5 0.00543 0.01476 0.00000 0.13383 25 A6 0.02301 -0.02873 0.00000 0.15165 26 A7 -0.03925 0.01879 0.00001 0.15882 27 A8 0.02000 -0.01516 0.00004 0.16654 28 A9 0.00296 -0.00087 -0.00001 0.19065 29 A10 0.08638 -0.01636 0.00002 0.30798 30 A11 -0.01475 0.01033 0.00000 0.32716 31 A12 -0.04864 0.03690 -0.00002 0.33895 32 A13 0.08749 -0.01807 -0.00002 0.35452 33 A14 -0.07208 0.00017 0.00000 0.36014 34 A15 -0.00897 0.02501 0.00000 0.36019 35 A16 -0.05121 0.02294 0.00000 0.36249 36 A17 0.13030 -0.17517 0.00000 0.36267 37 A18 -0.04338 0.00217 0.00000 0.37213 38 A19 0.07437 -0.08284 0.00000 0.37223 39 A20 -0.04812 0.01045 0.00000 0.37230 40 A21 -0.00760 0.04380 0.00000 0.37646 41 A22 -0.01366 0.02239 -0.00003 0.42201 42 A23 0.11139 -0.06363 -0.00004 0.45556 43 A24 0.11390 -0.12278 0.000001000.00000 44 A25 -0.05576 0.01636 0.000001000.00000 45 A26 0.00436 -0.00243 0.000001000.00000 46 A27 -0.02819 0.03127 0.000001000.00000 47 A28 0.01208 0.02220 0.000001000.00000 48 A29 0.07133 -0.04098 0.000001000.00000 49 A30 0.09401 -0.09891 0.000001000.00000 50 A31 -0.06730 0.01352 0.000001000.00000 51 A32 -0.13180 0.15598 0.000001000.00000 52 A33 0.11110 -0.03629 0.000001000.00000 53 A34 0.15370 -0.13131 0.000001000.00000 54 A35 -0.09173 -0.00418 0.000001000.00000 55 A36 0.15705 -0.15842 0.000001000.00000 56 A37 0.14178 -0.10943 0.000001000.00000 57 A38 -0.00786 -0.01827 0.000001000.00000 58 A39 0.06659 -0.05817 0.000001000.00000 59 A40 0.12372 -0.07610 0.000001000.00000 60 D1 0.25696 -0.20412 0.000001000.00000 61 D2 0.18057 -0.14829 0.000001000.00000 62 D3 0.06138 -0.01566 0.000001000.00000 63 D4 -0.01500 0.04017 0.000001000.00000 64 D5 -0.21800 0.11941 0.000001000.00000 65 D6 -0.03119 -0.06374 0.000001000.00000 66 D7 0.00459 0.02065 0.000001000.00000 67 D8 -0.07489 0.03394 0.000001000.00000 68 D9 0.08272 -0.04044 0.000001000.00000 69 D10 0.00324 -0.02715 0.000001000.00000 70 D11 -0.02547 0.00731 0.000001000.00000 71 D12 -0.06049 0.00068 0.000001000.00000 72 D13 -0.25302 0.19681 0.000001000.00000 73 D14 -0.05112 -0.01583 0.000001000.00000 74 D15 0.05234 -0.00423 0.000001000.00000 75 D16 0.01732 -0.01087 0.000001000.00000 76 D17 -0.17521 0.18526 0.000001000.00000 77 D18 0.02669 -0.02738 0.000001000.00000 78 D19 -0.03903 -0.00342 0.000001000.00000 79 D20 -0.05172 -0.01663 0.000001000.00000 80 D21 -0.03017 -0.00783 0.000001000.00000 81 D22 -0.04287 -0.02104 0.000001000.00000 82 D23 0.06362 0.02203 0.000001000.00000 83 D24 -0.02019 0.06972 0.000001000.00000 84 D25 0.20044 -0.09698 0.000001000.00000 85 D26 0.02250 0.00750 0.000001000.00000 86 D27 -0.06131 0.05520 0.000001000.00000 87 D28 0.15932 -0.11150 0.000001000.00000 88 D29 0.12406 -0.05883 0.000001000.00000 89 D30 0.04026 -0.01114 0.000001000.00000 90 D31 0.26089 -0.17783 0.000001000.00000 91 D32 -0.07842 0.14700 0.000001000.00000 92 D33 -0.16222 0.19470 0.000001000.00000 93 D34 0.05841 0.02800 0.000001000.00000 94 D35 -0.01032 -0.01818 0.000001000.00000 95 D36 -0.03874 0.01375 0.000001000.00000 96 D37 -0.09047 0.01894 0.000001000.00000 97 D38 0.02144 -0.03079 0.000001000.00000 98 D39 -0.05495 0.02504 0.000001000.00000 99 D40 -0.03281 -0.01553 0.000001000.00000 100 D41 -0.03726 -0.01043 0.000001000.00000 101 D42 -0.09751 -0.00201 0.000001000.00000 102 D43 -0.00459 -0.00807 0.000001000.00000 103 D44 -0.00904 -0.00296 0.000001000.00000 104 D45 -0.06929 0.00545 0.000001000.00000 105 D46 -0.03464 0.00478 0.000001000.00000 106 D47 -0.03908 0.00988 0.000001000.00000 107 D48 -0.09934 0.01829 0.000001000.00000 108 D49 -0.00389 -0.02576 0.000001000.00000 109 D50 0.00497 -0.03017 0.000001000.00000 110 D51 -0.05496 0.00281 0.000001000.00000 111 D52 -0.06766 -0.01039 0.000001000.00000 112 D53 -0.01982 -0.01952 0.000001000.00000 113 D54 0.04414 0.00006 0.000001000.00000 114 D55 0.10459 -0.08080 0.000001000.00000 115 D56 -0.09789 0.12504 0.000001000.00000 RFO step: Lambda0=2.770316042D-08 Lambda=-2.60638641D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059598 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58890 0.00001 0.00000 0.00011 0.00011 2.58901 R2 2.02354 -0.00001 0.00000 -0.00001 -0.00001 2.02353 R3 2.03011 0.00000 0.00000 0.00001 0.00001 2.03012 R4 2.63524 -0.00002 0.00000 -0.00015 -0.00015 2.63508 R5 2.03044 0.00000 0.00000 0.00001 0.00001 2.03046 R6 2.58882 -0.00002 0.00000 0.00012 0.00012 2.58893 R7 2.03046 0.00000 0.00000 0.00000 0.00000 2.03046 R8 4.17796 -0.00001 0.00000 -0.00146 -0.00146 4.17650 R9 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 R10 2.02343 0.00001 0.00000 0.00008 0.00008 2.02351 R11 4.69878 -0.00003 0.00000 -0.00071 -0.00071 4.69807 R12 2.60005 -0.00005 0.00000 -0.00001 -0.00001 2.60004 R13 4.50778 0.00001 0.00000 0.00017 0.00017 4.50795 R14 2.02912 0.00000 0.00000 -0.00001 -0.00001 2.02911 R15 2.02355 0.00000 0.00000 -0.00003 -0.00003 2.02352 R16 4.50718 0.00002 0.00000 0.00035 0.00035 4.50753 R17 2.02914 -0.00001 0.00000 -0.00003 -0.00003 2.02911 R18 2.02354 0.00000 0.00000 0.00000 0.00000 2.02354 R19 4.17377 0.00004 0.00000 0.00059 0.00059 4.17436 A1 2.10863 0.00000 0.00000 0.00016 0.00016 2.10879 A2 2.09368 0.00001 0.00000 -0.00008 -0.00008 2.09361 A3 2.00105 0.00000 0.00000 -0.00007 -0.00007 2.00098 A4 2.11996 0.00000 0.00000 0.00010 0.00010 2.12005 A5 2.07544 0.00002 0.00000 0.00004 0.00004 2.07548 A6 2.06437 -0.00002 0.00000 -0.00016 -0.00016 2.06421 A7 2.12029 -0.00001 0.00000 -0.00017 -0.00017 2.12012 A8 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A9 2.07536 0.00001 0.00000 0.00018 0.00018 2.07554 A10 1.77274 0.00002 0.00000 0.00018 0.00018 1.77292 A11 2.09393 -0.00001 0.00000 -0.00016 -0.00016 2.09377 A12 2.10900 0.00000 0.00000 -0.00014 -0.00014 2.10886 A13 1.62271 0.00001 0.00000 -0.00039 -0.00039 1.62232 A14 1.80563 -0.00001 0.00000 0.00000 0.00000 1.80562 A15 2.00119 0.00000 0.00000 -0.00009 -0.00009 2.00109 A16 1.52780 -0.00001 0.00000 0.00037 0.00037 1.52817 A17 1.93155 0.00001 0.00000 0.00096 0.00096 1.93251 A18 1.90477 -0.00001 0.00000 -0.00014 -0.00014 1.90463 A19 1.58815 0.00000 0.00000 -0.00021 -0.00021 1.58794 A20 1.72068 -0.00001 0.00000 -0.00064 -0.00064 1.72004 A21 2.09017 0.00000 0.00000 0.00004 0.00004 2.09020 A22 2.09402 0.00000 0.00000 -0.00016 -0.00016 2.09386 A23 1.30757 0.00000 0.00000 0.00022 0.00022 1.30779 A24 2.05362 -0.00001 0.00000 0.00052 0.00052 2.05414 A25 2.00993 0.00001 0.00000 0.00013 0.00013 2.01006 A26 1.72036 0.00001 0.00000 0.00075 0.00075 1.72111 A27 2.08996 0.00000 0.00000 -0.00001 -0.00001 2.08995 A28 2.09377 0.00001 0.00000 0.00016 0.00016 2.09393 A29 1.30778 0.00000 0.00000 -0.00024 -0.00024 1.30754 A30 2.05453 -0.00003 0.00000 -0.00093 -0.00093 2.05360 A31 2.01003 0.00000 0.00000 0.00000 0.00000 2.01003 A32 1.17759 0.00001 0.00000 0.00014 0.00014 1.17773 A33 1.77366 -0.00001 0.00000 -0.00002 -0.00002 1.77364 A34 1.49967 -0.00001 0.00000 -0.00009 -0.00009 1.49958 A35 1.80483 0.00001 0.00000 0.00009 0.00009 1.80493 A36 1.49801 0.00001 0.00000 0.00078 0.00078 1.49879 A37 1.60206 -0.00001 0.00000 0.00035 0.00035 1.60240 A38 1.90498 0.00001 0.00000 0.00017 0.00017 1.90515 A39 1.58810 0.00000 0.00000 0.00023 0.00023 1.58833 A40 1.60271 -0.00002 0.00000 -0.00075 -0.00075 1.60196 D1 0.58249 -0.00001 0.00000 0.00045 0.00045 0.58294 D2 -2.79391 -0.00001 0.00000 0.00027 0.00027 -2.79363 D3 -2.99995 0.00000 0.00000 0.00047 0.00047 -2.99948 D4 -0.09317 0.00001 0.00000 0.00029 0.00029 -0.09287 D5 -1.76470 0.00002 0.00000 0.00007 0.00007 -1.76463 D6 1.79580 0.00000 0.00000 0.00006 0.00006 1.79586 D7 -0.00041 0.00001 0.00000 0.00011 0.00011 -0.00030 D8 2.90848 0.00001 0.00000 0.00022 0.00022 2.90870 D9 -2.90864 0.00000 0.00000 0.00027 0.00027 -2.90837 D10 0.00025 0.00000 0.00000 0.00037 0.00037 0.00062 D11 1.02580 0.00000 0.00000 0.00042 0.00042 1.02622 D12 2.99967 0.00000 0.00000 0.00047 0.00047 3.00014 D13 -0.58078 -0.00002 0.00000 -0.00058 -0.00058 -0.58135 D14 1.44859 0.00001 0.00000 0.00028 0.00028 1.44887 D15 -1.88165 0.00001 0.00000 0.00034 0.00034 -1.88132 D16 0.09221 0.00001 0.00000 0.00039 0.00039 0.09260 D17 2.79496 -0.00001 0.00000 -0.00066 -0.00066 2.79430 D18 -1.45886 0.00001 0.00000 0.00019 0.00019 -1.45867 D19 -0.88170 -0.00001 0.00000 -0.00127 -0.00127 -0.88297 D20 -3.01282 -0.00001 0.00000 -0.00119 -0.00119 -3.01401 D21 -3.06306 0.00000 0.00000 -0.00117 -0.00117 -3.06423 D22 1.08900 0.00000 0.00000 -0.00109 -0.00109 1.08791 D23 -0.44025 0.00000 0.00000 0.00105 0.00105 -0.43920 D24 -1.79259 -0.00001 0.00000 0.00092 0.00092 -1.79167 D25 1.81182 -0.00002 0.00000 0.00056 0.00056 1.81238 D26 -0.00041 0.00000 0.00000 0.00082 0.00082 0.00041 D27 -1.35275 -0.00001 0.00000 0.00068 0.00068 -1.35206 D28 2.25166 -0.00002 0.00000 0.00033 0.00033 2.25199 D29 1.35188 0.00000 0.00000 0.00072 0.00072 1.35260 D30 -0.00046 -0.00001 0.00000 0.00059 0.00059 0.00012 D31 -2.67924 -0.00002 0.00000 0.00023 0.00023 -2.67901 D32 -2.25170 0.00002 0.00000 0.00079 0.00079 -2.25092 D33 2.67914 0.00001 0.00000 0.00065 0.00066 2.67980 D34 0.00036 0.00000 0.00000 0.00030 0.00030 0.00066 D35 2.02621 0.00000 0.00000 -0.00117 -0.00117 2.02504 D36 -2.18660 0.00000 0.00000 -0.00136 -0.00136 -2.18796 D37 -0.25181 0.00000 0.00000 -0.00139 -0.00139 -0.25320 D38 -1.02653 0.00001 0.00000 0.00054 0.00054 -1.02599 D39 1.88026 0.00001 0.00000 0.00036 0.00036 1.88062 D40 0.88280 0.00000 0.00000 -0.00129 -0.00129 0.88151 D41 3.01373 0.00000 0.00000 -0.00117 -0.00117 3.01256 D42 -1.25851 0.00000 0.00000 -0.00118 -0.00118 -1.25969 D43 -1.22280 0.00000 0.00000 -0.00143 -0.00143 -1.22423 D44 0.90813 0.00000 0.00000 -0.00131 -0.00131 0.90682 D45 2.91908 -0.00001 0.00000 -0.00133 -0.00133 2.91775 D46 3.06396 0.00000 0.00000 -0.00134 -0.00134 3.06262 D47 -1.08830 0.00000 0.00000 -0.00122 -0.00122 -1.08952 D48 0.92265 0.00000 0.00000 -0.00124 -0.00124 0.92142 D49 1.25954 -0.00001 0.00000 -0.00133 -0.00133 1.25821 D50 -0.92182 0.00000 0.00000 -0.00123 -0.00123 -0.92305 D51 1.22391 0.00000 0.00000 -0.00125 -0.00125 1.22266 D52 -0.90721 0.00000 0.00000 -0.00117 -0.00117 -0.90838 D53 -2.91803 -0.00001 0.00000 -0.00131 -0.00131 -2.91934 D54 -0.00048 0.00000 0.00000 0.00130 0.00130 0.00083 D55 1.79165 0.00000 0.00000 0.00097 0.00097 1.79262 D56 -1.81193 0.00002 0.00000 0.00104 0.00104 -1.81089 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002506 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.164517D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105753 0.020599 0.100824 2 6 0 -0.023445 -0.186054 1.449017 3 6 0 1.087947 -0.216480 2.290624 4 6 0 2.357296 -0.041398 1.805842 5 6 0 2.205649 1.958396 0.877189 6 6 0 1.109382 1.987663 0.046293 7 1 0 -0.997830 -0.109486 1.895336 8 1 0 0.924815 -0.162712 3.351278 9 1 0 0.960467 -0.344661 -0.430844 10 1 0 -0.768632 0.170038 -0.505169 11 1 0 3.182200 0.060935 2.486386 12 1 0 2.624563 -0.389546 0.829131 13 1 0 3.189338 1.858850 0.458379 14 1 0 2.164445 2.437062 1.834159 15 1 0 1.244007 1.910660 -1.016207 16 1 0 0.215945 2.489593 0.356893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370045 0.000000 3 C 2.411666 1.394425 0.000000 4 C 2.824955 2.411675 1.370005 0.000000 5 C 2.960973 3.145554 2.824383 2.210106 0.000000 6 C 2.208979 2.824178 3.145748 2.961485 1.375880 7 H 2.110709 1.074472 2.125599 3.357010 3.946522 8 H 3.357069 2.125638 1.074472 2.110709 3.501536 9 H 1.070804 2.127703 2.727466 2.654404 2.926688 10 H 1.074295 2.121544 3.378275 3.893186 3.735704 11 H 3.893207 3.378357 2.121597 1.074281 2.672737 12 H 2.653875 2.727199 2.127698 1.070795 2.385504 13 H 3.607702 3.935095 3.475624 2.473640 1.073758 14 H 3.616899 3.437431 2.899740 2.486114 1.070799 15 H 2.472996 3.475626 3.934998 3.607479 2.124143 16 H 2.484682 2.899850 3.438391 3.618114 2.124099 6 7 8 9 10 6 C 0.000000 7 H 3.501048 0.000000 8 H 3.947291 2.412294 0.000000 9 H 2.385282 3.049812 3.786664 0.000000 10 H 2.671106 2.427569 4.225005 1.805609 0.000000 11 H 3.736698 4.225049 2.427724 3.689287 4.956851 12 H 2.925702 3.786418 3.049889 2.087766 3.688802 13 H 2.124294 4.844747 4.193286 3.257921 4.409766 14 H 2.124048 4.060620 3.255328 3.783885 4.383468 15 H 1.073759 4.193317 4.845171 2.347236 2.709546 16 H 1.070811 3.255037 4.062457 3.034442 2.663245 11 12 13 14 15 11 H 0.000000 12 H 1.805654 0.000000 13 H 2.710233 2.347704 0.000000 14 H 2.665934 3.035046 1.810388 0.000000 15 H 4.409788 3.256095 2.441599 3.041199 0.000000 16 H 4.385406 3.783370 3.041250 2.445756 1.810381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426051 1.412834 0.493817 2 6 0 1.293006 0.698633 -0.290611 3 6 0 1.294711 -0.695790 -0.290573 4 6 0 0.429798 -1.412118 0.494101 5 6 0 -1.529032 -0.689542 -0.230770 6 6 0 -1.530491 0.686337 -0.229874 7 1 0 1.827724 1.208171 -1.070957 8 1 0 1.831141 -1.204121 -1.070530 9 1 0 0.122416 1.044179 1.452212 10 1 0 0.353675 2.478659 0.380294 11 1 0 0.360362 -2.478187 0.381162 12 1 0 0.124361 -1.043586 1.451959 13 1 0 -2.035995 -1.223565 0.550744 14 1 0 -1.423090 -1.223733 -1.152739 15 1 0 -2.038562 1.218032 0.552510 16 1 0 -1.426295 1.222020 -1.151190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455768 3.6238326 2.3544406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5522219895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603208422 A.U. after 10 cycles Convg = 0.3392D-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 -0.000020249 -0.000024747 -0.000008174 2 6 -0.000001458 0.000054721 0.000007395 3 6 0.000012237 -0.000050479 -0.000006562 4 6 -0.000017009 0.000057483 -0.000015717 5 6 0.000021115 -0.000015141 0.000006323 6 6 0.000007996 0.000012146 -0.000021953 7 1 -0.000002384 -0.000007643 -0.000006352 8 1 0.000007742 0.000009005 -0.000002770 9 1 -0.000001869 0.000002739 0.000015001 10 1 0.000001648 -0.000005584 -0.000004803 11 1 0.000003047 0.000015877 0.000001505 12 1 -0.000005443 -0.000018759 0.000020781 13 1 -0.000003760 0.000008493 -0.000005299 14 1 0.000006805 -0.000037026 0.000023140 15 1 -0.000004342 0.000020318 -0.000007767 16 1 -0.000004078 -0.000021401 0.000005252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057483 RMS 0.000018717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026156 RMS 0.000006548 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.06279 0.00245 0.01276 0.01536 0.01834 Eigenvalues --- 0.01963 0.02489 0.02703 0.03894 0.04392 Eigenvalues --- 0.04623 0.05111 0.05415 0.05901 0.06286 Eigenvalues --- 0.06451 0.06889 0.07434 0.07598 0.08378 Eigenvalues --- 0.08399 0.09404 0.09885 0.13375 0.15162 Eigenvalues --- 0.15878 0.16621 0.19082 0.30791 0.32708 Eigenvalues --- 0.33875 0.35450 0.36014 0.36018 0.36249 Eigenvalues --- 0.36267 0.37212 0.37223 0.37230 0.37639 Eigenvalues --- 0.42313 0.455851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05980 -0.01091 0.00068 0.07524 -0.00199 R6 R7 R8 R9 R10 1 -0.13199 0.00168 0.42178 -0.00625 -0.00407 R11 R12 R13 R14 R15 1 0.16557 -0.15398 0.07457 -0.00482 -0.01115 R16 R17 R18 R19 A1 1 0.14965 -0.00600 -0.00512 0.46172 0.02320 A2 A3 A4 A5 A6 1 0.03240 0.01711 0.02754 0.01242 -0.02843 A7 A8 A9 A10 A11 1 0.01989 -0.01478 -0.00102 -0.01156 0.00918 A12 A13 A14 A15 A16 1 0.03709 -0.01023 0.00162 0.02445 0.01963 A17 A18 A19 A20 A21 1 -0.17642 0.00361 -0.08332 0.01534 0.04198 A22 A23 A24 A25 A26 1 0.02480 -0.06960 -0.12970 0.01866 -0.00306 A27 A28 A29 A30 A31 1 0.02903 0.02593 -0.04647 -0.09865 0.01378 A32 A33 A34 A35 A36 1 0.16285 -0.03753 -0.13857 -0.00088 -0.16098 A37 A38 A39 A40 D1 1 -0.11680 -0.01777 -0.06299 -0.07600 -0.20613 D2 D3 D4 D5 D6 1 -0.15309 -0.01159 0.04145 0.12502 -0.06339 D7 D8 D9 D10 D11 1 0.01760 0.03739 -0.04037 -0.02058 0.00670 D12 D13 D14 D15 D16 1 0.00477 0.19627 -0.01238 -0.01146 -0.01339 D17 D18 D19 D20 D21 1 0.17811 -0.03055 0.00751 -0.00388 0.00168 D22 D23 D24 D25 D26 1 -0.00971 0.01262 0.06702 -0.10413 0.00182 D27 D28 D29 D30 D31 1 0.05622 -0.11493 -0.06877 -0.01437 -0.18553 D32 D33 D34 D35 D36 1 0.14468 0.19908 0.02792 -0.01605 0.01352 D37 D38 D39 D40 D41 1 0.01658 -0.02429 0.02876 -0.01092 -0.01018 D42 D43 D44 D45 D46 1 -0.00167 -0.00589 -0.00516 0.00335 0.00835 D47 D48 D49 D50 D51 1 0.00908 0.01759 -0.01502 -0.02085 0.01350 D52 D53 D54 D55 D56 1 0.00211 -0.00903 -0.00942 -0.09081 0.12264 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03490 -0.05980 -0.00001 -0.06279 2 R2 -0.01407 -0.01091 0.00000 0.00245 3 R3 -0.00882 0.00068 -0.00001 0.01276 4 R4 -0.05459 0.07524 0.00000 0.01536 5 R5 -0.01152 -0.00199 0.00000 0.01834 6 R6 0.03968 -0.13199 0.00000 0.01963 7 R7 -0.01152 0.00168 0.00000 0.02489 8 R8 0.01140 0.42178 -0.00001 0.02703 9 R9 -0.00883 -0.00625 0.00002 0.03894 10 R10 -0.01006 -0.00407 -0.00002 0.04392 11 R11 0.26608 0.16557 -0.00001 0.04623 12 R12 0.02196 -0.15398 0.00001 0.05111 13 R13 0.30038 0.07457 0.00001 0.05415 14 R14 0.00250 -0.00482 0.00001 0.05901 15 R15 0.00174 -0.01115 -0.00003 0.06286 16 R16 0.21498 0.14965 -0.00001 0.06451 17 R17 0.00250 -0.00600 0.00000 0.06889 18 R18 0.00054 -0.00512 0.00000 0.07434 19 R19 -0.07454 0.46172 0.00000 0.07598 20 A1 -0.06140 0.02320 -0.00001 0.08378 21 A2 -0.01065 0.03240 0.00001 0.08399 22 A3 -0.00244 0.01711 0.00001 0.09404 23 A4 -0.04454 0.02754 0.00003 0.09885 24 A5 0.00546 0.01242 0.00000 0.13375 25 A6 0.02295 -0.02843 0.00000 0.15162 26 A7 -0.03925 0.01989 -0.00001 0.15878 27 A8 0.01998 -0.01478 -0.00001 0.16621 28 A9 0.00301 -0.00102 0.00000 0.19082 29 A10 0.08635 -0.01156 -0.00002 0.30791 30 A11 -0.01484 0.00918 0.00001 0.32708 31 A12 -0.04876 0.03709 0.00001 0.33875 32 A13 0.08729 -0.01023 0.00001 0.35450 33 A14 -0.07201 0.00162 0.00000 0.36014 34 A15 -0.00903 0.02445 0.00000 0.36018 35 A16 -0.05102 0.01963 0.00000 0.36249 36 A17 0.13055 -0.17642 0.00000 0.36267 37 A18 -0.04342 0.00361 0.00000 0.37212 38 A19 0.07427 -0.08332 0.00001 0.37223 39 A20 -0.04827 0.01534 0.00000 0.37230 40 A21 -0.00759 0.04198 0.00000 0.37639 41 A22 -0.01371 0.02480 -0.00001 0.42313 42 A23 0.11140 -0.06960 0.00002 0.45585 43 A24 0.11397 -0.12970 0.000001000.00000 44 A25 -0.05567 0.01866 0.000001000.00000 45 A26 0.00462 -0.00306 0.000001000.00000 46 A27 -0.02820 0.02903 0.000001000.00000 47 A28 0.01217 0.02593 0.000001000.00000 48 A29 0.07117 -0.04647 0.000001000.00000 49 A30 0.09362 -0.09865 0.000001000.00000 50 A31 -0.06721 0.01378 0.000001000.00000 51 A32 -0.13167 0.16285 0.000001000.00000 52 A33 0.11099 -0.03753 0.000001000.00000 53 A34 0.15355 -0.13857 0.000001000.00000 54 A35 -0.09160 -0.00088 0.000001000.00000 55 A36 0.15725 -0.16098 0.000001000.00000 56 A37 0.14182 -0.11680 0.000001000.00000 57 A38 -0.00780 -0.01777 0.000001000.00000 58 A39 0.06661 -0.06299 0.000001000.00000 59 A40 0.12341 -0.07600 0.000001000.00000 60 D1 0.25697 -0.20613 0.000001000.00000 61 D2 0.18061 -0.15309 0.000001000.00000 62 D3 0.06151 -0.01159 0.000001000.00000 63 D4 -0.01485 0.04145 0.000001000.00000 64 D5 -0.21783 0.12502 0.000001000.00000 65 D6 -0.03114 -0.06339 0.000001000.00000 66 D7 0.00467 0.01760 0.000001000.00000 67 D8 -0.07468 0.03739 0.000001000.00000 68 D9 0.08275 -0.04037 0.000001000.00000 69 D10 0.00340 -0.02058 0.000001000.00000 70 D11 -0.02530 0.00670 0.000001000.00000 71 D12 -0.06030 0.00477 0.000001000.00000 72 D13 -0.25302 0.19627 0.000001000.00000 73 D14 -0.05102 -0.01238 0.000001000.00000 74 D15 0.05241 -0.01146 0.000001000.00000 75 D16 0.01741 -0.01339 0.000001000.00000 76 D17 -0.17531 0.17811 0.000001000.00000 77 D18 0.02669 -0.03055 0.000001000.00000 78 D19 -0.03949 0.00751 0.000001000.00000 79 D20 -0.05214 -0.00388 0.000001000.00000 80 D21 -0.03056 0.00168 0.000001000.00000 81 D22 -0.04321 -0.00971 0.000001000.00000 82 D23 0.06395 0.01262 0.000001000.00000 83 D24 -0.01980 0.06702 0.000001000.00000 84 D25 0.20059 -0.10413 0.000001000.00000 85 D26 0.02275 0.00182 0.000001000.00000 86 D27 -0.06100 0.05622 0.000001000.00000 87 D28 0.15939 -0.11493 0.000001000.00000 88 D29 0.12425 -0.06877 0.000001000.00000 89 D30 0.04050 -0.01437 0.000001000.00000 90 D31 0.26089 -0.18553 0.000001000.00000 91 D32 -0.07808 0.14468 0.000001000.00000 92 D33 -0.16182 0.19908 0.000001000.00000 93 D34 0.05857 0.02792 0.000001000.00000 94 D35 -0.01079 -0.01605 0.000001000.00000 95 D36 -0.03923 0.01352 0.000001000.00000 96 D37 -0.09103 0.01658 0.000001000.00000 97 D38 0.02164 -0.02429 0.000001000.00000 98 D39 -0.05472 0.02876 0.000001000.00000 99 D40 -0.03334 -0.01092 0.000001000.00000 100 D41 -0.03776 -0.01018 0.000001000.00000 101 D42 -0.09799 -0.00167 0.000001000.00000 102 D43 -0.00515 -0.00589 0.000001000.00000 103 D44 -0.00957 -0.00516 0.000001000.00000 104 D45 -0.06980 0.00335 0.000001000.00000 105 D46 -0.03515 0.00835 0.000001000.00000 106 D47 -0.03957 0.00908 0.000001000.00000 107 D48 -0.09980 0.01759 0.000001000.00000 108 D49 -0.00441 -0.01502 0.000001000.00000 109 D50 0.00453 -0.02085 0.000001000.00000 110 D51 -0.05533 0.01350 0.000001000.00000 111 D52 -0.06798 0.00211 0.000001000.00000 112 D53 -0.02024 -0.00903 0.000001000.00000 113 D54 0.04458 -0.00942 0.000001000.00000 114 D55 0.10488 -0.09081 0.000001000.00000 115 D56 -0.09744 0.12264 0.000001000.00000 RFO step: Lambda0=9.715362820D-10 Lambda=-7.98268575D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012694 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58901 0.00000 0.00000 -0.00002 -0.00002 2.58899 R2 2.02353 -0.00001 0.00000 -0.00002 -0.00002 2.02351 R3 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 R4 2.63508 0.00001 0.00000 0.00004 0.00004 2.63512 R5 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R6 2.58893 -0.00001 0.00000 -0.00003 -0.00003 2.58891 R7 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R8 4.17650 -0.00002 0.00000 -0.00056 -0.00056 4.17593 R9 2.03010 0.00000 0.00000 0.00002 0.00002 2.03011 R10 2.02351 -0.00001 0.00000 -0.00002 -0.00002 2.02349 R11 4.69807 -0.00003 0.00000 -0.00064 -0.00064 4.69743 R12 2.60004 0.00002 0.00000 0.00005 0.00005 2.60009 R13 4.50795 0.00000 0.00000 -0.00019 -0.00019 4.50776 R14 2.02911 0.00000 0.00000 -0.00001 -0.00001 2.02910 R15 2.02352 0.00001 0.00000 0.00001 0.00001 2.02353 R16 4.50753 0.00000 0.00000 0.00005 0.00005 4.50758 R17 2.02911 0.00001 0.00000 0.00001 0.00001 2.02912 R18 2.02354 -0.00001 0.00000 -0.00002 -0.00002 2.02352 R19 4.17436 0.00001 0.00000 0.00051 0.00051 4.17488 A1 2.10879 0.00000 0.00000 0.00004 0.00004 2.10883 A2 2.09361 0.00000 0.00000 0.00004 0.00004 2.09365 A3 2.00098 0.00000 0.00000 0.00003 0.00003 2.00101 A4 2.12005 0.00000 0.00000 0.00005 0.00005 2.12010 A5 2.07548 -0.00001 0.00000 -0.00004 -0.00004 2.07544 A6 2.06421 0.00001 0.00000 0.00006 0.00006 2.06426 A7 2.12012 0.00000 0.00000 -0.00001 -0.00001 2.12011 A8 2.06427 0.00001 0.00000 0.00003 0.00003 2.06430 A9 2.07554 -0.00001 0.00000 -0.00008 -0.00008 2.07546 A10 1.77292 0.00000 0.00000 0.00013 0.00013 1.77305 A11 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A12 2.10886 0.00000 0.00000 -0.00006 -0.00006 2.10879 A13 1.62232 0.00000 0.00000 0.00004 0.00004 1.62236 A14 1.80562 -0.00001 0.00000 -0.00011 -0.00011 1.80551 A15 2.00109 0.00000 0.00000 -0.00002 -0.00002 2.00108 A16 1.52817 -0.00001 0.00000 -0.00010 -0.00010 1.52806 A17 1.93251 0.00001 0.00000 0.00025 0.00025 1.93277 A18 1.90463 0.00000 0.00000 0.00008 0.00008 1.90471 A19 1.58794 0.00000 0.00000 -0.00001 -0.00001 1.58793 A20 1.72004 0.00000 0.00000 -0.00001 -0.00001 1.72003 A21 2.09020 -0.00001 0.00000 -0.00005 -0.00005 2.09016 A22 2.09386 0.00001 0.00000 0.00003 0.00003 2.09389 A23 1.30779 0.00001 0.00000 0.00003 0.00003 1.30782 A24 2.05414 -0.00001 0.00000 -0.00004 -0.00004 2.05410 A25 2.01006 0.00000 0.00000 0.00002 0.00002 2.01008 A26 1.72111 0.00000 0.00000 0.00002 0.00002 1.72113 A27 2.08995 0.00000 0.00000 0.00007 0.00007 2.09002 A28 2.09393 0.00000 0.00000 0.00002 0.00002 2.09395 A29 1.30754 0.00001 0.00000 0.00000 0.00000 1.30754 A30 2.05360 -0.00001 0.00000 -0.00025 -0.00025 2.05335 A31 2.01003 0.00000 0.00000 0.00002 0.00002 2.01005 A32 1.17773 0.00000 0.00000 0.00023 0.00023 1.17796 A33 1.77364 -0.00001 0.00000 -0.00014 -0.00014 1.77350 A34 1.49958 0.00000 0.00000 -0.00021 -0.00021 1.49936 A35 1.80493 0.00000 0.00000 0.00010 0.00010 1.80503 A36 1.49879 0.00001 0.00000 0.00017 0.00017 1.49896 A37 1.60240 -0.00001 0.00000 -0.00008 -0.00008 1.60233 A38 1.90515 0.00000 0.00000 -0.00007 -0.00007 1.90508 A39 1.58833 0.00001 0.00000 0.00003 0.00003 1.58836 A40 1.60196 -0.00001 0.00000 -0.00023 -0.00023 1.60174 D1 0.58294 -0.00001 0.00000 -0.00040 -0.00040 0.58254 D2 -2.79363 0.00000 0.00000 -0.00008 -0.00008 -2.79372 D3 -2.99948 -0.00001 0.00000 -0.00012 -0.00012 -2.99960 D4 -0.09287 0.00000 0.00000 0.00020 0.00020 -0.09267 D5 -1.76463 0.00001 0.00000 0.00029 0.00029 -1.76434 D6 1.79586 0.00000 0.00000 0.00002 0.00002 1.79588 D7 -0.00030 0.00001 0.00000 0.00038 0.00038 0.00008 D8 2.90870 0.00000 0.00000 0.00009 0.00009 2.90879 D9 -2.90837 0.00000 0.00000 0.00007 0.00007 -2.90830 D10 0.00062 -0.00001 0.00000 -0.00021 -0.00021 0.00041 D11 1.02622 0.00000 0.00000 -0.00010 -0.00010 1.02611 D12 3.00014 -0.00001 0.00000 -0.00015 -0.00015 2.99999 D13 -0.58135 -0.00001 0.00000 -0.00037 -0.00037 -0.58173 D14 1.44887 0.00000 0.00000 -0.00006 -0.00006 1.44881 D15 -1.88132 0.00001 0.00000 0.00017 0.00017 -1.88115 D16 0.09260 0.00000 0.00000 0.00012 0.00012 0.09272 D17 2.79430 -0.00001 0.00000 -0.00010 -0.00010 2.79420 D18 -1.45867 0.00001 0.00000 0.00022 0.00022 -1.45845 D19 -0.88297 0.00000 0.00000 -0.00015 -0.00015 -0.88312 D20 -3.01401 0.00000 0.00000 -0.00012 -0.00012 -3.01413 D21 -3.06423 0.00000 0.00000 -0.00016 -0.00016 -3.06440 D22 1.08791 0.00000 0.00000 -0.00013 -0.00013 1.08778 D23 -0.43920 0.00000 0.00000 0.00018 0.00018 -0.43901 D24 -1.79167 -0.00001 0.00000 0.00017 0.00017 -1.79150 D25 1.81238 -0.00001 0.00000 -0.00012 -0.00012 1.81226 D26 0.00041 0.00000 0.00000 0.00018 0.00018 0.00059 D27 -1.35206 -0.00001 0.00000 0.00016 0.00016 -1.35190 D28 2.25199 -0.00001 0.00000 -0.00013 -0.00013 2.25186 D29 1.35260 0.00001 0.00000 0.00021 0.00021 1.35280 D30 0.00012 0.00000 0.00000 0.00019 0.00019 0.00032 D31 -2.67901 0.00000 0.00000 -0.00010 -0.00010 -2.67911 D32 -2.25092 0.00001 0.00000 0.00021 0.00021 -2.25070 D33 2.67980 0.00000 0.00000 0.00020 0.00020 2.67999 D34 0.00066 0.00000 0.00000 -0.00009 -0.00009 0.00057 D35 2.02504 0.00000 0.00000 -0.00019 -0.00019 2.02485 D36 -2.18796 0.00000 0.00000 -0.00012 -0.00012 -2.18808 D37 -0.25320 0.00000 0.00000 -0.00007 -0.00007 -0.25327 D38 -1.02599 -0.00001 0.00000 -0.00007 -0.00007 -1.02606 D39 1.88062 0.00000 0.00000 0.00025 0.00025 1.88087 D40 0.88151 0.00000 0.00000 -0.00020 -0.00020 0.88131 D41 3.01256 0.00000 0.00000 -0.00012 -0.00012 3.01244 D42 -1.25969 0.00000 0.00000 -0.00010 -0.00010 -1.25979 D43 -1.22423 0.00000 0.00000 -0.00019 -0.00019 -1.22442 D44 0.90682 0.00000 0.00000 -0.00011 -0.00011 0.90671 D45 2.91775 0.00000 0.00000 -0.00009 -0.00009 2.91766 D46 3.06262 0.00000 0.00000 -0.00017 -0.00017 3.06245 D47 -1.08952 0.00000 0.00000 -0.00009 -0.00009 -1.08961 D48 0.92142 0.00000 0.00000 -0.00007 -0.00007 0.92134 D49 1.25821 0.00000 0.00000 -0.00013 -0.00013 1.25808 D50 -0.92305 0.00000 0.00000 -0.00014 -0.00014 -0.92319 D51 1.22266 0.00000 0.00000 -0.00018 -0.00018 1.22248 D52 -0.90838 0.00000 0.00000 -0.00014 -0.00014 -0.90852 D53 -2.91934 0.00000 0.00000 -0.00016 -0.00016 -2.91950 D54 0.00083 0.00000 0.00000 0.00020 0.00020 0.00103 D55 1.79262 0.00001 0.00000 0.00022 0.00022 1.79285 D56 -1.81089 0.00001 0.00000 0.00023 0.00023 -1.81066 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-3.942718D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 1.3398 1.5489 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0708 1.0872 1.07 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0743 1.0858 1.07 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 1.4715 1.3595 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0745 1.0897 1.07 -DE/DX = 0.0 ! ! R6 R(3,4) 1.37 1.3398 1.5361 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0745 1.0897 1.07 -DE/DX = 0.0 ! ! R8 R(4,5) 2.2101 2.129 1.5385 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0743 1.0858 1.07 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0708 1.0872 1.07 -DE/DX = 0.0 ! ! R11 R(4,14) 2.4861 2.0877 2.1473 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3759 1.3552 1.533 -DE/DX = 0.0 ! ! R13 R(5,12) 2.3855 1.9545 2.1573 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0738 1.07 1.07 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0708 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(6,9) 2.3853 2.0702 2.1466 -DE/DX = 0.0 ! ! R17 R(6,15) 1.0738 1.07 1.07 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0708 1.07 1.07 -DE/DX = 0.0 ! ! R19 R(1,6) 2.209 2.2434 1.5396 -DE/DX = 0.0 ! ! A1 A(2,1,9) 120.8248 122.5133 109.0553 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.9548 121.1755 109.2358 -DE/DX = 0.0 ! ! A3 A(9,1,10) 114.6479 116.3112 109.6317 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4702 127.2785 121.1534 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.9161 117.8727 119.4177 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.2703 114.8488 119.4231 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4738 127.2785 120.2558 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.274 114.8488 119.8572 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.9195 117.8727 119.8834 -DE/DX = 0.0 ! ! A10 A(3,4,5) 101.5806 90.4801 109.6528 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.9643 121.1755 110.1193 -DE/DX = 0.0 ! ! A12 A(3,4,12) 120.8286 122.5133 108.7178 -DE/DX = 0.0 ! ! A13 A(3,4,14) 92.9521 80.6913 96.3139 -DE/DX = 0.0 ! ! A14 A(5,4,11) 103.4547 113.9721 108.5388 -DE/DX = 0.0 ! ! A15 A(11,4,12) 114.6543 116.3112 109.5075 -DE/DX = 0.0 ! ! A16 A(11,4,14) 87.5575 95.5359 91.5665 -DE/DX = 0.0 ! ! A17 A(12,4,14) 110.7248 94.2661 138.1879 -DE/DX = 0.0 ! ! A18 A(4,5,6) 109.1273 114.8293 110.2453 -DE/DX = 0.0 ! ! A19 A(4,5,13) 90.9823 82.4775 108.9998 -DE/DX = 0.0 ! ! A20 A(6,5,12) 98.5511 106.1756 97.1867 -DE/DX = 0.0 ! ! A21 A(6,5,13) 119.7599 119.8865 110.0505 -DE/DX = 0.0 ! ! A22 A(6,5,14) 119.9693 120.2269 108.446 -DE/DX = 0.0 ! ! A23 A(12,5,13) 74.9309 60.0883 92.2128 -DE/DX = 0.0 ! ! A24 A(12,5,14) 117.6934 102.6134 137.0958 -DE/DX = 0.0 ! ! A25 A(13,5,14) 115.1679 119.8865 109.5881 -DE/DX = 0.0 ! ! A26 A(5,6,9) 98.6121 102.2424 124.6654 -DE/DX = 0.0 ! ! A27 A(5,6,15) 119.7454 120.2269 84.6015 -DE/DX = 0.0 ! ! A28 A(5,6,16) 119.9733 119.8865 119.5582 -DE/DX = 0.0 ! ! A29 A(9,6,15) 74.9163 61.1342 63.4283 -DE/DX = 0.0 ! ! A30 A(9,6,16) 117.6626 105.7621 106.3482 -DE/DX = 0.0 ! ! A31 A(15,6,16) 115.1661 119.8865 92.2135 -DE/DX = 0.0 ! ! A32 A(1,9,6) 67.479 84.4556 42.5816 -DE/DX = 0.0 ! ! A33 A(2,1,6) 101.6221 87.6434 110.6082 -DE/DX = 0.0 ! ! A34 A(6,1,9) 85.9194 66.7042 109.3678 -DE/DX = 0.0 ! ! A35 A(6,1,10) 103.4148 116.4211 108.9281 -DE/DX = 0.0 ! ! A36 A(5,4,12) 85.8741 65.8441 110.2985 -DE/DX = 0.0 ! ! A37 A(4,5,14) 91.811 73.1749 109.4979 -DE/DX = 0.0 ! ! A38 A(1,6,5) 109.157 111.9643 120.7742 -DE/DX = 0.0 ! ! A39 A(1,6,15) 91.0045 80.8032 88.8819 -DE/DX = 0.0 ! ! A40 A(1,6,16) 91.7858 77.588 119.4764 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 33.4002 0.0 87.6631 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -160.0635 180.0 -91.4487 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -171.8576 180.0 -152.5356 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) -5.3213 0.0 28.3526 -DE/DX = 0.0 ! ! D5 D(2,1,9,6) -101.1058 -70.8804 -121.0735 -DE/DX = 0.0 ! ! D6 D(10,1,9,6) 102.8953 109.1196 119.3703 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0171 0.0 6.0514 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 166.656 180.0 -173.2536 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -166.6374 180.0 -174.8368 -DE/DX = 0.0 ! ! D10 D(7,2,3,8) 0.0358 0.0 5.8581 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 58.798 61.3174 39.4905 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 171.8953 180.0 158.856 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) -33.309 0.0 -81.1696 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 83.0142 89.1357 64.8521 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -107.7915 -118.6826 -141.2046 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) 5.3058 0.0 -21.8391 -DE/DX = 0.0 ! ! D17 D(8,3,4,12) 160.1015 180.0 98.1353 -DE/DX = 0.0 ! ! D18 D(8,3,4,14) -83.5754 -90.8643 -115.843 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -50.5904 -46.2365 -54.2296 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) -172.6901 -165.7549 -175.1252 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -175.5677 -171.0058 -174.5612 -DE/DX = 0.0 ! ! D22 D(11,4,5,13) 62.3326 69.4758 64.5431 -DE/DX = 0.0 ! ! D23 D(4,5,6,9) -25.1642 -32.1552 -4.2112 -DE/DX = 0.0 ! ! D24 D(4,5,6,15) -102.6551 -95.7125 -56.5034 -DE/DX = 0.0 ! ! D25 D(4,5,6,16) 103.8416 84.2875 -145.9882 -DE/DX = 0.0 ! ! D26 D(12,5,6,9) 0.0235 -0.8383 21.0371 -DE/DX = 0.0 ! ! D27 D(12,5,6,15) -77.4674 -64.3956 -31.2552 -DE/DX = 0.0 ! ! D28 D(12,5,6,16) 129.0294 115.6044 -120.7399 -DE/DX = 0.0 ! ! D29 D(13,5,6,9) 77.498 63.5573 116.0539 -DE/DX = 0.0 ! ! D30 D(13,5,6,15) 0.0071 0.0 63.7617 -DE/DX = 0.0 ! ! D31 D(13,5,6,16) -153.4961 180.0 -25.7231 -DE/DX = 0.0 ! ! D32 D(14,5,6,9) -128.9681 -116.4427 -124.0816 -DE/DX = 0.0 ! ! D33 D(14,5,6,15) 153.541 180.0 -176.3738 -DE/DX = 0.0 ! ! D34 D(14,5,6,16) 0.0378 0.0 94.1414 -DE/DX = 0.0 ! ! D35 D(5,6,9,1) 116.0262 113.5412 91.4349 -DE/DX = 0.0 ! ! D36 D(15,6,9,1) -125.3607 -128.5144 153.1558 -DE/DX = 0.0 ! ! D37 D(16,6,9,1) -14.5072 -12.69 -122.6815 -DE/DX = 0.0 ! ! D38 D(6,1,2,3) -58.7848 -60.2899 -32.6503 -DE/DX = 0.0 ! ! D39 D(6,1,2,7) 107.7515 119.7101 148.2379 -DE/DX = 0.0 ! ! D40 D(2,1,6,5) 50.5069 52.0893 13.2594 -DE/DX = 0.0 ! ! D41 D(2,1,6,15) 172.6072 171.0754 96.3013 -DE/DX = 0.0 ! ! D42 D(2,1,6,16) -72.1749 -65.3869 -171.7879 -DE/DX = 0.0 ! ! D43 D(9,1,6,5) -70.1434 -75.0259 -106.867 -DE/DX = 0.0 ! ! D44 D(9,1,6,15) 51.9569 43.9602 -23.8251 -DE/DX = 0.0 ! ! D45 D(9,1,6,16) 167.1749 167.4979 68.0857 -DE/DX = 0.0 ! ! D46 D(10,1,6,5) 175.4749 176.0124 133.3292 -DE/DX = 0.0 ! ! D47 D(10,1,6,15) -62.4247 -65.0015 -143.6289 -DE/DX = 0.0 ! ! D48 D(10,1,6,16) 52.7932 58.5363 -51.7181 -DE/DX = 0.0 ! ! D49 D(3,4,5,14) 72.0902 69.8415 65.003 -DE/DX = 0.0 ! ! D50 D(11,4,5,14) -52.8871 -54.9278 -55.3287 -DE/DX = 0.0 ! ! D51 D(12,4,5,6) 70.0533 79.5906 65.4675 -DE/DX = 0.0 ! ! D52 D(12,4,5,13) -52.0464 -39.9278 -55.4282 -DE/DX = 0.0 ! ! D53 D(12,4,5,14) -167.266 -164.3314 -175.3 -DE/DX = 0.0 ! ! D54 D(4,5,6,1) 0.0475 -3.6765 28.9604 -DE/DX = 0.0 ! ! D55 D(13,5,6,1) 102.7097 92.036 149.2255 -DE/DX = 0.0 ! ! D56 D(14,5,6,1) -103.7564 -87.964 -90.91 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105753 0.020599 0.100824 2 6 0 -0.023445 -0.186054 1.449017 3 6 0 1.087947 -0.216480 2.290624 4 6 0 2.357296 -0.041398 1.805842 5 6 0 2.205649 1.958396 0.877189 6 6 0 1.109382 1.987663 0.046293 7 1 0 -0.997830 -0.109486 1.895336 8 1 0 0.924815 -0.162712 3.351278 9 1 0 0.960467 -0.344661 -0.430844 10 1 0 -0.768632 0.170038 -0.505169 11 1 0 3.182200 0.060935 2.486386 12 1 0 2.624563 -0.389546 0.829131 13 1 0 3.189338 1.858850 0.458379 14 1 0 2.164445 2.437062 1.834159 15 1 0 1.244007 1.910660 -1.016207 16 1 0 0.215945 2.489593 0.356893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370045 0.000000 3 C 2.411666 1.394425 0.000000 4 C 2.824955 2.411675 1.370005 0.000000 5 C 2.960973 3.145554 2.824383 2.210106 0.000000 6 C 2.208979 2.824178 3.145748 2.961485 1.375880 7 H 2.110709 1.074472 2.125599 3.357010 3.946522 8 H 3.357069 2.125638 1.074472 2.110709 3.501536 9 H 1.070804 2.127703 2.727466 2.654404 2.926688 10 H 1.074295 2.121544 3.378275 3.893186 3.735704 11 H 3.893207 3.378357 2.121597 1.074281 2.672737 12 H 2.653875 2.727199 2.127698 1.070795 2.385504 13 H 3.607702 3.935095 3.475624 2.473640 1.073758 14 H 3.616899 3.437431 2.899740 2.486114 1.070799 15 H 2.472996 3.475626 3.934998 3.607479 2.124143 16 H 2.484682 2.899850 3.438391 3.618114 2.124099 6 7 8 9 10 6 C 0.000000 7 H 3.501048 0.000000 8 H 3.947291 2.412294 0.000000 9 H 2.385282 3.049812 3.786664 0.000000 10 H 2.671106 2.427569 4.225005 1.805609 0.000000 11 H 3.736698 4.225049 2.427724 3.689287 4.956851 12 H 2.925702 3.786418 3.049889 2.087766 3.688802 13 H 2.124294 4.844747 4.193286 3.257921 4.409766 14 H 2.124048 4.060620 3.255328 3.783885 4.383468 15 H 1.073759 4.193317 4.845171 2.347236 2.709546 16 H 1.070811 3.255037 4.062457 3.034442 2.663245 11 12 13 14 15 11 H 0.000000 12 H 1.805654 0.000000 13 H 2.710233 2.347704 0.000000 14 H 2.665934 3.035046 1.810388 0.000000 15 H 4.409788 3.256095 2.441599 3.041199 0.000000 16 H 4.385406 3.783370 3.041250 2.445756 1.810381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426051 1.412834 0.493817 2 6 0 1.293006 0.698633 -0.290611 3 6 0 1.294711 -0.695790 -0.290573 4 6 0 0.429798 -1.412118 0.494101 5 6 0 -1.529032 -0.689542 -0.230770 6 6 0 -1.530491 0.686337 -0.229874 7 1 0 1.827724 1.208171 -1.070957 8 1 0 1.831141 -1.204121 -1.070530 9 1 0 0.122416 1.044179 1.452212 10 1 0 0.353675 2.478659 0.380294 11 1 0 0.360362 -2.478187 0.381162 12 1 0 0.124361 -1.043586 1.451959 13 1 0 -2.035995 -1.223565 0.550744 14 1 0 -1.423090 -1.223733 -1.152739 15 1 0 -2.038562 1.218032 0.552510 16 1 0 -1.426295 1.222020 -1.151190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455768 3.6238326 2.3544406 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17188 -11.17141 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09751 -1.01491 -0.97891 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67579 -0.63968 -0.59518 Alpha occ. eigenvalues -- -0.56718 -0.56497 -0.51452 -0.50039 -0.48109 Alpha occ. eigenvalues -- -0.47758 -0.30293 -0.30086 Alpha virt. eigenvalues -- 0.14242 0.17296 0.26624 0.28091 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33555 0.35651 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43798 0.44673 0.49574 0.53394 Alpha virt. eigenvalues -- 0.60228 0.66368 0.83945 0.88186 0.92842 Alpha virt. eigenvalues -- 0.97469 1.00371 1.00718 1.02724 1.06611 Alpha virt. eigenvalues -- 1.08582 1.08641 1.10661 1.12706 1.18699 Alpha virt. eigenvalues -- 1.20799 1.30189 1.31990 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37292 1.38083 1.39953 1.42613 1.44078 Alpha virt. eigenvalues -- 1.47232 1.52607 1.57276 1.63115 1.67550 Alpha virt. eigenvalues -- 1.78626 1.88037 1.92904 2.21317 2.29881 Alpha virt. eigenvalues -- 2.77300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308102 0.464804 -0.101942 -0.029682 -0.016176 0.057154 2 C 0.464804 5.237709 0.426756 -0.101916 -0.023519 -0.028712 3 C -0.101942 0.426756 5.237700 0.464810 -0.028621 -0.023466 4 C -0.029682 -0.101916 0.464810 5.307768 0.057243 -0.016137 5 C -0.016176 -0.023519 -0.028621 0.057243 5.343367 0.439410 6 C 0.057154 -0.028712 -0.023466 -0.016137 0.439410 5.343764 7 H -0.038993 0.406091 -0.038931 0.002420 -0.000030 0.000679 8 H 0.002420 -0.038907 0.406079 -0.038980 0.000678 -0.000029 9 H 0.400316 -0.053639 0.000357 -0.000045 -0.004676 -0.018190 10 H 0.391027 -0.046107 0.003349 0.000194 0.000408 -0.005147 11 H 0.000194 0.003346 -0.046104 0.391041 -0.005115 0.000406 12 H -0.000047 0.000363 -0.053651 0.400329 -0.018150 -0.004679 13 H 0.001092 0.000116 0.000489 -0.010783 0.392417 -0.049504 14 H 0.000840 0.000716 -0.003418 -0.010008 0.396611 -0.046163 15 H -0.010805 0.000493 0.000116 0.001090 -0.049515 0.392404 16 H -0.010070 -0.003430 0.000715 0.000840 -0.046141 0.396630 7 8 9 10 11 12 1 C -0.038993 0.002420 0.400316 0.391027 0.000194 -0.000047 2 C 0.406091 -0.038907 -0.053639 -0.046107 0.003346 0.000363 3 C -0.038931 0.406079 0.000357 0.003349 -0.046104 -0.053651 4 C 0.002420 -0.038980 -0.000045 0.000194 0.391041 0.400329 5 C -0.000030 0.000678 -0.004676 0.000408 -0.005115 -0.018150 6 C 0.000679 -0.000029 -0.018190 -0.005147 0.000406 -0.004679 7 H 0.451197 -0.001634 0.001903 -0.002548 -0.000044 0.000042 8 H -0.001634 0.451131 0.000042 -0.000044 -0.002544 0.001902 9 H 0.001903 0.000042 0.464907 -0.024179 -0.000035 0.004266 10 H -0.002548 -0.000044 -0.024179 0.470341 -0.000001 -0.000035 11 H -0.000044 -0.002544 -0.000035 -0.000001 0.470302 -0.024169 12 H 0.000042 0.001902 0.004266 -0.000035 -0.024169 0.464878 13 H 0.000001 -0.000006 0.000160 -0.000009 -0.000034 -0.001613 14 H 0.000006 0.000067 0.000012 -0.000011 -0.000220 0.000589 15 H -0.000007 0.000001 -0.001617 -0.000035 -0.000009 0.000161 16 H 0.000067 0.000006 0.000590 -0.000224 -0.000011 0.000012 13 14 15 16 1 C 0.001092 0.000840 -0.010805 -0.010070 2 C 0.000116 0.000716 0.000493 -0.003430 3 C 0.000489 -0.003418 0.000116 0.000715 4 C -0.010783 -0.010008 0.001090 0.000840 5 C 0.392417 0.396611 -0.049515 -0.046141 6 C -0.049504 -0.046163 0.392404 0.396630 7 H 0.000001 0.000006 -0.000007 0.000067 8 H -0.000006 0.000067 0.000001 0.000006 9 H 0.000160 0.000012 -0.001617 0.000590 10 H -0.000009 -0.000011 -0.000035 -0.000224 11 H -0.000034 -0.000220 -0.000009 -0.000011 12 H -0.001613 0.000589 0.000161 0.000012 13 H 0.478585 -0.024573 -0.002416 0.002163 14 H -0.024573 0.461749 0.002166 -0.002518 15 H -0.002416 0.002166 0.478642 -0.024577 16 H 0.002163 -0.002518 -0.024577 0.461735 Mulliken atomic charges: 1 1 C -0.418233 2 C -0.244165 3 C -0.244240 4 C -0.418186 5 C -0.438191 6 C -0.438421 7 H 0.219779 8 H 0.219819 9 H 0.229828 10 H 0.213018 11 H 0.212996 12 H 0.229802 13 H 0.213915 14 H 0.224158 15 H 0.213908 16 H 0.224213 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024613 2 C -0.024386 3 C -0.024421 4 C 0.024612 5 C -0.000118 6 C -0.000300 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): = 597.2575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5721 Y= -0.0006 Z= 0.0646 Tot= 0.5758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4365 YY= -35.8799 ZZ= -37.4480 XY= -0.0092 XZ= -3.1302 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8484 YY= 2.7083 ZZ= 1.1401 XY= -0.0092 XZ= -3.1302 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5858 YYY= -0.0081 ZZZ= 0.4218 XYY= -1.5819 XXY= -0.0054 XXZ= -2.4993 XZZ= -1.1484 YZZ= 0.0008 YYZ= -1.1540 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2106 YYYY= -301.8618 ZZZZ= -99.5446 XXXY= -0.0420 XXXZ= -20.6072 YYYX= -0.0459 YYYZ= -0.0347 ZZZX= -4.3618 ZZZY= 0.0005 XXYY= -119.1905 XXZZ= -80.1973 YYZZ= -69.6672 XXYZ= -0.0083 YYXZ= -5.4924 ZZXY= -0.0013 N-N= 2.275522219895D+02 E-N=-9.934048160152D+02 KE= 2.311840531012D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,2,B6,1,A5,6,D4,0 H,3,B7,2,A6,1,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,5,B12,4,A11,3,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.3700446 B2=1.39442461 B3=1.37000462 B4=2.2101064 B5=1.37588011 B6=1.07447222 B7=1.07447191 B8=1.07080437 B9=1.07429461 B10=1.07428121 B11=1.07079461 B12=1.07375762 B13=1.07079915 B14=1.07375937 B15=1.07081062 A1=121.47019465 A2=121.47383377 A3=101.58056172 A4=109.12731427 A5=118.91607478 A6=118.27398431 A7=120.82476373 A8=119.95475284 A9=119.96432123 A10=120.82862198 A11=90.98233141 A12=91.81100541 A13=119.74537971 A14=119.97327759 D1=-0.01714887 D2=58.79800744 D3=-50.59041206 D4=107.75148962 D5=166.65602874 D6=33.40024286 D7=-171.85758859 D8=171.89533652 D9=-33.30898486 D10=-172.69009906 D11=72.09021477 D12=-102.65514462 D13=103.84164098 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\22-Feb-2009\0\\# o pt=(qst2,noeigen) freq hf/3-21g geom=connectivity\\Title Card Required \\0,1\C,0.105753291,0.0205987774,0.1008240736\C,-0.0234447698,-0.18605 40411,1.4490171938\C,1.087947323,-0.2164797857,2.2906239171\C,2.357295 6781,-0.0413984687,1.805841542\C,2.2056490735,1.9583960138,0.877188939 9\C,1.1093822945,1.9876631863,0.0462926455\H,-0.9978304531,-0.10948551 05,1.8953358575\H,0.9248146087,-0.1627122244,3.3512777986\H,0.96046736 24,-0.3446610095,-0.4308441865\H,-0.768631717,0.1700383356,-0.50516899 09\H,3.1821997523,0.0609353627,2.4863863035\H,2.6245629332,-0.38954598 05,0.8291314445\H,3.1893383386,1.858850477,0.4583792791\H,2.1644445771 ,2.4370624593,1.8341588681\H,1.2440068704,1.9106597266,-1.0162071805\H ,0.2159454882,2.4895928584,0.3568931374\\Version=EM64L-G03RevE.01\Stat e=1-A\HF=-231.6032084\RMSD=3.392e-09\RMSF=1.872e-05\Thermal=0.\Dipole= 0.0992362,0.1605266,-0.1252977\PG=C01 [X(C6H10)]\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 15 minutes 37.4 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 22 17:22:47 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=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=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.105753291,0.0205987774,0.1008240736 C,0,-0.0234447698,-0.1860540411,1.4490171938 C,0,1.087947323,-0.2164797857,2.2906239171 C,0,2.3572956781,-0.0413984687,1.805841542 C,0,2.2056490735,1.9583960138,0.8771889399 C,0,1.1093822945,1.9876631863,0.0462926455 H,0,-0.9978304531,-0.1094855105,1.8953358575 H,0,0.9248146087,-0.1627122244,3.3512777986 H,0,0.9604673624,-0.3446610095,-0.4308441865 H,0,-0.768631717,0.1700383356,-0.5051689909 H,0,3.1821997523,0.0609353627,2.4863863035 H,0,2.6245629332,-0.3895459805,0.8291314445 H,0,3.1893383386,1.858850477,0.4583792791 H,0,2.1644445771,2.4370624593,1.8341588681 H,0,1.2440068704,1.9106597266,-1.0162071805 H,0,0.2159454882,2.4895928584,0.3568931374 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0708 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0745 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0745 calculate D2E/DX2 analytically ! ! R8 R(4,5) 2.2101 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0708 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.4861 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3759 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.3855 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0738 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.3853 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.0738 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0708 calculate D2E/DX2 analytically ! ! R19 R(1,6) 2.209 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 120.8248 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 119.9548 calculate D2E/DX2 analytically ! ! A3 A(9,1,10) 114.6479 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4702 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.9161 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 118.2703 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4738 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.274 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 118.9195 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 101.5806 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.9643 calculate D2E/DX2 analytically ! ! A12 A(3,4,12) 120.8286 calculate D2E/DX2 analytically ! ! A13 A(3,4,14) 92.9521 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 103.4547 calculate D2E/DX2 analytically ! ! A15 A(11,4,12) 114.6543 calculate D2E/DX2 analytically ! ! A16 A(11,4,14) 87.5575 calculate D2E/DX2 analytically ! ! A17 A(12,4,14) 110.7248 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 109.1273 calculate D2E/DX2 analytically ! ! A19 A(4,5,13) 90.9823 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 98.5511 calculate D2E/DX2 analytically ! ! A21 A(6,5,13) 119.7599 calculate D2E/DX2 analytically ! ! A22 A(6,5,14) 119.9693 calculate D2E/DX2 analytically ! ! A23 A(12,5,13) 74.9309 calculate D2E/DX2 analytically ! ! A24 A(12,5,14) 117.6934 calculate D2E/DX2 analytically ! ! A25 A(13,5,14) 115.1679 calculate D2E/DX2 analytically ! ! A26 A(5,6,9) 98.6121 calculate D2E/DX2 analytically ! ! A27 A(5,6,15) 119.7454 calculate D2E/DX2 analytically ! ! A28 A(5,6,16) 119.9733 calculate D2E/DX2 analytically ! ! A29 A(9,6,15) 74.9163 calculate D2E/DX2 analytically ! ! A30 A(9,6,16) 117.6626 calculate D2E/DX2 analytically ! ! A31 A(15,6,16) 115.1661 calculate D2E/DX2 analytically ! ! A32 A(1,9,6) 67.479 calculate D2E/DX2 analytically ! ! A33 A(2,1,6) 101.6221 calculate D2E/DX2 analytically ! ! A34 A(6,1,9) 85.9194 calculate D2E/DX2 analytically ! ! A35 A(6,1,10) 103.4148 calculate D2E/DX2 analytically ! ! A36 A(5,4,12) 85.8741 calculate D2E/DX2 analytically ! ! A37 A(4,5,14) 91.811 calculate D2E/DX2 analytically ! ! A38 A(1,6,5) 109.157 calculate D2E/DX2 analytically ! ! A39 A(1,6,15) 91.0045 calculate D2E/DX2 analytically ! ! A40 A(1,6,16) 91.7858 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 33.4002 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -160.0635 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -171.8576 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,7) -5.3213 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,6) -101.1058 calculate D2E/DX2 analytically ! ! D6 D(10,1,9,6) 102.8953 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.0171 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 166.656 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -166.6374 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,8) 0.0358 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 58.798 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,11) 171.8953 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) -33.309 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 83.0142 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) -107.7915 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) 5.3058 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,12) 160.1015 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,14) -83.5754 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -50.5904 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,13) -172.6901 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -175.5677 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,13) 62.3326 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,9) -25.1642 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,15) -102.6551 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,16) 103.8416 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,9) 0.0235 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,15) -77.4674 calculate D2E/DX2 analytically ! ! D28 D(12,5,6,16) 129.0294 calculate D2E/DX2 analytically ! ! D29 D(13,5,6,9) 77.498 calculate D2E/DX2 analytically ! ! D30 D(13,5,6,15) 0.0071 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,16) -153.4961 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,9) -128.9681 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,15) 153.541 calculate D2E/DX2 analytically ! ! D34 D(14,5,6,16) 0.0378 calculate D2E/DX2 analytically ! ! D35 D(5,6,9,1) 116.0262 calculate D2E/DX2 analytically ! ! D36 D(15,6,9,1) -125.3607 calculate D2E/DX2 analytically ! ! D37 D(16,6,9,1) -14.5072 calculate D2E/DX2 analytically ! ! D38 D(6,1,2,3) -58.7848 calculate D2E/DX2 analytically ! ! D39 D(6,1,2,7) 107.7515 calculate D2E/DX2 analytically ! ! D40 D(2,1,6,5) 50.5069 calculate D2E/DX2 analytically ! ! D41 D(2,1,6,15) 172.6072 calculate D2E/DX2 analytically ! ! D42 D(2,1,6,16) -72.1749 calculate D2E/DX2 analytically ! ! D43 D(9,1,6,5) -70.1434 calculate D2E/DX2 analytically ! ! D44 D(9,1,6,15) 51.9569 calculate D2E/DX2 analytically ! ! D45 D(9,1,6,16) 167.1749 calculate D2E/DX2 analytically ! ! D46 D(10,1,6,5) 175.4749 calculate D2E/DX2 analytically ! ! D47 D(10,1,6,15) -62.4247 calculate D2E/DX2 analytically ! ! D48 D(10,1,6,16) 52.7932 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,14) 72.0902 calculate D2E/DX2 analytically ! ! D50 D(11,4,5,14) -52.8871 calculate D2E/DX2 analytically ! ! D51 D(12,4,5,6) 70.0533 calculate D2E/DX2 analytically ! ! D52 D(12,4,5,13) -52.0464 calculate D2E/DX2 analytically ! ! D53 D(12,4,5,14) -167.266 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,1) 0.0475 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,1) 102.7097 calculate D2E/DX2 analytically ! ! D56 D(14,5,6,1) -103.7564 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105753 0.020599 0.100824 2 6 0 -0.023445 -0.186054 1.449017 3 6 0 1.087947 -0.216480 2.290624 4 6 0 2.357296 -0.041398 1.805842 5 6 0 2.205649 1.958396 0.877189 6 6 0 1.109382 1.987663 0.046293 7 1 0 -0.997830 -0.109486 1.895336 8 1 0 0.924815 -0.162712 3.351278 9 1 0 0.960467 -0.344661 -0.430844 10 1 0 -0.768632 0.170038 -0.505169 11 1 0 3.182200 0.060935 2.486386 12 1 0 2.624563 -0.389546 0.829131 13 1 0 3.189338 1.858850 0.458379 14 1 0 2.164445 2.437062 1.834159 15 1 0 1.244007 1.910660 -1.016207 16 1 0 0.215945 2.489593 0.356893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370045 0.000000 3 C 2.411666 1.394425 0.000000 4 C 2.824955 2.411675 1.370005 0.000000 5 C 2.960973 3.145554 2.824383 2.210106 0.000000 6 C 2.208979 2.824178 3.145748 2.961485 1.375880 7 H 2.110709 1.074472 2.125599 3.357010 3.946522 8 H 3.357069 2.125638 1.074472 2.110709 3.501536 9 H 1.070804 2.127703 2.727466 2.654404 2.926688 10 H 1.074295 2.121544 3.378275 3.893186 3.735704 11 H 3.893207 3.378357 2.121597 1.074281 2.672737 12 H 2.653875 2.727199 2.127698 1.070795 2.385504 13 H 3.607702 3.935095 3.475624 2.473640 1.073758 14 H 3.616899 3.437431 2.899740 2.486114 1.070799 15 H 2.472996 3.475626 3.934998 3.607479 2.124143 16 H 2.484682 2.899850 3.438391 3.618114 2.124099 6 7 8 9 10 6 C 0.000000 7 H 3.501048 0.000000 8 H 3.947291 2.412294 0.000000 9 H 2.385282 3.049812 3.786664 0.000000 10 H 2.671106 2.427569 4.225005 1.805609 0.000000 11 H 3.736698 4.225049 2.427724 3.689287 4.956851 12 H 2.925702 3.786418 3.049889 2.087766 3.688802 13 H 2.124294 4.844747 4.193286 3.257921 4.409766 14 H 2.124048 4.060620 3.255328 3.783885 4.383468 15 H 1.073759 4.193317 4.845171 2.347236 2.709546 16 H 1.070811 3.255037 4.062457 3.034442 2.663245 11 12 13 14 15 11 H 0.000000 12 H 1.805654 0.000000 13 H 2.710233 2.347704 0.000000 14 H 2.665934 3.035046 1.810388 0.000000 15 H 4.409788 3.256095 2.441599 3.041199 0.000000 16 H 4.385406 3.783370 3.041250 2.445756 1.810381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426051 1.412834 0.493817 2 6 0 1.293006 0.698633 -0.290611 3 6 0 1.294711 -0.695790 -0.290573 4 6 0 0.429798 -1.412118 0.494101 5 6 0 -1.529032 -0.689542 -0.230770 6 6 0 -1.530491 0.686337 -0.229874 7 1 0 1.827724 1.208171 -1.070957 8 1 0 1.831141 -1.204121 -1.070530 9 1 0 0.122416 1.044179 1.452212 10 1 0 0.353675 2.478659 0.380294 11 1 0 0.360362 -2.478187 0.381162 12 1 0 0.124361 -1.043586 1.451959 13 1 0 -2.035995 -1.223565 0.550744 14 1 0 -1.423090 -1.223733 -1.152739 15 1 0 -2.038562 1.218032 0.552510 16 1 0 -1.426295 1.222020 -1.151190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455768 3.6238326 2.3544406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5522219895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.603208422 A.U. after 1 cycles Convg = 0.5529D-09 -V/T = 2.0018 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= 4652346. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.17D-15 Conv= 1.00D-12. Inverted reduced A of dimension 32 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= 4652682. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17188 -11.17141 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09751 -1.01491 -0.97891 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67579 -0.63968 -0.59518 Alpha occ. eigenvalues -- -0.56718 -0.56497 -0.51452 -0.50039 -0.48109 Alpha occ. eigenvalues -- -0.47758 -0.30293 -0.30086 Alpha virt. eigenvalues -- 0.14242 0.17296 0.26624 0.28091 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33555 0.35651 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43798 0.44673 0.49574 0.53394 Alpha virt. eigenvalues -- 0.60228 0.66368 0.83945 0.88186 0.92842 Alpha virt. eigenvalues -- 0.97469 1.00371 1.00718 1.02724 1.06611 Alpha virt. eigenvalues -- 1.08582 1.08641 1.10661 1.12706 1.18699 Alpha virt. eigenvalues -- 1.20799 1.30189 1.31990 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37292 1.38083 1.39953 1.42613 1.44078 Alpha virt. eigenvalues -- 1.47232 1.52607 1.57276 1.63115 1.67550 Alpha virt. eigenvalues -- 1.78626 1.88037 1.92904 2.21317 2.29881 Alpha virt. eigenvalues -- 2.77300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308102 0.464804 -0.101942 -0.029682 -0.016176 0.057154 2 C 0.464804 5.237709 0.426756 -0.101916 -0.023519 -0.028712 3 C -0.101942 0.426756 5.237700 0.464810 -0.028621 -0.023466 4 C -0.029682 -0.101916 0.464810 5.307768 0.057243 -0.016137 5 C -0.016176 -0.023519 -0.028621 0.057243 5.343367 0.439410 6 C 0.057154 -0.028712 -0.023466 -0.016137 0.439410 5.343764 7 H -0.038993 0.406091 -0.038931 0.002420 -0.000030 0.000679 8 H 0.002420 -0.038907 0.406079 -0.038980 0.000678 -0.000029 9 H 0.400316 -0.053639 0.000357 -0.000045 -0.004676 -0.018190 10 H 0.391027 -0.046107 0.003349 0.000194 0.000408 -0.005147 11 H 0.000194 0.003346 -0.046104 0.391041 -0.005115 0.000406 12 H -0.000047 0.000363 -0.053651 0.400329 -0.018150 -0.004679 13 H 0.001092 0.000116 0.000489 -0.010783 0.392417 -0.049504 14 H 0.000840 0.000716 -0.003418 -0.010008 0.396611 -0.046163 15 H -0.010805 0.000493 0.000116 0.001090 -0.049515 0.392404 16 H -0.010070 -0.003430 0.000715 0.000840 -0.046141 0.396630 7 8 9 10 11 12 1 C -0.038993 0.002420 0.400316 0.391027 0.000194 -0.000047 2 C 0.406091 -0.038907 -0.053639 -0.046107 0.003346 0.000363 3 C -0.038931 0.406079 0.000357 0.003349 -0.046104 -0.053651 4 C 0.002420 -0.038980 -0.000045 0.000194 0.391041 0.400329 5 C -0.000030 0.000678 -0.004676 0.000408 -0.005115 -0.018150 6 C 0.000679 -0.000029 -0.018190 -0.005147 0.000406 -0.004679 7 H 0.451197 -0.001634 0.001903 -0.002548 -0.000044 0.000042 8 H -0.001634 0.451131 0.000042 -0.000044 -0.002544 0.001902 9 H 0.001903 0.000042 0.464907 -0.024179 -0.000035 0.004266 10 H -0.002548 -0.000044 -0.024179 0.470341 -0.000001 -0.000035 11 H -0.000044 -0.002544 -0.000035 -0.000001 0.470302 -0.024169 12 H 0.000042 0.001902 0.004266 -0.000035 -0.024169 0.464878 13 H 0.000001 -0.000006 0.000160 -0.000009 -0.000034 -0.001613 14 H 0.000006 0.000067 0.000012 -0.000011 -0.000220 0.000589 15 H -0.000007 0.000001 -0.001617 -0.000035 -0.000009 0.000161 16 H 0.000067 0.000006 0.000590 -0.000224 -0.000011 0.000012 13 14 15 16 1 C 0.001092 0.000840 -0.010805 -0.010070 2 C 0.000116 0.000716 0.000493 -0.003430 3 C 0.000489 -0.003418 0.000116 0.000715 4 C -0.010783 -0.010008 0.001090 0.000840 5 C 0.392417 0.396611 -0.049515 -0.046141 6 C -0.049504 -0.046163 0.392404 0.396630 7 H 0.000001 0.000006 -0.000007 0.000067 8 H -0.000006 0.000067 0.000001 0.000006 9 H 0.000160 0.000012 -0.001617 0.000590 10 H -0.000009 -0.000011 -0.000035 -0.000224 11 H -0.000034 -0.000220 -0.000009 -0.000011 12 H -0.001613 0.000589 0.000161 0.000012 13 H 0.478585 -0.024573 -0.002416 0.002163 14 H -0.024573 0.461749 0.002166 -0.002518 15 H -0.002416 0.002166 0.478642 -0.024577 16 H 0.002163 -0.002518 -0.024577 0.461735 Mulliken atomic charges: 1 1 C -0.418233 2 C -0.244165 3 C -0.244240 4 C -0.418186 5 C -0.438191 6 C -0.438421 7 H 0.219779 8 H 0.219819 9 H 0.229828 10 H 0.213018 11 H 0.212996 12 H 0.229802 13 H 0.213915 14 H 0.224158 15 H 0.213908 16 H 0.224213 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024613 2 C -0.024386 3 C -0.024421 4 C 0.024612 5 C -0.000118 6 C -0.000300 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 0.066030 2 C -0.109491 3 C -0.108863 4 C 0.065535 5 C -0.047872 6 C -0.048167 7 H 0.029496 8 H 0.029479 9 H 0.012535 10 H 0.016399 11 H 0.016399 12 H 0.012570 13 H 0.023887 14 H 0.009057 15 H 0.023864 16 H 0.009142 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094964 2 C -0.079994 3 C -0.079384 4 C 0.094504 5 C -0.014927 6 C -0.015162 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): = 597.2575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5721 Y= -0.0006 Z= 0.0646 Tot= 0.5758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4365 YY= -35.8799 ZZ= -37.4480 XY= -0.0092 XZ= -3.1302 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8484 YY= 2.7083 ZZ= 1.1401 XY= -0.0092 XZ= -3.1302 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5858 YYY= -0.0081 ZZZ= 0.4218 XYY= -1.5819 XXY= -0.0054 XXZ= -2.4993 XZZ= -1.1484 YZZ= 0.0008 YYZ= -1.1540 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2106 YYYY= -301.8618 ZZZZ= -99.5446 XXXY= -0.0420 XXXZ= -20.6072 YYYX= -0.0459 YYYZ= -0.0347 ZZZX= -4.3618 ZZZY= 0.0005 XXYY= -119.1905 XXZZ= -80.1973 YYZZ= -69.6672 XXYZ= -0.0083 YYXZ= -5.4924 ZZXY= -0.0013 N-N= 2.275522219895D+02 E-N=-9.934048161710D+02 KE= 2.311840531584D+02 Exact polarizability: 65.869 -0.013 73.836 -7.840 -0.013 45.333 Approx polarizability: 63.464 -0.010 72.911 -9.108 -0.013 42.213 Full mass-weighted force constant matrix: Low frequencies --- -818.4442 -2.2171 -0.0006 -0.0006 0.0004 1.7715 Low frequencies --- 3.5893 166.5115 284.3597 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8813159 2.3455315 1.2185308 Diagonal vibrational hyperpolarizability: -62.9819301 0.0330990 4.2544281 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.4442 166.5114 284.3597 Red. masses -- 7.0072 2.0104 4.4031 Frc consts -- 2.7655 0.0328 0.2098 IR Inten -- 9.3088 0.6942 1.1445 Raman Activ -- 185.8549 0.1516 5.9168 Depolar (P) -- 0.4422 0.7500 0.7500 Depolar (U) -- 0.6132 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.08 -0.05 -0.04 0.06 0.24 0.15 0.09 2 6 -0.02 0.10 0.04 -0.01 0.02 0.05 0.12 0.05 0.06 3 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 -0.12 0.05 -0.06 4 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 -0.24 0.15 -0.09 5 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 0.06 -0.19 0.07 6 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 -0.06 -0.19 -0.07 7 1 -0.12 0.00 -0.09 0.00 0.09 0.10 0.23 0.02 0.11 8 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 0.02 -0.12 9 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 0.06 0.12 0.02 10 1 0.11 0.06 0.02 -0.05 -0.03 0.14 0.35 0.16 0.11 11 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 -0.35 0.16 -0.11 12 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 -0.06 0.12 -0.02 13 1 0.20 -0.04 0.09 -0.04 0.27 0.36 0.03 -0.13 0.11 14 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 -0.04 -0.26 0.09 15 1 0.20 0.04 0.09 0.04 0.27 -0.36 -0.03 -0.13 -0.11 16 1 0.20 0.02 0.05 0.21 -0.23 -0.30 0.04 -0.26 -0.09 4 5 6 A A A Frequencies -- 324.4634 426.9261 476.3683 Red. masses -- 2.7562 2.5597 2.6373 Frc consts -- 0.1710 0.2749 0.3526 IR Inten -- 0.5656 0.2496 2.9963 Raman Activ -- 10.2525 8.2719 7.0980 Depolar (P) -- 0.6208 0.7173 0.7500 Depolar (U) -- 0.7660 0.8354 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 -0.04 -0.03 -0.03 2 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 -0.05 0.07 3 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 -0.05 -0.07 4 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 0.04 -0.03 0.03 5 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 0.08 0.06 6 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 0.08 -0.06 7 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 0.21 -0.02 0.21 8 1 0.37 0.03 0.22 -0.16 0.12 -0.07 -0.21 -0.02 -0.21 9 1 -0.14 0.14 -0.15 0.00 0.47 0.06 -0.30 -0.06 -0.13 10 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 0.14 -0.01 0.05 11 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 -0.14 -0.01 -0.05 12 1 -0.13 -0.14 -0.15 0.00 -0.47 0.06 0.30 -0.05 0.13 13 1 0.00 0.00 0.15 0.05 0.01 -0.01 0.29 0.01 0.05 14 1 -0.27 0.00 0.05 0.09 0.01 0.01 0.33 0.07 0.09 15 1 0.00 0.00 0.15 0.05 -0.01 -0.01 -0.29 0.01 -0.05 16 1 -0.26 0.00 0.05 0.09 -0.01 0.01 -0.33 0.06 -0.09 7 8 9 A A A Frequencies -- 567.5202 668.8615 730.7053 Red. masses -- 2.6455 2.0083 1.1031 Frc consts -- 0.5020 0.5294 0.3470 IR Inten -- 0.5551 0.2297 4.0853 Raman Activ -- 6.5018 1.1966 15.1125 Depolar (P) -- 0.7500 0.7500 0.6007 Depolar (U) -- 0.8571 0.8571 0.7506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.09 -0.02 0.07 0.07 0.00 0.00 0.01 2 6 0.13 0.00 0.14 -0.11 -0.11 0.10 -0.02 0.00 0.02 3 6 -0.13 0.00 -0.14 0.11 -0.11 -0.10 -0.02 0.00 0.02 4 6 0.09 0.02 0.09 0.02 0.07 -0.07 0.00 0.00 0.01 5 6 -0.12 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 6 6 0.12 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 7 1 0.37 0.05 0.34 -0.24 -0.02 0.07 -0.04 0.00 0.01 8 1 -0.37 0.05 -0.34 0.24 -0.02 -0.07 -0.04 0.00 0.01 9 1 -0.28 0.14 -0.10 -0.06 0.47 0.22 -0.05 -0.05 -0.02 10 1 0.01 0.03 -0.15 0.11 0.04 -0.33 0.00 0.00 0.06 11 1 -0.01 0.03 0.15 -0.11 0.04 0.33 0.00 0.00 0.06 12 1 0.28 0.14 0.10 0.06 0.47 -0.22 -0.05 0.05 -0.02 13 1 -0.14 -0.05 -0.08 0.03 0.01 0.03 0.45 0.09 0.27 14 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 -0.09 -0.05 15 1 0.14 -0.05 0.08 -0.03 0.01 -0.03 0.45 -0.09 0.27 16 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 0.09 -0.05 10 11 12 A A A Frequencies -- 789.5513 867.8849 896.4267 Red. masses -- 1.2067 1.2976 1.4424 Frc consts -- 0.4432 0.5759 0.6829 IR Inten -- 45.8320 0.7330 1.1238 Raman Activ -- 9.6617 107.6880 4.5587 Depolar (P) -- 0.6663 0.2147 0.7499 Depolar (U) -- 0.7998 0.3534 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.02 0.02 0.05 0.02 -0.04 0.02 2 6 -0.06 -0.01 -0.04 0.04 -0.04 -0.01 0.11 0.03 0.05 3 6 -0.06 0.01 -0.04 0.04 0.04 -0.01 -0.11 0.03 -0.05 4 6 0.01 -0.05 0.00 0.02 -0.02 0.05 -0.02 -0.04 -0.02 5 6 0.01 -0.01 0.01 -0.05 -0.06 -0.04 0.04 0.02 0.01 6 6 0.01 0.01 0.01 -0.05 0.06 -0.04 -0.04 0.02 -0.01 7 1 0.37 0.04 0.29 -0.04 -0.04 -0.07 -0.09 -0.01 -0.12 8 1 0.37 -0.04 0.29 -0.04 0.04 -0.07 0.09 -0.01 0.12 9 1 -0.14 -0.09 -0.11 0.32 0.17 0.21 0.29 0.13 0.18 10 1 0.36 0.11 0.29 0.24 0.04 0.04 -0.44 -0.11 -0.32 11 1 0.36 -0.11 0.29 0.24 -0.04 0.04 0.44 -0.11 0.32 12 1 -0.14 0.09 -0.11 0.32 -0.17 0.21 -0.29 0.12 -0.18 13 1 -0.06 0.01 -0.02 -0.27 0.09 -0.07 0.11 0.02 0.05 14 1 -0.02 0.00 0.00 -0.38 -0.06 -0.09 -0.01 -0.02 0.03 15 1 -0.06 -0.01 -0.02 -0.27 -0.09 -0.07 -0.11 0.02 -0.05 16 1 -0.02 0.00 0.00 -0.38 0.06 -0.09 0.00 -0.02 -0.03 13 14 15 A A A Frequencies -- 966.5914 1045.2736 1090.3457 Red. masses -- 1.0262 1.7379 1.2145 Frc consts -- 0.5649 1.1188 0.8507 IR Inten -- 0.4574 16.8543 18.7627 Raman Activ -- 7.3582 11.3071 6.5097 Depolar (P) -- 0.6255 0.0496 0.1016 Depolar (U) -- 0.7696 0.0945 0.1845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 2 6 0.00 -0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 3 6 0.00 0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 4 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 5 6 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 0.00 0.02 6 6 -0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.02 7 1 -0.02 -0.01 -0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 8 1 -0.02 0.01 -0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 9 1 0.04 0.01 0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 10 1 0.06 0.01 0.02 -0.33 0.15 0.42 0.38 0.03 0.18 11 1 0.06 -0.01 0.02 -0.33 -0.15 0.42 0.39 -0.03 0.18 12 1 0.04 -0.01 0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 13 1 0.18 -0.43 -0.15 -0.10 0.01 -0.05 -0.08 0.03 -0.02 14 1 -0.10 0.42 -0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 15 1 0.18 0.43 -0.15 -0.10 -0.01 -0.05 -0.07 -0.03 -0.02 16 1 -0.09 -0.42 -0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 1098.0850 1115.9063 1145.9488 Red. masses -- 1.1651 1.1511 1.2012 Frc consts -- 0.8277 0.8446 0.9294 IR Inten -- 16.0252 0.6060 12.5242 Raman Activ -- 1.8858 0.4080 0.8704 Depolar (P) -- 0.7500 0.7492 0.7500 Depolar (U) -- 0.8571 0.8566 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.01 0.00 0.00 0.01 -0.02 0.02 2 6 0.02 0.00 0.00 -0.03 0.00 -0.04 -0.06 0.00 -0.06 3 6 -0.02 0.00 0.00 0.03 0.00 0.04 0.06 0.00 0.06 4 6 0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.02 5 6 -0.05 0.01 -0.04 0.04 0.00 -0.05 -0.02 0.01 0.02 6 6 0.05 0.01 0.04 -0.04 0.00 0.05 0.02 0.01 -0.02 7 1 0.02 -0.04 -0.02 0.20 0.02 0.14 0.43 0.09 0.34 8 1 -0.03 -0.04 0.02 -0.20 0.02 -0.14 -0.43 0.09 -0.34 9 1 0.30 0.07 0.13 -0.06 0.00 -0.02 0.20 0.09 0.13 10 1 0.27 0.04 0.16 -0.09 -0.02 -0.08 -0.12 -0.04 -0.14 11 1 -0.26 0.04 -0.16 0.09 -0.02 0.08 0.12 -0.04 0.14 12 1 -0.30 0.07 -0.14 0.06 0.00 0.02 -0.20 0.09 -0.13 13 1 0.44 -0.08 0.21 0.28 0.07 0.16 -0.08 -0.03 -0.04 14 1 0.13 -0.11 0.06 -0.54 0.00 -0.12 0.25 -0.01 0.07 15 1 -0.44 -0.08 -0.21 -0.28 0.07 -0.16 0.08 -0.02 0.04 16 1 -0.13 -0.11 -0.06 0.54 0.00 0.12 -0.25 -0.01 -0.07 19 20 21 A A A Frequencies -- 1176.2405 1176.6945 1213.3714 Red. masses -- 1.2792 1.2102 1.4726 Frc consts -- 1.0427 0.9873 1.2774 IR Inten -- 14.0487 45.8128 1.0102 Raman Activ -- 0.8855 1.1765 12.8692 Depolar (P) -- 0.6683 0.5660 0.1320 Depolar (U) -- 0.8012 0.7229 0.2332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.07 0.00 0.06 -0.07 0.01 0.04 2 6 0.01 0.02 0.00 0.00 0.01 -0.03 0.07 0.08 -0.05 3 6 -0.01 0.01 -0.03 0.01 -0.02 -0.01 0.07 -0.08 -0.05 4 6 0.08 -0.02 0.05 0.01 0.02 0.02 -0.07 -0.01 0.04 5 6 0.09 -0.01 0.04 0.01 0.02 0.01 -0.02 -0.01 -0.01 6 6 -0.04 -0.02 -0.01 0.08 0.00 0.03 -0.02 0.01 -0.01 7 1 0.00 0.10 0.04 -0.06 0.11 0.00 -0.17 0.46 0.02 8 1 -0.05 -0.04 -0.02 -0.03 -0.14 0.03 -0.17 -0.46 0.02 9 1 0.13 0.09 0.08 -0.56 -0.02 -0.17 -0.17 0.26 0.11 10 1 0.17 0.00 0.00 -0.25 -0.05 -0.20 0.28 0.04 -0.01 11 1 -0.31 0.04 -0.17 0.01 0.03 -0.11 0.28 -0.04 -0.01 12 1 -0.55 0.06 -0.19 -0.20 -0.06 -0.02 -0.17 -0.26 0.11 13 1 -0.41 0.14 -0.17 -0.10 0.04 -0.04 0.14 -0.06 0.06 14 1 -0.38 0.13 -0.11 -0.15 0.09 -0.05 0.12 -0.06 0.04 15 1 0.14 0.04 0.06 -0.39 -0.14 -0.16 0.14 0.06 0.06 16 1 0.07 -0.01 0.01 -0.39 -0.16 -0.12 0.13 0.06 0.05 22 23 24 A A A Frequencies -- 1230.9428 1349.8702 1387.0724 Red. masses -- 1.5183 1.8532 1.5035 Frc consts -- 1.3554 1.9896 1.7043 IR Inten -- 0.4101 0.6859 0.0017 Raman Activ -- 5.5537 41.4031 1.6414 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2617 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 -0.01 -0.02 -0.02 -0.05 -0.05 -0.01 0.06 2 6 0.01 0.08 -0.03 -0.02 0.05 0.03 0.04 0.01 -0.06 3 6 -0.01 0.08 0.03 -0.02 -0.05 0.03 -0.04 0.01 0.06 4 6 -0.04 -0.12 0.01 -0.02 0.02 -0.05 0.05 -0.01 -0.06 5 6 -0.01 0.00 -0.01 0.02 0.18 0.00 -0.03 0.00 0.10 6 6 0.01 0.00 0.01 0.02 -0.18 0.00 0.03 0.00 -0.10 7 1 -0.15 0.34 0.03 -0.06 0.20 0.11 0.15 -0.24 -0.16 8 1 0.15 0.34 -0.03 -0.06 -0.20 0.11 -0.15 -0.24 0.16 9 1 -0.21 0.18 0.01 0.32 -0.01 0.07 -0.17 0.21 0.11 10 1 0.39 -0.12 -0.31 0.15 0.00 0.03 0.06 0.00 0.02 11 1 -0.39 -0.13 0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 12 1 0.21 0.18 -0.01 0.32 0.01 0.07 0.17 0.21 -0.11 13 1 0.04 -0.01 0.02 -0.11 0.35 0.02 0.08 -0.34 -0.07 14 1 0.02 -0.01 0.00 -0.05 0.36 -0.09 -0.10 0.36 -0.12 15 1 -0.04 -0.01 -0.02 -0.11 -0.35 0.02 -0.08 -0.34 0.07 16 1 -0.02 -0.01 0.00 -0.05 -0.36 -0.09 0.10 0.36 0.13 25 26 27 A A A Frequencies -- 1401.4079 1438.6651 1597.4785 Red. masses -- 1.4777 1.5598 1.2300 Frc consts -- 1.7098 1.9021 1.8494 IR Inten -- 0.0234 0.4896 2.9584 Raman Activ -- 4.8334 5.4935 5.3703 Depolar (P) -- 0.7500 0.3047 0.7500 Depolar (U) -- 0.8571 0.4671 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.07 0.06 -0.01 -0.07 -0.01 0.00 0.02 2 6 -0.04 -0.01 0.07 -0.06 0.04 0.07 -0.05 0.06 0.06 3 6 0.04 -0.01 -0.07 -0.06 -0.04 0.07 0.05 0.06 -0.06 4 6 -0.05 0.01 0.07 0.06 0.01 -0.07 0.01 0.00 -0.02 5 6 -0.03 0.00 0.08 0.01 -0.09 0.00 0.00 0.00 0.00 6 6 0.03 0.00 -0.08 0.01 0.09 0.01 0.00 0.00 0.00 7 1 -0.16 0.27 0.17 -0.21 0.44 0.23 0.13 -0.37 -0.10 8 1 0.16 0.27 -0.17 -0.21 -0.44 0.23 -0.13 -0.37 0.10 9 1 0.21 -0.21 -0.11 0.22 -0.21 -0.11 0.10 -0.34 -0.09 10 1 -0.06 0.00 -0.01 -0.02 -0.03 -0.08 0.20 -0.04 -0.38 11 1 0.06 0.00 0.01 -0.02 0.03 -0.08 -0.20 -0.04 0.38 12 1 -0.21 -0.21 0.11 0.22 0.21 -0.11 -0.10 -0.34 0.09 13 1 0.17 -0.33 -0.03 -0.07 -0.15 -0.08 0.01 0.00 0.01 14 1 -0.08 0.30 -0.10 -0.09 -0.16 0.02 0.01 0.01 0.00 15 1 -0.17 -0.33 0.03 -0.07 0.15 -0.08 -0.01 0.00 -0.01 16 1 0.08 0.30 0.10 -0.09 0.16 0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1633.1351 1634.1735 1690.4638 Red. masses -- 1.1065 1.8249 1.2488 Frc consts -- 1.7388 2.8714 2.1026 IR Inten -- 2.7763 7.5411 3.7041 Raman Activ -- 4.4698 11.7846 12.2574 Depolar (P) -- 0.7500 0.4575 0.5179 Depolar (U) -- 0.8571 0.6278 0.6824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.02 0.02 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.03 0.18 0.02 -0.01 0.01 0.01 3 6 0.00 0.00 0.00 -0.03 -0.18 0.02 -0.01 -0.01 0.01 4 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.02 0.04 -0.04 5 6 0.01 0.07 0.00 0.02 0.01 0.01 0.02 0.08 0.01 6 6 -0.01 0.07 0.00 0.02 -0.01 0.01 0.02 -0.08 0.01 7 1 0.00 -0.01 0.00 0.20 -0.31 -0.16 0.01 -0.02 0.01 8 1 -0.01 -0.01 0.00 0.20 0.31 -0.16 0.01 0.02 0.01 9 1 -0.01 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 0.09 10 1 0.00 0.00 0.00 0.26 -0.06 -0.33 -0.13 0.00 0.31 11 1 -0.01 0.00 0.00 0.26 0.06 -0.33 -0.13 0.00 0.31 12 1 0.00 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 0.09 13 1 -0.01 -0.38 -0.30 -0.05 -0.15 -0.14 -0.02 -0.25 -0.25 14 1 -0.19 -0.40 0.24 -0.13 -0.15 0.08 -0.17 -0.26 0.18 15 1 0.01 -0.39 0.31 -0.05 0.15 -0.14 -0.02 0.25 -0.25 16 1 0.19 -0.40 -0.24 -0.13 0.15 0.07 -0.17 0.26 0.18 31 32 33 A A A Frequencies -- 1724.8134 1736.3258 3315.6317 Red. masses -- 1.8404 2.0129 1.0595 Frc consts -- 3.2258 3.5755 6.8622 IR Inten -- 2.7474 2.7294 1.9087 Raman Activ -- 16.6249 9.1966 7.4649 Depolar (P) -- 0.7300 0.7500 0.7500 Depolar (U) -- 0.8440 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.05 -0.08 0.08 0.09 0.01 -0.02 -0.01 2 6 0.04 -0.11 -0.03 0.09 -0.09 -0.09 0.01 0.01 -0.02 3 6 0.04 0.11 -0.03 -0.09 -0.09 0.09 -0.01 0.01 0.02 4 6 -0.05 -0.07 0.05 0.08 0.09 -0.09 -0.01 -0.02 0.01 5 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 6 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 7 1 -0.08 0.12 0.04 -0.10 0.36 0.05 -0.15 -0.14 0.21 8 1 -0.07 -0.12 0.04 0.10 0.36 -0.06 0.15 -0.14 -0.21 9 1 0.07 -0.38 -0.09 0.07 -0.39 -0.04 -0.05 -0.07 0.16 10 1 0.10 0.05 -0.26 0.16 0.07 -0.34 -0.02 0.30 -0.04 11 1 0.10 -0.05 -0.26 -0.16 0.07 0.34 0.02 0.29 0.04 12 1 0.07 0.38 -0.09 -0.07 -0.39 0.05 0.05 -0.07 -0.16 13 1 0.04 -0.22 -0.22 -0.02 0.00 -0.01 -0.21 -0.22 0.34 14 1 -0.11 -0.23 0.19 -0.01 0.00 0.00 0.04 -0.14 -0.25 15 1 0.04 0.22 -0.21 0.02 0.00 0.01 0.21 -0.22 -0.34 16 1 -0.11 0.23 0.19 0.01 0.00 0.00 -0.04 -0.14 0.25 34 35 36 A A A Frequencies -- 3319.2463 3323.5421 3331.7004 Red. masses -- 1.0707 1.0626 1.0704 Frc consts -- 6.9500 6.9155 7.0007 IR Inten -- 0.8262 11.1027 32.0717 Raman Activ -- 73.4539 76.9429 8.0323 Depolar (P) -- 0.7500 0.5742 0.7497 Depolar (U) -- 0.8571 0.7295 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 2 6 0.02 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 0.02 3 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 4 6 0.00 -0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 5 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.26 -0.24 0.38 -0.13 -0.12 0.18 0.18 0.17 -0.26 8 1 0.26 -0.24 -0.37 -0.13 0.13 0.19 -0.18 0.17 0.26 9 1 -0.02 -0.02 0.05 -0.10 -0.13 0.29 -0.11 -0.13 0.31 10 1 -0.01 0.21 -0.03 -0.04 0.54 -0.07 -0.03 0.45 -0.06 11 1 0.01 0.21 0.03 -0.04 -0.54 -0.07 0.03 0.46 0.06 12 1 0.02 -0.02 -0.04 -0.10 0.13 0.29 0.11 -0.13 -0.31 13 1 0.16 0.17 -0.27 0.07 0.07 -0.11 0.06 0.07 -0.10 14 1 -0.03 0.11 0.20 -0.01 0.05 0.08 -0.01 0.05 0.09 15 1 -0.16 0.17 0.27 0.06 -0.07 -0.11 -0.07 0.07 0.11 16 1 0.03 0.11 -0.20 -0.01 -0.05 0.08 0.01 0.05 -0.10 37 38 39 A A A Frequencies -- 3334.7849 3348.0720 3395.4813 Red. masses -- 1.0654 1.0901 1.1116 Frc consts -- 6.9805 7.1996 7.5507 IR Inten -- 12.9248 14.2363 0.4632 Raman Activ -- 127.8974 227.4713 57.8005 Depolar (P) -- 0.0864 0.1187 0.7500 Depolar (U) -- 0.1591 0.2122 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 2 6 -0.01 0.00 0.01 0.03 0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 5 6 -0.02 -0.05 0.01 0.00 0.00 0.00 -0.02 0.01 0.06 6 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.02 0.01 -0.06 7 1 0.06 0.06 -0.09 -0.31 -0.30 0.46 0.02 0.02 -0.02 8 1 0.06 -0.06 -0.09 -0.32 0.30 0.46 -0.02 0.02 0.02 9 1 0.01 0.02 -0.04 0.07 0.09 -0.21 0.06 0.07 -0.17 10 1 0.01 -0.13 0.01 0.01 -0.19 0.02 -0.01 0.14 -0.01 11 1 0.01 0.13 0.02 0.01 0.19 0.02 0.01 0.14 0.01 12 1 0.01 -0.02 -0.04 0.07 -0.09 -0.21 -0.06 0.06 0.16 13 1 0.26 0.27 -0.41 0.02 0.03 -0.04 0.16 0.17 -0.25 14 1 -0.05 0.19 0.34 0.00 0.02 0.04 0.06 -0.29 -0.49 15 1 0.26 -0.27 -0.41 0.02 -0.02 -0.04 -0.16 0.17 0.25 16 1 -0.05 -0.19 0.34 0.00 -0.02 0.04 -0.06 -0.29 0.49 40 41 42 A A A Frequencies -- 3408.2365 3408.8870 3425.4737 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6121 7.6128 7.7083 IR Inten -- 12.8380 4.8492 20.2487 Raman Activ -- 14.8525 80.4124 37.8117 Depolar (P) -- 0.7484 0.7154 0.6936 Depolar (U) -- 0.8561 0.8341 0.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.05 -0.01 -0.04 0.04 0.00 -0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.04 0.04 -0.01 0.05 0.05 0.00 0.01 0.01 5 6 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.02 0.01 0.06 6 6 0.01 0.00 -0.02 0.00 0.00 -0.02 -0.02 -0.01 0.06 7 1 -0.04 -0.04 0.06 0.05 0.04 -0.07 0.01 0.01 -0.01 8 1 0.03 -0.03 -0.05 0.06 -0.05 -0.08 0.01 -0.01 -0.01 9 1 -0.18 -0.21 0.53 0.15 0.18 -0.45 0.04 0.05 -0.12 10 1 0.03 -0.39 0.04 -0.03 0.34 -0.03 -0.01 0.08 -0.01 11 1 -0.03 -0.32 -0.03 -0.03 -0.40 -0.04 -0.01 -0.08 -0.01 12 1 0.15 -0.17 -0.44 0.19 -0.21 -0.54 0.04 -0.05 -0.12 13 1 0.07 0.08 -0.11 -0.03 -0.03 0.04 0.18 0.20 -0.28 14 1 0.02 -0.10 -0.17 -0.02 0.07 0.11 0.06 -0.29 -0.48 15 1 -0.06 0.07 0.10 -0.04 0.04 0.06 0.18 -0.20 -0.28 16 1 -0.02 -0.09 0.15 -0.02 -0.08 0.13 0.06 0.29 -0.48 ------------------- - 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 -- 405.96334 498.02002 766.52653 X 0.99975 -0.00032 -0.02223 Y 0.00032 1.00000 -0.00003 Z 0.02223 0.00003 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17392 0.11300 Rotational constants (GHZ): 4.44558 3.62383 2.35444 1 imaginary frequencies ignored. Zero-point vibrational energy 398735.9 (Joules/Mol) 95.30017 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.57 409.13 466.83 614.25 685.39 (Kelvin) 816.53 962.34 1051.32 1135.99 1248.69 1289.76 1390.71 1503.91 1568.76 1579.90 1605.54 1648.76 1692.35 1693.00 1745.77 1771.05 1942.16 1995.69 2016.31 2069.92 2298.41 2349.71 2351.21 2432.20 2481.62 2498.18 4770.45 4775.65 4781.83 4793.57 4798.01 4817.12 4885.33 4903.69 4904.62 4928.49 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157559 Thermal correction to Enthalpy= 0.158503 Thermal correction to Gibbs Free Energy= 0.122930 Sum of electronic and zero-point Energies= -231.451338 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444706 Sum of electronic and thermal Free Energies= -231.480278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.870 21.703 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.741 9.199 Vibration 1 0.624 1.884 2.475 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285916D-56 -56.543761 -130.196822 Total V=0 0.204960D+14 13.311669 30.651251 Vib (Bot) 0.694168D-69 -69.158535 -159.243413 Vib (Bot) 1 0.121165D+01 0.083376 0.191981 Vib (Bot) 2 0.674557D+00 -0.170981 -0.393699 Vib (Bot) 3 0.577811D+00 -0.238214 -0.548509 Vib (Bot) 4 0.409101D+00 -0.388170 -0.893794 Vib (Bot) 5 0.352178D+00 -0.453237 -1.043617 Vib (Bot) 6 0.271853D+00 -0.565666 -1.302493 Vib (V=0) 0.497617D+01 0.696895 1.604661 Vib (V=0) 1 0.181076D+01 0.257861 0.593746 Vib (V=0) 2 0.133966D+01 0.126994 0.292415 Vib (V=0) 3 0.126411D+01 0.101785 0.234369 Vib (V=0) 4 0.114604D+01 0.059199 0.136310 Vib (V=0) 5 0.111158D+01 0.045941 0.105782 Vib (V=0) 6 0.106913D+01 0.029029 0.066841 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140921D+06 5.148977 11.855957 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020250 -0.000024746 -0.000008171 2 6 -0.000001458 0.000054721 0.000007398 3 6 0.000012231 -0.000050478 -0.000006563 4 6 -0.000017009 0.000057484 -0.000015715 5 6 0.000021116 -0.000015144 0.000006325 6 6 0.000007993 0.000012144 -0.000021954 7 1 -0.000002381 -0.000007644 -0.000006354 8 1 0.000007743 0.000009006 -0.000002771 9 1 -0.000001867 0.000002740 0.000015000 10 1 0.000001648 -0.000005584 -0.000004804 11 1 0.000003048 0.000015878 0.000001505 12 1 -0.000005442 -0.000018761 0.000020779 13 1 -0.000003758 0.000008493 -0.000005301 14 1 0.000006805 -0.000037026 0.000023141 15 1 -0.000004341 0.000020318 -0.000007769 16 1 -0.000004079 -0.000021400 0.000005253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057484 RMS 0.000018717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026157 RMS 0.000006548 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 --- -0.05397 0.00175 0.00984 0.01107 0.01414 Eigenvalues --- 0.01535 0.01707 0.01868 0.01935 0.02215 Eigenvalues --- 0.02509 0.02533 0.02936 0.02996 0.03282 Eigenvalues --- 0.04063 0.05047 0.05158 0.05584 0.06088 Eigenvalues --- 0.06294 0.06591 0.06985 0.07997 0.12082 Eigenvalues --- 0.14474 0.14725 0.19109 0.31866 0.33536 Eigenvalues --- 0.35598 0.37101 0.39324 0.39360 0.39561 Eigenvalues --- 0.39690 0.39721 0.39842 0.40555 0.49555 Eigenvalues --- 0.49921 0.554401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11076 -0.00711 -0.00078 0.12550 0.00038 R6 R7 R8 R9 R10 1 -0.11077 0.00040 0.43948 -0.00114 -0.00818 R11 R12 R13 R14 R15 1 0.19697 -0.13668 0.13148 -0.00116 -0.00847 R16 R17 R18 R19 A1 1 0.17175 -0.00130 -0.00117 0.50586 0.03438 A2 A3 A4 A5 A6 1 0.01739 0.01603 0.02862 0.00069 -0.02585 A7 A8 A9 A10 A11 1 0.02478 -0.02517 0.00450 -0.00808 0.02750 A12 A13 A14 A15 A16 1 0.02346 0.00819 -0.02097 0.01700 -0.00763 A17 A18 A19 A20 A21 1 -0.15898 0.00844 -0.06706 0.02755 0.04050 A22 A23 A24 A25 A26 1 0.03322 -0.05290 -0.13108 -0.00251 0.00069 A27 A28 A29 A30 A31 1 0.03768 0.02365 -0.04606 -0.08510 -0.00035 A32 A33 A34 A35 A36 1 0.17479 -0.01656 -0.14864 0.00066 -0.13817 A37 A38 A39 A40 D1 1 -0.10891 -0.01998 -0.06248 -0.05866 -0.17289 D2 D3 D4 D5 D6 1 -0.15938 0.00850 0.02200 0.10607 -0.06630 D7 D8 D9 D10 D11 1 -0.00811 0.01250 -0.02493 -0.00431 0.00900 D12 D13 D14 D15 D16 1 -0.01001 0.17250 -0.00701 -0.00793 -0.02693 D17 D18 D19 D20 D21 1 0.15557 -0.02394 0.02923 0.01146 0.01098 D22 D23 D24 D25 D26 1 -0.00679 0.00944 0.06106 -0.08755 -0.00450 D27 D28 D29 D30 D31 1 0.04712 -0.10149 -0.04914 0.00248 -0.14614 D32 D33 D34 D35 D36 1 0.12410 0.17572 0.02710 -0.02783 0.00988 D37 D38 D39 D40 D41 1 -0.00407 0.00566 0.01916 -0.01289 -0.00308 D42 D43 D44 D45 D46 1 -0.00810 -0.01812 -0.00830 -0.01332 -0.00051 D47 D48 D49 D50 D51 1 0.00930 0.00428 0.02054 0.00229 0.02588 D52 D53 D54 D55 D56 1 0.00812 0.01720 -0.01201 -0.07060 0.10264 Angle between quadratic step and forces= 49.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049890 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58901 0.00000 0.00000 -0.00006 -0.00006 2.58895 R2 2.02353 -0.00001 0.00000 -0.00003 -0.00003 2.02349 R3 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R4 2.63508 0.00001 0.00000 0.00004 0.00004 2.63513 R5 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R6 2.58893 -0.00001 0.00000 0.00001 0.00001 2.58895 R7 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R8 4.17650 -0.00002 0.00000 -0.00103 -0.00103 4.17547 R9 2.03010 0.00000 0.00000 0.00002 0.00002 2.03011 R10 2.02351 -0.00001 0.00000 -0.00002 -0.00002 2.02349 R11 4.69807 -0.00003 0.00000 -0.00249 -0.00249 4.69558 R12 2.60004 0.00002 0.00000 0.00000 0.00000 2.60004 R13 4.50795 0.00000 0.00000 0.00013 0.00013 4.50808 R14 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R15 2.02352 0.00001 0.00000 -0.00001 -0.00001 2.02351 R16 4.50753 0.00000 0.00000 0.00055 0.00055 4.50808 R17 2.02911 0.00001 0.00000 0.00001 0.00001 2.02912 R18 2.02354 -0.00001 0.00000 -0.00003 -0.00003 2.02351 R19 4.17436 0.00001 0.00000 0.00110 0.00110 4.17547 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10877 A2 2.09361 0.00000 0.00000 0.00013 0.00013 2.09373 A3 2.00098 0.00000 0.00000 0.00008 0.00008 2.00107 A4 2.12005 0.00000 0.00000 0.00003 0.00003 2.12008 A5 2.07548 -0.00001 0.00000 0.00000 0.00000 2.07547 A6 2.06421 0.00001 0.00000 0.00006 0.00006 2.06427 A7 2.12012 0.00000 0.00000 -0.00003 -0.00003 2.12008 A8 2.06427 0.00001 0.00000 0.00000 0.00000 2.06427 A9 2.07554 -0.00001 0.00000 -0.00006 -0.00006 2.07547 A10 1.77292 0.00000 0.00000 0.00025 0.00025 1.77317 A11 2.09377 0.00000 0.00000 -0.00004 -0.00004 2.09373 A12 2.10886 0.00000 0.00000 -0.00008 -0.00008 2.10877 A13 1.62232 0.00000 0.00000 0.00032 0.00032 1.62264 A14 1.80562 -0.00001 0.00000 -0.00045 -0.00045 1.80517 A15 2.00109 0.00000 0.00000 -0.00003 -0.00003 2.00107 A16 1.52817 -0.00001 0.00000 -0.00079 -0.00079 1.52738 A17 1.93251 0.00001 0.00000 0.00077 0.00077 1.93328 A18 1.90463 0.00000 0.00000 0.00026 0.00026 1.90489 A19 1.58794 0.00000 0.00000 0.00060 0.00060 1.58854 A20 1.72004 0.00000 0.00000 0.00051 0.00051 1.72055 A21 2.09020 -0.00001 0.00000 -0.00010 -0.00010 2.09010 A22 2.09386 0.00001 0.00000 0.00011 0.00011 2.09397 A23 1.30779 0.00001 0.00000 0.00038 0.00038 1.30817 A24 2.05414 -0.00001 0.00000 -0.00092 -0.00092 2.05322 A25 2.01006 0.00000 0.00000 -0.00002 -0.00001 2.01004 A26 1.72111 0.00000 0.00000 -0.00056 -0.00056 1.72055 A27 2.08995 0.00000 0.00000 0.00015 0.00015 2.09010 A28 2.09393 0.00000 0.00000 0.00004 0.00004 2.09397 A29 1.30754 0.00001 0.00000 0.00063 0.00063 1.30817 A30 2.05360 -0.00001 0.00000 -0.00038 -0.00038 2.05322 A31 2.01003 0.00000 0.00000 0.00002 0.00002 2.01004 A32 1.17773 0.00000 0.00000 0.00030 0.00030 1.17803 A33 1.77364 -0.00001 0.00000 -0.00047 -0.00047 1.77317 A34 1.49958 0.00000 0.00000 -0.00022 -0.00022 1.49935 A35 1.80493 0.00000 0.00000 0.00024 0.00024 1.80517 A36 1.49879 0.00001 0.00000 0.00057 0.00057 1.49935 A37 1.60240 -0.00001 0.00000 -0.00087 -0.00087 1.60154 A38 1.90515 0.00000 0.00000 -0.00026 -0.00026 1.90489 A39 1.58833 0.00001 0.00000 0.00021 0.00021 1.58854 A40 1.60196 -0.00001 0.00000 -0.00043 -0.00043 1.60154 D1 0.58294 -0.00001 0.00000 -0.00077 -0.00077 0.58217 D2 -2.79363 0.00000 0.00000 -0.00035 -0.00035 -2.79398 D3 -2.99948 -0.00001 0.00000 -0.00024 -0.00024 -2.99972 D4 -0.09287 0.00000 0.00000 0.00019 0.00019 -0.09269 D5 -1.76463 0.00001 0.00000 0.00069 0.00069 -1.76394 D6 1.79586 0.00000 0.00000 0.00017 0.00017 1.79603 D7 -0.00030 0.00001 0.00000 0.00030 0.00030 0.00000 D8 2.90870 0.00000 0.00000 -0.00021 -0.00021 2.90849 D9 -2.90837 0.00000 0.00000 -0.00012 -0.00012 -2.90849 D10 0.00062 -0.00001 0.00000 -0.00062 -0.00062 0.00000 D11 1.02622 0.00000 0.00000 -0.00002 -0.00002 1.02620 D12 3.00014 -0.00001 0.00000 -0.00042 -0.00042 2.99972 D13 -0.58135 -0.00001 0.00000 -0.00082 -0.00082 -0.58217 D14 1.44887 0.00000 0.00000 0.00031 0.00031 1.44918 D15 -1.88132 0.00001 0.00000 0.00049 0.00049 -1.88083 D16 0.09260 0.00000 0.00000 0.00009 0.00009 0.09269 D17 2.79430 -0.00001 0.00000 -0.00032 -0.00032 2.79398 D18 -1.45867 0.00001 0.00000 0.00081 0.00081 -1.45785 D19 -0.88297 0.00000 0.00000 0.00066 0.00066 -0.88231 D20 -3.01401 0.00000 0.00000 0.00045 0.00045 -3.01356 D21 -3.06423 0.00000 0.00000 0.00078 0.00078 -3.06346 D22 1.08791 0.00000 0.00000 0.00057 0.00057 1.08848 D23 -0.43920 0.00000 0.00000 -0.00057 -0.00057 -0.43976 D24 -1.79167 -0.00001 0.00000 -0.00099 -0.00099 -1.79266 D25 1.81238 -0.00001 0.00000 -0.00152 -0.00152 1.81086 D26 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 D27 -1.35206 -0.00001 0.00000 -0.00084 -0.00084 -1.35290 D28 2.25199 -0.00001 0.00000 -0.00137 -0.00137 2.25062 D29 1.35260 0.00001 0.00000 0.00030 0.00030 1.35290 D30 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D31 -2.67901 0.00000 0.00000 -0.00065 -0.00065 -2.67966 D32 -2.25092 0.00001 0.00000 0.00030 0.00030 -2.25062 D33 2.67980 0.00000 0.00000 -0.00013 -0.00013 2.67967 D34 0.00066 0.00000 0.00000 -0.00066 -0.00066 0.00000 D35 2.02504 0.00000 0.00000 0.00064 0.00064 2.02568 D36 -2.18796 0.00000 0.00000 0.00094 0.00094 -2.18702 D37 -0.25320 0.00000 0.00000 0.00128 0.00128 -0.25192 D38 -1.02599 -0.00001 0.00000 -0.00021 -0.00021 -1.02620 D39 1.88062 0.00000 0.00000 0.00021 0.00021 1.88083 D40 0.88151 0.00000 0.00000 0.00080 0.00080 0.88231 D41 3.01256 0.00000 0.00000 0.00100 0.00100 3.01356 D42 -1.25969 0.00000 0.00000 0.00101 0.00101 -1.25868 D43 -1.22423 0.00000 0.00000 0.00088 0.00088 -1.22335 D44 0.90682 0.00000 0.00000 0.00107 0.00107 0.90789 D45 2.91775 0.00000 0.00000 0.00109 0.00109 2.91884 D46 3.06262 0.00000 0.00000 0.00084 0.00084 3.06346 D47 -1.08952 0.00000 0.00000 0.00103 0.00103 -1.08848 D48 0.92142 0.00000 0.00000 0.00105 0.00105 0.92246 D49 1.25821 0.00000 0.00000 0.00047 0.00047 1.25868 D50 -0.92305 0.00000 0.00000 0.00059 0.00059 -0.92246 D51 1.22266 0.00000 0.00000 0.00069 0.00069 1.22335 D52 -0.90838 0.00000 0.00000 0.00049 0.00049 -0.90789 D53 -2.91934 0.00000 0.00000 0.00051 0.00051 -2.91884 D54 0.00083 0.00000 0.00000 -0.00083 -0.00083 0.00000 D55 1.79262 0.00001 0.00000 0.00004 0.00004 1.79266 D56 -1.81089 0.00001 0.00000 0.00003 0.00003 -1.81086 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002039 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-1.471213D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RHF\3-21G\C6H10\SCAN-USER-1\22-Feb-2009\0\\#N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq\\Title Card Required\\0,1\C,0.105753291,0.0205987774,0.1008240736\C,-0.0234447698 ,-0.1860540411,1.4490171938\C,1.087947323,-0.2164797857,2.2906239171\C ,2.3572956781,-0.0413984687,1.805841542\C,2.2056490735,1.9583960138,0. 8771889399\C,1.1093822945,1.9876631863,0.0462926455\H,-0.9978304531,-0 .1094855105,1.8953358575\H,0.9248146087,-0.1627122244,3.3512777986\H,0 .9604673624,-0.3446610095,-0.4308441865\H,-0.768631717,0.1700383356,-0 .5051689909\H,3.1821997523,0.0609353627,2.4863863035\H,2.6245629332,-0 .3895459805,0.8291314445\H,3.1893383386,1.858850477,0.4583792791\H,2.1 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 22 17:23:56 2009.