Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41837/Gau-24159.inp -scrdir=/home/scan-user-1/run/41837/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 24160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 20-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5355267.cx1/rwf ---------------------------------------------------------- # opt=(qst2,noeigen) freq b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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=1,14=-1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; ------------------------- PL1208_Ts_Anlalysis_B3LYP ------------------------- 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-06 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 NOp 1 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: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6436325088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526143602 A.U. after 14 cycles Convg = 0.5809D-08 -V/T = 2.0096 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18722 -10.18683 -10.18487 -10.18312 -10.17235 Alpha occ. eigenvalues -- -10.16882 -0.80887 -0.73301 -0.72670 -0.61863 Alpha occ. eigenvalues -- -0.59016 -0.51187 -0.48600 -0.46975 -0.41910 Alpha occ. eigenvalues -- -0.41693 -0.39410 -0.36982 -0.35663 -0.34273 Alpha occ. eigenvalues -- -0.30386 -0.24850 -0.20065 Alpha virt. eigenvalues -- 0.02036 0.04427 0.08902 0.11110 0.12881 Alpha virt. eigenvalues -- 0.14531 0.16864 0.17550 0.18900 0.20260 Alpha virt. eigenvalues -- 0.21466 0.22443 0.25844 0.26870 0.29935 Alpha virt. eigenvalues -- 0.35434 0.41548 0.47984 0.52564 0.52831 Alpha virt. eigenvalues -- 0.55632 0.57290 0.57752 0.60910 0.63769 Alpha virt. eigenvalues -- 0.64645 0.65275 0.69814 0.70628 0.75274 Alpha virt. eigenvalues -- 0.80469 0.82789 0.85343 0.85651 0.87140 Alpha virt. eigenvalues -- 0.89144 0.89627 0.90983 0.92886 0.94866 Alpha virt. eigenvalues -- 0.97602 0.98394 1.00014 1.03431 1.07950 Alpha virt. eigenvalues -- 1.14071 1.16588 1.22984 1.32895 1.41554 Alpha virt. eigenvalues -- 1.44780 1.48397 1.54995 1.62249 1.72170 Alpha virt. eigenvalues -- 1.74071 1.80670 1.82776 1.89427 1.90415 Alpha virt. eigenvalues -- 1.95858 1.97083 1.98885 2.05639 2.11328 Alpha virt. eigenvalues -- 2.12903 2.16503 2.20547 2.23689 2.26089 Alpha virt. eigenvalues -- 2.30251 2.34839 2.49126 2.50522 2.51931 Alpha virt. eigenvalues -- 2.56396 2.58147 2.62703 2.69329 2.84877 Alpha virt. eigenvalues -- 3.04078 4.10026 4.20332 4.25983 4.35330 Alpha virt. eigenvalues -- 4.45037 4.54109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114785 0.430746 -0.044759 -0.020258 -0.020423 0.250672 2 C 0.430746 4.850941 0.660846 -0.044059 -0.030550 -0.051457 3 C -0.044759 0.660846 4.848996 0.441620 -0.055160 -0.031290 4 C -0.020258 -0.044059 0.441620 5.113329 0.259941 -0.028015 5 C -0.020423 -0.030550 -0.055160 0.259941 5.129124 0.441058 6 C 0.250672 -0.051457 -0.031290 -0.028015 0.441058 5.099205 7 H -0.061710 0.364869 -0.037254 0.006152 0.000473 0.004215 8 H 0.006318 -0.036190 0.365580 -0.062438 0.003106 0.000409 9 H 0.384449 -0.026958 -0.007540 0.003303 -0.003374 -0.050423 10 H 0.365115 -0.025553 0.004119 0.000154 0.001337 -0.007025 11 H 0.000150 0.004339 -0.028334 0.370648 -0.010489 0.002343 12 H 0.002920 -0.007710 -0.025105 0.368653 -0.055087 -0.012310 13 H 0.002681 0.001420 0.003332 -0.031571 0.374595 -0.039413 14 H -0.000060 0.002184 0.003277 -0.040643 0.366226 -0.040627 15 H -0.042367 0.003111 0.002661 -0.002811 -0.063970 0.359970 16 H -0.024747 -0.001708 0.000209 0.002471 -0.023009 0.385268 7 8 9 10 11 12 1 C -0.061710 0.006318 0.384449 0.365115 0.000150 0.002920 2 C 0.364869 -0.036190 -0.026958 -0.025553 0.004339 -0.007710 3 C -0.037254 0.365580 -0.007540 0.004119 -0.028334 -0.025105 4 C 0.006152 -0.062438 0.003303 0.000154 0.370648 0.368653 5 C 0.000473 0.003106 -0.003374 0.001337 -0.010489 -0.055087 6 C 0.004215 0.000409 -0.050423 -0.007025 0.002343 -0.012310 7 H 0.619085 -0.009199 0.003837 -0.005805 -0.000151 -0.000158 8 H -0.009199 0.619026 -0.000098 -0.000150 -0.006200 0.004026 9 H 0.003837 -0.000098 0.574897 -0.043258 -0.000087 0.003555 10 H -0.005805 -0.000150 -0.043258 0.566648 0.000002 -0.000089 11 H -0.000151 -0.006200 -0.000087 0.000002 0.563496 -0.039657 12 H -0.000158 0.004026 0.003555 -0.000089 -0.039657 0.594613 13 H 0.000009 -0.000191 0.000293 -0.000056 0.000324 -0.008006 14 H -0.000239 0.000676 0.000041 -0.000014 -0.004279 0.007273 15 H -0.000249 -0.000002 -0.010112 0.002206 -0.000171 0.008010 16 H -0.000058 0.000000 0.002496 -0.003380 -0.000040 -0.000165 13 14 15 16 1 C 0.002681 -0.000060 -0.042367 -0.024747 2 C 0.001420 0.002184 0.003111 -0.001708 3 C 0.003332 0.003277 0.002661 0.000209 4 C -0.031571 -0.040643 -0.002811 0.002471 5 C 0.374595 0.366226 -0.063970 -0.023009 6 C -0.039413 -0.040627 0.359970 0.385268 7 H 0.000009 -0.000239 -0.000249 -0.000058 8 H -0.000191 0.000676 -0.000002 0.000000 9 H 0.000293 0.000041 -0.010112 0.002496 10 H -0.000056 -0.000014 0.002206 -0.003380 11 H 0.000324 -0.004279 -0.000171 -0.000040 12 H -0.008006 0.007273 0.008010 -0.000165 13 H 0.573444 -0.027934 -0.010356 0.001899 14 H -0.027934 0.568751 0.008447 -0.004441 15 H -0.010356 0.008447 0.658089 -0.041181 16 H 0.001899 -0.004441 -0.041181 0.537744 Mulliken atomic charges: 1 1 C -0.343512 2 C -0.094270 3 C -0.101200 4 C -0.336474 5 C -0.313797 6 C -0.282582 7 H 0.116182 8 H 0.115327 9 H 0.168980 10 H 0.145748 11 H 0.148105 12 H 0.159235 13 H 0.159529 14 H 0.161362 15 H 0.128725 16 H 0.168641 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028784 2 C 0.021912 3 C 0.014128 4 C -0.029134 5 C 0.007094 6 C 0.014784 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 570.8991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0300 Y= 0.6404 Z= 0.2036 Tot= 0.6727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0439 YY= -39.4165 ZZ= -38.6997 XY= 0.7399 XZ= -0.5492 YZ= 2.1518 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6761 YY= -1.6965 ZZ= -0.9797 XY= 0.7399 XZ= -0.5492 YZ= 2.1518 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6410 YYY= -1.7872 ZZZ= 1.4521 XYY= 0.0276 XXY= 0.0734 XXZ= -1.4515 XZZ= 0.4394 YZZ= 2.3011 YYZ= -2.0211 XYZ= -1.2447 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -343.5748 YYYY= -333.1939 ZZZZ= -90.8224 XXXY= 4.2152 XXXZ= -3.6884 YYYX= 2.6452 YYYZ= 9.0182 ZZZX= 1.0064 ZZZY= 2.8006 XXYY= -111.7419 XXZZ= -77.0573 YYZZ= -70.6479 XXYZ= 3.4697 YYXZ= -4.2046 ZZXY= 0.7037 N-N= 2.316436325088D+02 E-N=-1.005380784743D+03 KE= 2.323049937276D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030528500 0.052562203 0.037832447 2 6 0.034603616 -0.026338639 0.033583181 3 6 -0.048562628 -0.024409014 -0.022696113 4 6 -0.026876477 0.042370283 -0.037389977 5 6 -0.003974223 -0.028548990 0.051945286 6 6 -0.015999314 -0.053805531 -0.039649468 7 1 -0.005973567 0.000690606 0.004444984 8 1 -0.001750283 0.002701531 0.007243139 9 1 0.004630970 -0.031494553 -0.014292866 10 1 -0.005350205 0.004203445 -0.004730601 11 1 0.007849885 0.003862065 0.001647490 12 1 0.007639355 -0.030816034 -0.004829564 13 1 0.009303758 0.018688515 -0.002681771 14 1 0.004343462 0.031724999 0.005133988 15 1 0.008906701 0.017981909 -0.026324055 16 1 0.000680451 0.020627206 0.010763901 ------------------------------------------------------------------- Cartesian Forces: Max 0.053805531 RMS 0.024761313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053814603 RMS 0.009428927 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. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.01617 0.01701 0.01771 0.01955 0.02553 Eigenvalues --- 0.03054 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: D9 D17 D4 D15 D2 1 0.32421 0.28339 -0.27184 0.27143 -0.27140 D39 D16 D18 D8 D56 1 -0.26644 0.26068 0.25377 -0.19154 0.14240 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 0.02242 0.03054 2 R2 -0.00407 -0.00407 0.00126 0.01701 3 R3 -0.00364 -0.00364 -0.00032 0.01771 4 R4 -0.02978 -0.02978 -0.00261 0.01955 5 R5 -0.00452 -0.00452 -0.00607 0.02553 6 R6 0.04013 0.04013 0.00254 0.01617 7 R7 -0.00452 -0.00452 0.00660 0.03569 8 R8 -0.13520 -0.13520 -0.01344 0.04346 9 R9 -0.00364 -0.00364 0.00917 0.04627 10 R10 -0.00516 -0.00516 -0.00419 0.04899 11 R11 0.01518 0.01518 -0.00782 0.05119 12 R12 0.04442 0.04442 -0.00101 0.05504 13 R13 0.04637 0.04637 0.00150 0.05895 14 R14 0.00000 0.00000 0.00082 0.06184 15 R15 -0.00046 -0.00046 -0.00557 0.06616 16 R16 0.01686 0.01686 -0.00393 0.07341 17 R17 0.00000 0.00000 0.00393 0.07791 18 R18 0.00000 0.00000 -0.00971 0.09009 19 R19 -0.15811 -0.15811 0.00459 0.09261 20 A1 -0.02574 -0.02574 0.01176 0.09512 21 A2 -0.02770 -0.02770 0.00203 0.10120 22 A3 -0.01068 -0.01068 -0.00288 0.10297 23 A4 -0.00974 -0.00974 -0.00660 0.12851 24 A5 0.00165 0.00165 -0.00325 0.15400 25 A6 0.00808 0.00808 0.00053 0.15999 26 A7 -0.01781 -0.01781 -0.00023 0.16000 27 A8 0.01208 0.01208 0.01591 0.17056 28 A9 0.00573 0.00573 -0.00201 0.18942 29 A10 0.03958 0.03958 -0.00042 0.29452 30 A11 -0.02278 -0.02278 -0.00016 0.30778 31 A12 -0.02922 -0.02922 0.01842 0.33237 32 A13 0.03165 0.03165 0.00893 0.34187 33 A14 -0.01099 -0.01099 0.00480 0.36014 34 A15 -0.01271 -0.01271 0.00028 0.36015 35 A16 -0.00833 -0.00833 0.00505 0.36246 36 A17 0.09139 0.09139 0.00019 0.36247 37 A18 -0.00645 -0.00645 -0.00026 0.37196 38 A19 0.05441 0.05441 0.00539 0.37230 39 A20 -0.01755 -0.01755 0.00882 0.37230 40 A21 -0.02218 -0.02218 0.00573 0.37230 41 A22 -0.02476 -0.02476 0.00692 0.39078 42 A23 0.06659 0.06659 -0.02631 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=4.240159821D-02 Lambda=-1.60418174D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.05364085 RMS(Int)= 0.01723534 Iteration 2 RMS(Cart)= 0.00978906 RMS(Int)= 0.00218335 Iteration 3 RMS(Cart)= 0.00024613 RMS(Int)= 0.00216626 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00216626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72133 0.01167 0.00000 -0.03817 -0.03802 2.68331 R2 1.98580 0.02321 0.00000 0.01917 0.02219 2.00799 R3 2.03697 0.00740 0.00000 0.00823 0.00823 2.04521 R4 2.66241 -0.05381 0.00000 -0.00142 -0.00248 2.65993 R5 2.04058 0.00707 0.00000 0.00887 0.00887 2.04944 R6 2.71063 0.01580 0.00000 -0.02865 -0.03006 2.68058 R7 2.04058 0.00628 0.00000 0.00835 0.00835 2.04893 R8 3.46548 -0.01416 0.00000 0.10532 0.10572 3.57119 R9 2.03697 0.00685 0.00000 0.00788 0.00788 2.04485 R10 2.02052 0.01090 0.00000 0.01136 0.01144 2.03196 R11 4.00464 0.00831 0.00000 0.01299 0.01303 4.01767 R12 2.74169 0.01338 0.00000 -0.03295 -0.03201 2.70968 R13 3.89688 0.00575 0.00000 -0.01612 -0.01662 3.88026 R14 2.02201 0.01145 0.00000 0.00727 0.00727 2.02928 R15 2.01576 0.00813 0.00000 0.00683 0.00703 2.02279 R16 3.99874 0.00189 0.00000 -0.00875 -0.00974 3.98900 R17 2.02201 0.01760 0.00000 0.01118 0.01118 2.03319 R18 2.02201 0.01084 0.00000 0.00688 0.00688 2.02889 R19 3.59510 -0.01228 0.00000 0.12396 0.12430 3.71940 A1 2.13753 -0.00216 0.00000 0.01759 0.01616 2.15369 A2 2.02009 -0.00438 0.00000 0.02104 0.01987 2.03997 A3 1.99640 0.00001 0.00000 0.00258 0.00161 1.99801 A4 2.21157 -0.00557 0.00000 -0.00302 -0.00369 2.20788 A5 2.04901 0.00343 0.00000 0.00539 0.00555 2.05456 A6 2.02259 0.00213 0.00000 -0.00246 -0.00225 2.02034 A7 2.20180 -0.00461 0.00000 0.00476 0.00243 2.20423 A8 2.02735 0.00196 0.00000 -0.00592 -0.00491 2.02243 A9 2.05401 0.00262 0.00000 0.00100 0.00203 2.05604 A10 1.73406 0.01539 0.00000 -0.01401 -0.01317 1.72089 A11 2.02231 -0.00486 0.00000 0.01619 0.01604 2.03834 A12 2.12470 0.00080 0.00000 0.02599 0.02329 2.14800 A13 1.52880 0.01262 0.00000 -0.00989 -0.00891 1.51989 A14 1.95406 -0.00833 0.00000 -0.00127 -0.00160 1.95246 A15 2.00759 -0.00351 0.00000 -0.00056 -0.00161 2.00599 A16 1.62254 -0.00811 0.00000 0.00064 0.00078 1.62331 A17 2.02496 0.00815 0.00000 -0.06399 -0.06377 1.96119 A18 1.97351 -0.01267 0.00000 -0.00370 -0.00201 1.97150 A19 1.66965 0.00978 0.00000 -0.03832 -0.03914 1.63052 A20 1.74817 -0.01399 0.00000 0.00097 0.00305 1.75122 A21 2.00962 -0.00292 0.00000 0.01378 0.01301 2.02262 A22 2.04246 0.00305 0.00000 0.02944 0.02782 2.07028 A23 1.32119 0.00778 0.00000 -0.04504 -0.04534 1.27585 A24 2.10288 0.01186 0.00000 -0.04533 -0.04583 2.05706 A25 2.09283 -0.00398 0.00000 0.00496 0.00264 2.09547 A26 2.01586 -0.00539 0.00000 -0.04381 -0.04702 1.96883 A27 1.79323 0.00373 0.00000 0.09828 0.10007 1.89330 A28 2.30036 -0.00993 0.00000 -0.02969 -0.04261 2.25774 A29 0.98495 0.00605 0.00000 0.02447 0.03139 1.01635 A30 1.95461 0.01488 0.00000 0.03847 0.02756 1.98217 A31 1.91639 -0.00055 0.00000 0.04655 0.04545 1.96184 A32 1.11374 -0.00774 0.00000 0.06578 0.06573 1.17947 A33 1.71436 0.01618 0.00000 -0.01028 -0.00918 1.70518 A34 1.50925 0.00130 0.00000 -0.07008 -0.06964 1.43961 A35 1.97500 -0.00595 0.00000 0.00234 0.00154 1.97654 A36 1.50603 0.00716 0.00000 -0.06217 -0.06137 1.44465 A37 1.56824 0.00944 0.00000 -0.04669 -0.04615 1.52209 A38 2.07614 -0.00786 0.00000 -0.02645 -0.02979 2.04635 A39 1.49305 0.01189 0.00000 0.01094 0.01012 1.50317 A40 1.71884 0.01120 0.00000 -0.06719 -0.07226 1.64658 D1 0.79765 0.01266 0.00000 -0.12935 -0.12997 0.66767 D2 -2.34812 0.00901 0.00000 -0.15701 -0.15761 -2.50573 D3 -2.89847 -0.00022 0.00000 -0.04747 -0.04753 -2.94600 D4 0.23895 -0.00388 0.00000 -0.07513 -0.07516 0.16378 D5 -1.70186 -0.01995 0.00000 0.05622 0.05612 -1.64574 D6 1.98744 -0.00597 0.00000 -0.02989 -0.02969 1.95775 D7 0.05788 0.00205 0.00000 -0.01168 -0.01256 0.04532 D8 -3.09146 -0.00235 0.00000 -0.03868 -0.03905 -3.13051 D9 -3.07959 0.00565 0.00000 0.01560 0.01458 -3.06501 D10 0.05425 0.00126 0.00000 -0.01140 -0.01190 0.04236 D11 0.85578 0.00245 0.00000 0.04094 0.04128 0.89706 D12 2.95142 0.00019 0.00000 0.03785 0.03812 2.98955 D13 -0.73977 -0.01580 0.00000 0.11894 0.11942 -0.62035 D14 1.34347 0.00298 0.00000 0.04231 0.04212 1.38559 D15 -2.27796 0.00690 0.00000 0.06834 0.06824 -2.20971 D16 -0.18231 0.00464 0.00000 0.06524 0.06508 -0.11723 D17 2.40967 -0.01134 0.00000 0.14634 0.14639 2.55606 D18 -1.79027 0.00744 0.00000 0.06970 0.06908 -1.72119 D19 -0.89142 -0.00609 0.00000 -0.00369 -0.00307 -0.89448 D20 -2.99314 -0.00352 0.00000 0.00302 0.00386 -2.98928 D21 -3.03648 -0.00562 0.00000 -0.01384 -0.01339 -3.04987 D22 1.14499 -0.00305 0.00000 -0.00713 -0.00647 1.13852 D23 -0.34036 0.00170 0.00000 -0.02898 -0.02944 -0.36979 D24 -1.36410 -0.00671 0.00000 -0.09857 -0.09663 -1.46073 D25 2.61660 0.00000 0.00000 -0.28473 -0.28207 2.33453 D26 0.17805 0.00200 0.00000 -0.02303 -0.02422 0.15383 D27 -0.84570 -0.00641 0.00000 -0.09263 -0.09141 -0.93711 D28 3.13500 0.00031 0.00000 -0.27879 -0.27685 2.85815 D29 1.55452 0.00416 0.00000 -0.07128 -0.07218 1.48234 D30 0.53078 -0.00425 0.00000 -0.14087 -0.13937 0.39140 D31 -1.77171 0.00247 0.00000 -0.32703 -0.32481 -2.09652 D32 -2.12700 -0.00396 0.00000 0.01549 0.01465 -2.11234 D33 3.13244 -0.01237 0.00000 -0.05411 -0.05254 3.07991 D34 0.82996 -0.00566 0.00000 -0.24027 -0.23798 0.59198 D35 1.81968 -0.00647 0.00000 0.02072 0.01938 1.83907 D36 -2.91588 0.00499 0.00000 0.18982 0.18709 -2.72879 D37 -1.17377 -0.00289 0.00000 0.23136 0.23653 -0.93723 D38 -0.79148 0.00111 0.00000 -0.04174 -0.04262 -0.83410 D39 2.34593 -0.00255 0.00000 -0.06940 -0.07026 2.27568 D40 0.54082 -0.00747 0.00000 0.05131 0.05309 0.59391 D41 2.32296 0.00301 0.00000 0.16867 0.17005 2.49301 D42 -2.05108 0.00367 0.00000 0.21921 0.21933 -1.83175 D43 -1.59399 -0.00576 0.00000 0.04297 0.04378 -1.55021 D44 0.18815 0.00472 0.00000 0.16033 0.16074 0.34889 D45 2.09729 0.00538 0.00000 0.21087 0.21002 2.30731 D46 2.68104 -0.00556 0.00000 0.07090 0.07161 2.75265 D47 -1.82000 0.00492 0.00000 0.18826 0.18857 -1.63143 D48 0.08914 0.00558 0.00000 0.23880 0.23785 0.32699 D49 1.19468 -0.00111 0.00000 0.00540 0.00540 1.20008 D50 -0.95038 -0.00064 0.00000 -0.00475 -0.00493 -0.95531 D51 1.23038 -0.00379 0.00000 0.01277 0.01296 1.24334 D52 -0.87134 -0.00122 0.00000 0.01948 0.01989 -0.85146 D53 -2.96671 0.00119 0.00000 0.02186 0.02142 -2.94528 D54 0.24083 0.00734 0.00000 -0.03711 -0.03868 0.20215 D55 2.13571 0.00981 0.00000 -0.07941 -0.08143 2.05428 D56 -1.54581 0.00168 0.00000 0.00736 0.00541 -1.54040 Item Value Threshold Converged? Maximum Force 0.053815 0.000450 NO RMS Force 0.009429 0.000300 NO Maximum Displacement 0.322072 0.001800 NO RMS Displacement 0.059206 0.001200 NO Predicted change in Energy= 1.594270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057283 0.202521 0.050761 2 6 0 -0.000047 -0.078051 1.441536 3 6 0 1.159149 -0.129358 2.238346 4 6 0 2.484498 0.140485 1.810823 5 6 0 2.182087 1.817766 0.994369 6 6 0 1.098670 1.795521 0.055333 7 1 0 -0.937091 -0.244747 1.961479 8 1 0 1.004306 -0.370624 3.284004 9 1 0 0.664099 -0.147215 -0.646642 10 1 0 -1.036673 0.386628 -0.371403 11 1 0 3.243050 0.197753 2.580389 12 1 0 2.849506 -0.117352 0.832819 13 1 0 3.168196 1.861946 0.571532 14 1 0 2.001809 2.204419 1.976093 15 1 0 1.472253 1.437310 -0.887916 16 1 0 0.285371 2.486458 -0.062390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419948 0.000000 3 C 2.524951 1.407576 0.000000 4 C 3.092300 2.521327 1.418500 0.000000 5 C 2.917908 2.925028 2.526890 1.889794 0.000000 6 C 1.968222 2.576628 2.911076 2.782338 1.433902 7 H 2.150571 1.084519 2.117591 3.446501 3.862452 8 H 3.450989 2.118728 1.084244 2.149991 3.379148 9 H 1.062582 2.192342 2.927208 3.071767 2.976298 10 H 1.082276 2.139456 3.449444 4.149860 3.778082 11 H 4.158274 3.448294 2.136970 1.082088 2.503107 12 H 3.027104 2.914109 2.198399 1.075268 2.053345 13 H 3.664506 3.815528 3.283265 2.228613 1.073849 14 H 3.457508 3.082669 2.495069 2.126059 1.070413 15 H 2.178371 3.144890 3.510840 3.160631 2.047341 16 H 2.312268 2.986631 3.591569 3.721381 2.271876 6 7 8 9 10 6 C 0.000000 7 H 3.455490 0.000000 8 H 3.889139 2.352433 0.000000 9 H 2.110887 3.061964 3.951661 0.000000 10 H 2.593602 2.418862 4.254530 1.803710 0.000000 11 H 3.677925 4.248816 2.414560 4.145325 5.202382 12 H 2.707212 3.953280 3.078509 2.639261 4.099577 13 H 2.133966 4.819076 4.126050 3.433828 4.554844 14 H 2.161522 3.825671 3.055567 3.768075 4.248232 15 H 1.075917 4.093081 4.570833 1.795006 2.768651 16 H 1.073642 3.612470 4.458490 2.724155 2.500515 11 12 13 14 15 11 H 0.000000 12 H 1.818837 0.000000 13 H 2.609722 2.021746 0.000000 14 H 2.435685 2.723286 1.857562 0.000000 15 H 4.086730 2.697171 2.277394 3.011882 0.000000 16 H 4.579336 3.762448 3.017043 2.679760 1.786307 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.606402 -0.062555 0.390532 2 6 0 0.875841 -1.114204 -0.223119 3 6 0 -0.517595 -1.306553 -0.172035 4 6 0 -1.460008 -0.455692 0.460448 5 6 0 -0.934515 1.181031 -0.324609 6 6 0 0.472721 1.430653 -0.208630 7 1 0 1.429464 -1.833629 -0.816506 8 1 0 -0.894632 -2.177345 -0.696583 9 1 0 1.373359 0.328913 1.350493 10 1 0 2.643756 0.046070 0.101708 11 1 0 -2.505900 -0.669891 0.283977 12 1 0 -1.253296 0.072342 1.374041 13 1 0 -1.568665 1.765527 0.315211 14 1 0 -1.312798 0.798453 -1.249984 15 1 0 0.663310 1.866714 0.756318 16 1 0 1.168332 1.766758 -0.954195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4516873 4.1030106 2.4494756 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0463235921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.521093418 A.U. after 14 cycles Convg = 0.2714D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027297560 0.038646839 0.022020634 2 6 0.026038450 -0.025156281 0.032840950 3 6 -0.042270243 -0.026689382 -0.014405242 4 6 -0.017670461 0.030619205 -0.032766761 5 6 -0.001921483 -0.021709840 0.039113698 6 6 -0.016378459 -0.034664891 -0.033225416 7 1 -0.003432306 0.002339355 0.001934618 8 1 -0.000252747 0.003519502 0.004081296 9 1 0.001364743 -0.027627299 -0.006908166 10 1 -0.002145715 0.004052023 -0.003750825 11 1 0.005313127 0.003801131 -0.000130910 12 1 0.003966884 -0.029589102 -0.000312529 13 1 0.007164811 0.016818463 -0.000792553 14 1 0.004361246 0.029893490 0.000572483 15 1 0.006168330 0.020420082 -0.016952234 16 1 0.002396262 0.015326705 0.008680959 ------------------------------------------------------------------- Cartesian Forces: Max 0.042270243 RMS 0.019822171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045011542 RMS 0.007818286 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 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00214 0.01602 0.01731 0.01772 0.02013 Eigenvalues --- 0.02828 0.03468 0.04416 0.04468 0.04697 Eigenvalues --- 0.05172 0.05462 0.05790 0.06135 0.06799 Eigenvalues --- 0.07287 0.07800 0.08797 0.09278 0.09457 Eigenvalues --- 0.10091 0.10213 0.11689 0.15209 0.15994 Eigenvalues --- 0.15994 0.16890 0.18844 0.29931 0.31136 Eigenvalues --- 0.33440 0.34277 0.36015 0.36015 0.36247 Eigenvalues --- 0.36247 0.37228 0.37230 0.37231 0.37235 Eigenvalues --- 0.38851 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: D31 D25 D28 D37 D48 1 0.33126 0.27838 0.26678 -0.23390 -0.22001 D42 D34 D1 D45 D2 1 -0.21171 0.19845 0.19670 -0.19522 0.19327 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04849 0.04849 0.02093 -0.00214 2 R2 -0.00771 -0.00771 0.00167 0.01602 3 R3 -0.00309 -0.00309 -0.00020 0.01731 4 R4 -0.03198 -0.03198 -0.00025 0.01772 5 R5 -0.00398 -0.00398 -0.00072 0.02013 6 R6 0.04289 0.04289 -0.00329 0.02828 7 R7 -0.00404 -0.00404 0.00412 0.03468 8 R8 -0.13802 -0.13802 0.00763 0.04416 9 R9 -0.00313 -0.00313 0.01147 0.04468 10 R10 -0.00528 -0.00528 0.00563 0.04697 11 R11 0.01815 0.01815 -0.00846 0.05172 12 R12 0.04452 0.04452 0.00173 0.05462 13 R13 0.05045 0.05045 0.00210 0.05790 14 R14 0.00083 0.00083 0.00159 0.06135 15 R15 -0.00020 -0.00020 -0.00483 0.06799 16 R16 0.01954 0.01954 -0.00103 0.07287 17 R17 0.00128 0.00128 0.00369 0.07800 18 R18 0.00079 0.00079 -0.00180 0.08797 19 R19 -0.16056 -0.16056 -0.00786 0.09278 20 A1 -0.01949 -0.01949 0.01116 0.09457 21 A2 -0.02599 -0.02599 0.00133 0.10091 22 A3 -0.00948 -0.00948 0.00348 0.10213 23 A4 -0.00865 -0.00865 -0.00178 0.11689 24 A5 0.00119 0.00119 -0.00675 0.15209 25 A6 0.00738 0.00738 0.00012 0.15994 26 A7 -0.01419 -0.01419 0.00091 0.15994 27 A8 0.01014 0.01014 0.01443 0.16890 28 A9 0.00394 0.00394 -0.00265 0.18844 29 A10 0.04042 0.04042 -0.00105 0.29931 30 A11 -0.02299 -0.02299 -0.00132 0.31136 31 A12 -0.02094 -0.02094 0.01202 0.33440 32 A13 0.03175 0.03175 0.00608 0.34277 33 A14 -0.01131 -0.01131 0.00235 0.36015 34 A15 -0.01115 -0.01115 0.00053 0.36015 35 A16 -0.00976 -0.00976 0.00250 0.36247 36 A17 0.09335 0.09335 0.00126 0.36247 37 A18 -0.00925 -0.00925 0.00276 0.37228 38 A19 0.05689 0.05689 0.00000 0.37230 39 A20 -0.02308 -0.02308 0.00232 0.37231 40 A21 -0.02180 -0.02180 0.00650 0.37235 41 A22 -0.01968 -0.01968 0.00715 0.38851 42 A23 0.06865 0.06865 -0.02243 0.42790 43 A24 0.07641 0.07641 0.000001000.00000 44 A25 -0.01599 -0.01599 0.000001000.00000 45 A26 0.05016 0.05016 0.000001000.00000 46 A27 -0.07141 -0.07141 0.000001000.00000 47 A28 0.02428 0.02428 0.000001000.00000 48 A29 -0.00521 -0.00521 0.000001000.00000 49 A30 0.00352 0.00352 0.000001000.00000 50 A31 -0.05418 -0.05418 0.000001000.00000 51 A32 -0.08865 -0.08865 0.000001000.00000 52 A33 0.04834 0.04834 0.000001000.00000 53 A34 0.08707 0.08707 0.000001000.00000 54 A35 -0.01562 -0.01562 0.000001000.00000 55 A36 0.09192 0.09192 0.000001000.00000 56 A37 0.07659 0.07659 0.000001000.00000 57 A38 0.01870 0.01870 0.000001000.00000 58 A39 0.02445 0.02445 0.000001000.00000 59 A40 0.08863 0.08863 0.000001000.00000 60 D1 0.19670 0.19670 0.000001000.00000 61 D2 0.19327 0.19327 0.000001000.00000 62 D3 0.06082 0.06082 0.000001000.00000 63 D4 0.05739 0.05739 0.000001000.00000 64 D5 -0.11636 -0.11636 0.000001000.00000 65 D6 0.02054 0.02054 0.000001000.00000 66 D7 0.01283 0.01283 0.000001000.00000 67 D8 0.00934 0.00934 0.000001000.00000 68 D9 0.01629 0.01629 0.000001000.00000 69 D10 0.01280 0.01280 0.000001000.00000 70 D11 -0.04903 -0.04903 0.000001000.00000 71 D12 -0.04637 -0.04637 0.000001000.00000 72 D13 -0.18283 -0.18283 0.000001000.00000 73 D14 -0.05220 -0.05220 0.000001000.00000 74 D15 -0.04557 -0.04557 0.000001000.00000 75 D16 -0.04292 -0.04292 0.000001000.00000 76 D17 -0.17937 -0.17937 0.000001000.00000 77 D18 -0.04874 -0.04874 0.000001000.00000 78 D19 -0.02080 -0.02080 0.000001000.00000 79 D20 -0.02305 -0.02305 0.000001000.00000 80 D21 -0.01242 -0.01242 0.000001000.00000 81 D22 -0.01466 -0.01466 0.000001000.00000 82 D23 0.05869 0.05869 0.000001000.00000 83 D24 0.07791 0.07791 0.000001000.00000 84 D25 0.27838 0.27838 0.000001000.00000 85 D26 0.04709 0.04709 0.000001000.00000 86 D27 0.06632 0.06632 0.000001000.00000 87 D28 0.26678 0.26678 0.000001000.00000 88 D29 0.11157 0.11157 0.000001000.00000 89 D30 0.13079 0.13079 0.000001000.00000 90 D31 0.33126 0.33126 0.000001000.00000 91 D32 -0.02124 -0.02124 0.000001000.00000 92 D33 -0.00202 -0.00202 0.000001000.00000 93 D34 0.19845 0.19845 0.000001000.00000 94 D35 -0.04712 -0.04712 0.000001000.00000 95 D36 -0.16451 -0.16451 0.000001000.00000 96 D37 -0.23390 -0.23390 0.000001000.00000 97 D38 0.06238 0.06238 0.000001000.00000 98 D39 0.05895 0.05895 0.000001000.00000 99 D40 -0.08893 -0.08893 0.000001000.00000 100 D41 -0.15491 -0.15491 0.000001000.00000 101 D42 -0.21171 -0.21171 0.000001000.00000 102 D43 -0.07244 -0.07244 0.000001000.00000 103 D44 -0.13842 -0.13842 0.000001000.00000 104 D45 -0.19522 -0.19522 0.000001000.00000 105 D46 -0.09723 -0.09723 0.000001000.00000 106 D47 -0.16321 -0.16321 0.000001000.00000 107 D48 -0.22001 -0.22001 0.000001000.00000 108 D49 -0.00892 -0.00892 0.000001000.00000 109 D50 -0.00054 -0.00054 0.000001000.00000 110 D51 -0.03513 -0.03513 0.000001000.00000 111 D52 -0.03738 -0.03738 0.000001000.00000 112 D53 -0.02326 -0.02326 0.000001000.00000 113 D54 0.07500 0.07500 0.000001000.00000 114 D55 0.12788 0.12788 0.000001000.00000 115 D56 -0.00493 -0.00493 0.000001000.00000 RFO step: Lambda0=1.988896120D-02 Lambda=-1.17875321D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.05501072 RMS(Int)= 0.01467882 Iteration 2 RMS(Cart)= 0.00874820 RMS(Int)= 0.00254418 Iteration 3 RMS(Cart)= 0.00019452 RMS(Int)= 0.00253478 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00253478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68331 0.01290 0.00000 -0.02844 -0.02818 2.65513 R2 2.00799 0.01280 0.00000 0.02078 0.02361 2.03160 R3 2.04521 0.00409 0.00000 0.00752 0.00752 2.05273 R4 2.65993 -0.04501 0.00000 -0.01527 -0.01695 2.64299 R5 2.04944 0.00353 0.00000 0.00765 0.00765 2.05709 R6 2.68058 0.01415 0.00000 -0.02332 -0.02554 2.65503 R7 2.04893 0.00319 0.00000 0.00732 0.00732 2.05625 R8 3.57119 -0.00687 0.00000 0.11575 0.11633 3.68753 R9 2.04485 0.00383 0.00000 0.00727 0.00727 2.05212 R10 2.03196 0.00479 0.00000 0.00846 0.00799 2.03995 R11 4.01767 0.01039 0.00000 0.05609 0.05633 4.07400 R12 2.70968 0.01058 0.00000 -0.02953 -0.02801 2.68167 R13 3.88026 0.00774 0.00000 0.02645 0.02599 3.90625 R14 2.02928 0.00758 0.00000 0.00798 0.00798 2.03726 R15 2.02279 0.00317 0.00000 0.00507 0.00511 2.02789 R16 3.98900 0.00409 0.00000 0.02107 0.02037 4.00937 R17 2.03319 0.01021 0.00000 0.01037 0.01037 2.04355 R18 2.02889 0.00710 0.00000 0.00745 0.00745 2.03634 R19 3.71940 -0.00474 0.00000 0.12954 0.13008 3.84948 A1 2.15369 -0.00040 0.00000 0.00964 0.01026 2.16395 A2 2.03997 -0.00422 0.00000 0.01549 0.01413 2.05409 A3 1.99801 -0.00022 0.00000 -0.00276 -0.00343 1.99457 A4 2.20788 -0.00514 0.00000 -0.01252 -0.01256 2.19532 A5 2.05456 0.00220 0.00000 0.00732 0.00680 2.06136 A6 2.02034 0.00284 0.00000 0.00400 0.00362 2.02396 A7 2.20423 -0.00592 0.00000 -0.01071 -0.01339 2.19084 A8 2.02243 0.00366 0.00000 0.00417 0.00507 2.02751 A9 2.05604 0.00214 0.00000 0.00532 0.00633 2.06238 A10 1.72089 0.01475 0.00000 0.00687 0.00760 1.72849 A11 2.03834 -0.00469 0.00000 0.01345 0.01367 2.05201 A12 2.14800 0.00156 0.00000 0.01378 0.01241 2.16041 A13 1.51989 0.01270 0.00000 0.01192 0.01280 1.53269 A14 1.95246 -0.00830 0.00000 -0.01165 -0.01185 1.94060 A15 2.00599 -0.00266 0.00000 -0.00733 -0.00771 1.99827 A16 1.62331 -0.00718 0.00000 -0.00275 -0.00290 1.62041 A17 1.96119 0.00585 0.00000 -0.04960 -0.04955 1.91164 A18 1.97150 -0.00981 0.00000 -0.00582 -0.00342 1.96809 A19 1.63052 0.00805 0.00000 -0.03033 -0.03158 1.59893 A20 1.75122 -0.01072 0.00000 -0.00147 0.00066 1.75189 A21 2.02262 -0.00255 0.00000 0.01345 0.01293 2.03555 A22 2.07028 0.00232 0.00000 0.02364 0.02273 2.09301 A23 1.27585 0.00788 0.00000 -0.02696 -0.02769 1.24816 A24 2.05706 0.00887 0.00000 -0.03209 -0.03255 2.02451 A25 2.09547 -0.00294 0.00000 -0.01015 -0.01112 2.08435 A26 1.96883 -0.00678 0.00000 -0.05859 -0.06215 1.90668 A27 1.89330 0.00171 0.00000 0.09690 0.09978 1.99308 A28 2.25774 -0.00677 0.00000 -0.06145 -0.07232 2.18543 A29 1.01635 0.00784 0.00000 0.05831 0.06482 1.08117 A30 1.98217 0.01222 0.00000 0.03116 0.01542 1.99759 A31 1.96184 0.00030 0.00000 0.04014 0.03989 2.00173 A32 1.17947 -0.00500 0.00000 0.05453 0.05451 1.23397 A33 1.70518 0.01495 0.00000 0.01311 0.01389 1.71907 A34 1.43961 0.00179 0.00000 -0.05339 -0.05341 1.38621 A35 1.97654 -0.00669 0.00000 -0.01225 -0.01295 1.96359 A36 1.44465 0.00628 0.00000 -0.04091 -0.04083 1.40382 A37 1.52209 0.00828 0.00000 -0.02578 -0.02576 1.49633 A38 2.04635 -0.00856 0.00000 -0.04297 -0.04627 2.00008 A39 1.50317 0.01024 0.00000 0.02471 0.02463 1.52780 A40 1.64658 0.00943 0.00000 -0.05717 -0.06433 1.58225 D1 0.66767 0.01163 0.00000 -0.09509 -0.09534 0.57233 D2 -2.50573 0.00797 0.00000 -0.14295 -0.14349 -2.64922 D3 -2.94600 -0.00021 0.00000 -0.04148 -0.04139 -2.98739 D4 0.16378 -0.00388 0.00000 -0.08934 -0.08954 0.07424 D5 -1.64574 -0.01915 0.00000 0.01984 0.01954 -1.62620 D6 1.95775 -0.00659 0.00000 -0.03697 -0.03690 1.92085 D7 0.04532 0.00134 0.00000 -0.01382 -0.01503 0.03029 D8 -3.13051 -0.00293 0.00000 -0.05709 -0.05793 3.09475 D9 -3.06501 0.00495 0.00000 0.03316 0.03215 -3.03286 D10 0.04236 0.00067 0.00000 -0.01011 -0.01075 0.03160 D11 0.89706 0.00220 0.00000 0.03807 0.03799 0.93505 D12 2.98955 -0.00017 0.00000 0.03479 0.03517 3.02471 D13 -0.62035 -0.01501 0.00000 0.08109 0.08085 -0.53950 D14 1.38559 0.00132 0.00000 0.03233 0.03224 1.41782 D15 -2.20971 0.00653 0.00000 0.08212 0.08170 -2.12801 D16 -0.11723 0.00415 0.00000 0.07884 0.07888 -0.03835 D17 2.55606 -0.01069 0.00000 0.12514 0.12456 2.68062 D18 -1.72119 0.00565 0.00000 0.07638 0.07595 -1.64524 D19 -0.89448 -0.00552 0.00000 -0.00660 -0.00579 -0.90027 D20 -2.98928 -0.00378 0.00000 -0.00409 -0.00316 -2.99244 D21 -3.04987 -0.00492 0.00000 -0.02107 -0.02078 -3.07065 D22 1.13852 -0.00318 0.00000 -0.01856 -0.01815 1.12037 D23 -0.36979 0.00218 0.00000 -0.02138 -0.02306 -0.39286 D24 -1.46073 -0.00586 0.00000 -0.10514 -0.10312 -1.56385 D25 2.33453 0.00145 0.00000 -0.26178 -0.25697 2.07756 D26 0.15383 0.00091 0.00000 -0.02548 -0.02754 0.12629 D27 -0.93711 -0.00713 0.00000 -0.10924 -0.10759 -1.04470 D28 2.85815 0.00018 0.00000 -0.26588 -0.26144 2.59671 D29 1.48234 0.00464 0.00000 -0.05525 -0.05739 1.42495 D30 0.39140 -0.00339 0.00000 -0.13901 -0.13744 0.25397 D31 -2.09652 0.00391 0.00000 -0.29565 -0.29129 -2.38781 D32 -2.11234 -0.00327 0.00000 0.00220 -0.00025 -2.11259 D33 3.07991 -0.01130 0.00000 -0.08156 -0.08030 2.99960 D34 0.59198 -0.00400 0.00000 -0.23820 -0.23416 0.35782 D35 1.83907 -0.00587 0.00000 0.01267 0.01273 1.85180 D36 -2.72879 0.00267 0.00000 0.18377 0.17903 -2.54976 D37 -0.93723 -0.00111 0.00000 0.23383 0.23961 -0.69763 D38 -0.83410 -0.00022 0.00000 -0.04036 -0.04093 -0.87503 D39 2.27568 -0.00389 0.00000 -0.08822 -0.08908 2.18660 D40 0.59391 -0.00396 0.00000 0.05209 0.05411 0.64802 D41 2.49301 0.00242 0.00000 0.16996 0.17192 2.66494 D42 -1.83175 0.00288 0.00000 0.21401 0.21515 -1.61661 D43 -1.55021 -0.00265 0.00000 0.04730 0.04859 -1.50161 D44 0.34889 0.00373 0.00000 0.16517 0.16640 0.51530 D45 2.30731 0.00419 0.00000 0.20921 0.20963 2.51694 D46 2.75265 -0.00286 0.00000 0.07278 0.07325 2.82591 D47 -1.63143 0.00352 0.00000 0.19064 0.19106 -1.44037 D48 0.32699 0.00398 0.00000 0.23469 0.23429 0.56128 D49 1.20008 -0.00100 0.00000 0.00647 0.00694 1.20702 D50 -0.95531 -0.00040 0.00000 -0.00800 -0.00805 -0.96336 D51 1.24334 -0.00412 0.00000 0.00296 0.00257 1.24591 D52 -0.85146 -0.00238 0.00000 0.00547 0.00521 -0.84625 D53 -2.94528 0.00040 0.00000 0.01603 0.01530 -2.92998 D54 0.20215 0.00397 0.00000 -0.03914 -0.04073 0.16142 D55 2.05428 0.00644 0.00000 -0.07301 -0.07505 1.97923 D56 -1.54040 -0.00147 0.00000 -0.01556 -0.01792 -1.55832 Item Value Threshold Converged? Maximum Force 0.045012 0.000450 NO RMS Force 0.007818 0.000300 NO Maximum Displacement 0.311442 0.001800 NO RMS Displacement 0.059656 0.001200 NO Predicted change in Energy=-2.626573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022415 0.150872 0.058711 2 6 0 -0.002443 -0.092409 1.442382 3 6 0 1.139088 -0.130807 2.249560 4 6 0 2.454635 0.102066 1.814726 5 6 0 2.192911 1.837770 0.962308 6 6 0 1.120370 1.836988 0.033092 7 1 0 -0.955194 -0.193049 1.959209 8 1 0 0.969854 -0.288043 3.312875 9 1 0 0.758693 -0.150388 -0.615754 10 1 0 -0.989356 0.296709 -0.414269 11 1 0 3.232902 0.149365 2.570581 12 1 0 2.808649 -0.130486 0.821800 13 1 0 3.189055 1.819812 0.550462 14 1 0 2.039951 2.212955 1.955996 15 1 0 1.407509 1.570903 -0.974966 16 1 0 0.237691 2.451203 0.102418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405037 0.000000 3 C 2.495646 1.398608 0.000000 4 C 3.036733 2.492728 1.404983 0.000000 5 C 2.927419 2.962372 2.577375 1.951355 0.000000 6 C 2.037058 2.639959 2.964001 2.822134 1.419080 7 H 2.144819 1.088564 2.115229 3.425624 3.876674 8 H 3.430280 2.117162 1.088118 2.145043 3.397075 9 H 1.075077 2.195134 2.890520 2.974422 2.915482 10 H 1.086256 2.138355 3.436426 4.106991 3.794293 11 H 4.111761 3.434930 2.136728 1.085934 2.553201 12 H 2.945571 2.879029 2.196801 1.079495 2.067101 13 H 3.652495 3.825934 3.300639 2.255745 1.078073 14 H 3.479257 3.122480 2.528034 2.155869 1.073116 15 H 2.264876 3.255479 3.655877 3.322099 2.107393 16 H 2.315402 2.884984 3.476997 3.655856 2.222295 6 7 8 9 10 6 C 0.000000 7 H 3.484099 0.000000 8 H 3.910932 2.355258 0.000000 9 H 2.121669 3.093487 3.936707 0.000000 10 H 2.650195 2.423722 4.251122 1.815535 0.000000 11 H 3.708061 4.246312 2.421510 4.045280 5.172862 12 H 2.709853 3.932445 3.100233 2.503852 4.016865 13 H 2.132469 4.817777 4.122964 3.338923 4.550787 14 H 2.164380 3.841843 3.039938 3.720338 4.297308 15 H 1.081402 4.159720 4.693911 1.874257 2.771806 16 H 1.077583 3.444229 4.283288 2.748725 2.532677 11 12 13 14 15 11 H 0.000000 12 H 1.821137 0.000000 13 H 2.621678 2.005491 0.000000 14 H 2.461554 2.714593 1.857559 0.000000 15 H 4.233643 2.843640 2.358557 3.066391 0.000000 16 H 4.512379 3.713818 3.051220 2.596277 1.817734 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.582047 0.016977 0.418658 2 6 0 0.953474 -1.060022 -0.228720 3 6 0 -0.413856 -1.351691 -0.190742 4 6 0 -1.392044 -0.594059 0.474928 5 6 0 -1.015791 1.151471 -0.312058 6 6 0 0.353994 1.510961 -0.221264 7 1 0 1.557799 -1.692146 -0.876934 8 1 0 -0.740150 -2.200807 -0.787848 9 1 0 1.259017 0.423684 1.359951 10 1 0 2.625495 0.207381 0.184317 11 1 0 -2.430839 -0.874792 0.328828 12 1 0 -1.203644 -0.028376 1.374827 13 1 0 -1.689907 1.639617 0.373158 14 1 0 -1.400508 0.734471 -1.222926 15 1 0 0.612637 2.046937 0.681656 16 1 0 1.003145 1.702205 -1.059843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2926686 4.1437306 2.4355263 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2650512835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.523771580 A.U. after 14 cycles Convg = 0.3523D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021725370 0.024684643 0.008300495 2 6 0.012763761 -0.020237491 0.023981108 3 6 -0.028539835 -0.024071750 -0.004993363 4 6 -0.008580062 0.019237936 -0.024479700 5 6 0.000666446 -0.014715520 0.022754190 6 6 -0.016084997 -0.017379026 -0.019343049 7 1 -0.001298293 0.002563834 -0.000719944 8 1 0.001186603 0.003284975 0.001220546 9 1 -0.002190931 -0.022660940 0.000044365 10 1 0.000388175 0.003590407 -0.002484053 11 1 0.002899791 0.003537150 -0.001344594 12 1 0.000591858 -0.026389124 0.002592587 13 1 0.005155265 0.014125070 0.000696147 14 1 0.003796353 0.025564362 -0.002110395 15 1 0.003965271 0.018094402 -0.007826152 16 1 0.003555225 0.010771073 0.003711811 ------------------------------------------------------------------- Cartesian Forces: Max 0.028539835 RMS 0.013815220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028000377 RMS 0.005672871 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 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00171 0.01607 0.01761 0.01776 0.02067 Eigenvalues --- 0.03174 0.03403 0.04181 0.04329 0.04525 Eigenvalues --- 0.05192 0.05397 0.05745 0.06092 0.06860 Eigenvalues --- 0.07412 0.07817 0.08347 0.09295 0.09455 Eigenvalues --- 0.10084 0.10173 0.10823 0.15235 0.15963 Eigenvalues --- 0.15970 0.16709 0.18766 0.30359 0.31515 Eigenvalues --- 0.33677 0.34526 0.36015 0.36015 0.36247 Eigenvalues --- 0.36247 0.37218 0.37229 0.37230 0.37231 Eigenvalues --- 0.38873 0.428071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D31 D25 D28 D37 D1 1 0.32194 0.26454 0.25068 -0.22462 0.22058 D13 D48 D42 D2 D17 1 -0.20686 -0.20392 -0.20256 0.20151 -0.18768 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05153 0.05153 0.02180 0.00171 2 R2 -0.00758 -0.00758 0.00101 0.01607 3 R3 -0.00128 -0.00128 0.00071 0.01761 4 R4 -0.04396 -0.04396 -0.00070 0.01776 5 R5 -0.00235 -0.00235 0.00039 0.02067 6 R6 0.04971 0.04971 0.00121 0.03174 7 R7 -0.00257 -0.00257 0.00465 0.03403 8 R8 -0.14064 -0.14064 -0.01260 0.04181 9 R9 -0.00143 -0.00143 0.00333 0.04329 10 R10 -0.00393 -0.00393 0.00366 0.04525 11 R11 0.03875 0.03875 -0.00536 0.05192 12 R12 0.04579 0.04579 0.00238 0.05397 13 R13 0.07175 0.07175 0.00123 0.05745 14 R14 0.00384 0.00384 0.00313 0.06092 15 R15 0.00134 0.00134 0.00257 0.06860 16 R16 0.03134 0.03134 -0.00166 0.07412 17 R17 0.00543 0.00543 0.00196 0.07817 18 R18 0.00361 0.00361 0.00402 0.08347 19 R19 -0.16411 -0.16411 -0.00398 0.09295 20 A1 -0.01755 -0.01755 0.00605 0.09455 21 A2 -0.02556 -0.02556 0.00171 0.10084 22 A3 -0.01171 -0.01171 0.00126 0.10173 23 A4 -0.01326 -0.01326 0.00233 0.10823 24 A5 0.00283 0.00283 -0.00668 0.15235 25 A6 0.00919 0.00919 0.00301 0.15963 26 A7 -0.01580 -0.01580 0.00009 0.15970 27 A8 0.01088 0.01088 0.01080 0.16709 28 A9 0.00368 0.00368 -0.00204 0.18766 29 A10 0.05233 0.05233 -0.00058 0.30359 30 A11 -0.02531 -0.02531 -0.00151 0.31515 31 A12 -0.01611 -0.01611 0.00464 0.33677 32 A13 0.04226 0.04226 0.00394 0.34526 33 A14 -0.01731 -0.01731 0.00024 0.36015 34 A15 -0.01449 -0.01449 0.00030 0.36015 35 A16 -0.01386 -0.01386 0.00063 0.36247 36 A17 0.10265 0.10265 0.00059 0.36247 37 A18 -0.01607 -0.01607 0.00100 0.37218 38 A19 0.06424 0.06424 0.00201 0.37229 39 A20 -0.03350 -0.03350 -0.00067 0.37230 40 A21 -0.02311 -0.02311 0.00252 0.37231 41 A22 -0.01369 -0.01369 0.00573 0.38873 42 A23 0.07872 0.07872 -0.01417 0.42807 43 A24 0.08791 0.08791 0.000001000.00000 44 A25 -0.01773 -0.01773 0.000001000.00000 45 A26 0.05138 0.05138 0.000001000.00000 46 A27 -0.05957 -0.05957 0.000001000.00000 47 A28 0.03097 0.03097 0.000001000.00000 48 A29 0.00036 0.00036 0.000001000.00000 49 A30 0.03750 0.03750 0.000001000.00000 50 A31 -0.05342 -0.05342 0.000001000.00000 51 A32 -0.09509 -0.09509 0.000001000.00000 52 A33 0.06503 0.06503 0.000001000.00000 53 A34 0.09187 0.09187 0.000001000.00000 54 A35 -0.02290 -0.02290 0.000001000.00000 55 A36 0.10203 0.10203 0.000001000.00000 56 A37 0.08755 0.08755 0.000001000.00000 57 A38 0.01681 0.01681 0.000001000.00000 58 A39 0.03898 0.03898 0.000001000.00000 59 A40 0.09835 0.09835 0.000001000.00000 60 D1 0.22058 0.22058 0.000001000.00000 61 D2 0.20151 0.20151 0.000001000.00000 62 D3 0.06287 0.06287 0.000001000.00000 63 D4 0.04379 0.04379 0.000001000.00000 64 D5 -0.14273 -0.14273 0.000001000.00000 65 D6 0.01312 0.01312 0.000001000.00000 66 D7 0.01378 0.01378 0.000001000.00000 67 D8 -0.00532 -0.00532 0.000001000.00000 68 D9 0.03273 0.03273 0.000001000.00000 69 D10 0.01362 0.01362 0.000001000.00000 70 D11 -0.05089 -0.05089 0.000001000.00000 71 D12 -0.04808 -0.04808 0.000001000.00000 72 D13 -0.20686 -0.20686 0.000001000.00000 73 D14 -0.05495 -0.05495 0.000001000.00000 74 D15 -0.03171 -0.03171 0.000001000.00000 75 D16 -0.02890 -0.02890 0.000001000.00000 76 D17 -0.18768 -0.18768 0.000001000.00000 77 D18 -0.03577 -0.03577 0.000001000.00000 78 D19 -0.03126 -0.03126 0.000001000.00000 79 D20 -0.03314 -0.03314 0.000001000.00000 80 D21 -0.02409 -0.02409 0.000001000.00000 81 D22 -0.02596 -0.02596 0.000001000.00000 82 D23 0.06756 0.06756 0.000001000.00000 83 D24 0.06095 0.06095 0.000001000.00000 84 D25 0.26454 0.26454 0.000001000.00000 85 D26 0.05371 0.05371 0.000001000.00000 86 D27 0.04710 0.04710 0.000001000.00000 87 D28 0.25068 0.25068 0.000001000.00000 88 D29 0.12497 0.12497 0.000001000.00000 89 D30 0.11836 0.11836 0.000001000.00000 90 D31 0.32194 0.32194 0.000001000.00000 91 D32 -0.02555 -0.02555 0.000001000.00000 92 D33 -0.03216 -0.03216 0.000001000.00000 93 D34 0.17142 0.17142 0.000001000.00000 94 D35 -0.05454 -0.05454 0.000001000.00000 95 D36 -0.14597 -0.14597 0.000001000.00000 96 D37 -0.22462 -0.22462 0.000001000.00000 97 D38 0.06782 0.06782 0.000001000.00000 98 D39 0.04875 0.04875 0.000001000.00000 99 D40 -0.10022 -0.10022 0.000001000.00000 100 D41 -0.14467 -0.14467 0.000001000.00000 101 D42 -0.20256 -0.20256 0.000001000.00000 102 D43 -0.07936 -0.07936 0.000001000.00000 103 D44 -0.12382 -0.12382 0.000001000.00000 104 D45 -0.18171 -0.18171 0.000001000.00000 105 D46 -0.10157 -0.10157 0.000001000.00000 106 D47 -0.14603 -0.14603 0.000001000.00000 107 D48 -0.20392 -0.20392 0.000001000.00000 108 D49 -0.01003 -0.01003 0.000001000.00000 109 D50 -0.00285 -0.00285 0.000001000.00000 110 D51 -0.04458 -0.04458 0.000001000.00000 111 D52 -0.04646 -0.04646 0.000001000.00000 112 D53 -0.02335 -0.02335 0.000001000.00000 113 D54 0.08554 0.08554 0.000001000.00000 114 D55 0.14295 0.14295 0.000001000.00000 115 D56 -0.00757 -0.00757 0.000001000.00000 RFO step: Lambda0=2.267350727D-02 Lambda=-7.71430121D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.05392061 RMS(Int)= 0.00656863 Iteration 2 RMS(Cart)= 0.00460334 RMS(Int)= 0.00158000 Iteration 3 RMS(Cart)= 0.00004939 RMS(Int)= 0.00157887 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00157887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65513 0.01020 0.00000 -0.03272 -0.03209 2.62304 R2 2.03160 0.00307 0.00000 0.00746 0.00986 2.04147 R3 2.05273 0.00122 0.00000 0.00223 0.00223 2.05495 R4 2.64299 -0.02800 0.00000 0.01509 0.01454 2.65753 R5 2.05709 0.00056 0.00000 0.00238 0.00238 2.05947 R6 2.65503 0.01114 0.00000 -0.03007 -0.03133 2.62370 R7 2.05625 0.00054 0.00000 0.00256 0.00256 2.05881 R8 3.68753 -0.00133 0.00000 0.13057 0.13072 3.81825 R9 2.05212 0.00130 0.00000 0.00249 0.00249 2.05461 R10 2.03995 0.00044 0.00000 0.00228 0.00204 2.04199 R11 4.07400 0.01079 0.00000 0.04020 0.04081 4.11482 R12 2.68167 0.00692 0.00000 -0.03452 -0.03405 2.64762 R13 3.90625 0.00881 0.00000 0.01366 0.01330 3.91955 R14 2.03726 0.00426 0.00000 0.00121 0.00121 2.03847 R15 2.02789 0.00022 0.00000 -0.00009 -0.00014 2.02776 R16 4.00937 0.00585 0.00000 0.02413 0.02366 4.03303 R17 2.04355 0.00390 0.00000 -0.00085 -0.00085 2.04270 R18 2.03634 0.00346 0.00000 0.00043 0.00043 2.03677 R19 3.84948 0.00101 0.00000 0.14541 0.14487 3.99435 A1 2.16395 0.00020 0.00000 0.00551 0.00397 2.16791 A2 2.05409 -0.00323 0.00000 0.01926 0.01836 2.07246 A3 1.99457 -0.00027 0.00000 0.00344 0.00307 1.99764 A4 2.19532 -0.00462 0.00000 -0.00501 -0.00563 2.18968 A5 2.06136 0.00069 0.00000 0.00013 0.00028 2.06164 A6 2.02396 0.00372 0.00000 0.00333 0.00353 2.02749 A7 2.19084 -0.00589 0.00000 -0.00445 -0.00708 2.18375 A8 2.02751 0.00449 0.00000 0.00296 0.00416 2.03167 A9 2.06238 0.00114 0.00000 0.00018 0.00145 2.06382 A10 1.72849 0.01197 0.00000 -0.01065 -0.01034 1.71815 A11 2.05201 -0.00341 0.00000 0.01887 0.01928 2.07129 A12 2.16041 0.00077 0.00000 0.00416 0.00187 2.16228 A13 1.53269 0.01080 0.00000 -0.00093 -0.00039 1.53230 A14 1.94060 -0.00715 0.00000 -0.00306 -0.00327 1.93733 A15 1.99827 -0.00154 0.00000 0.00248 0.00183 2.00010 A16 1.62041 -0.00569 0.00000 0.00273 0.00283 1.62325 A17 1.91164 0.00403 0.00000 -0.06052 -0.06062 1.85103 A18 1.96809 -0.00648 0.00000 0.00371 0.00420 1.97228 A19 1.59893 0.00577 0.00000 -0.03820 -0.03874 1.56019 A20 1.75189 -0.00705 0.00000 0.01472 0.01563 1.76752 A21 2.03555 -0.00163 0.00000 0.02080 0.02081 2.05636 A22 2.09301 0.00136 0.00000 0.01111 0.00988 2.10289 A23 1.24816 0.00697 0.00000 -0.03616 -0.03638 1.21178 A24 2.02451 0.00581 0.00000 -0.04780 -0.04794 1.97657 A25 2.08435 -0.00213 0.00000 -0.00328 -0.00516 2.07919 A26 1.90668 -0.00621 0.00000 -0.06136 -0.06335 1.84334 A27 1.99308 -0.00046 0.00000 0.06197 0.06239 2.05547 A28 2.18543 -0.00288 0.00000 -0.04428 -0.05099 2.13443 A29 1.08117 0.00762 0.00000 0.04151 0.04576 1.12693 A30 1.99759 0.00765 0.00000 -0.00925 -0.02009 1.97750 A31 2.00173 0.00024 0.00000 0.03847 0.03722 2.03895 A32 1.23397 -0.00231 0.00000 0.06165 0.06140 1.29538 A33 1.71907 0.01174 0.00000 -0.01540 -0.01569 1.70338 A34 1.38621 0.00206 0.00000 -0.05446 -0.05418 1.33203 A35 1.96359 -0.00609 0.00000 -0.00305 -0.00293 1.96067 A36 1.40382 0.00515 0.00000 -0.05219 -0.05190 1.35192 A37 1.49633 0.00647 0.00000 -0.03994 -0.03938 1.45695 A38 2.00008 -0.00679 0.00000 -0.03210 -0.03442 1.96566 A39 1.52780 0.00737 0.00000 -0.00276 -0.00216 1.52563 A40 1.58225 0.00700 0.00000 -0.06430 -0.06619 1.51606 D1 0.57233 0.00958 0.00000 -0.12565 -0.12584 0.44649 D2 -2.64922 0.00638 0.00000 -0.14981 -0.15031 -2.79953 D3 -2.98739 0.00015 0.00000 -0.04492 -0.04428 -3.03167 D4 0.07424 -0.00305 0.00000 -0.06908 -0.06875 0.00549 D5 -1.62620 -0.01561 0.00000 0.05575 0.05637 -1.56983 D6 1.92085 -0.00582 0.00000 -0.02590 -0.02536 1.89549 D7 0.03029 0.00071 0.00000 -0.01485 -0.01555 0.01474 D8 3.09475 -0.00306 0.00000 -0.03527 -0.03579 3.05896 D9 -3.03286 0.00396 0.00000 0.00897 0.00862 -3.02424 D10 0.03160 0.00019 0.00000 -0.01145 -0.01162 0.01999 D11 0.93505 0.00154 0.00000 0.03922 0.03946 0.97451 D12 3.02471 -0.00059 0.00000 0.03718 0.03744 3.06215 D13 -0.53950 -0.01262 0.00000 0.10880 0.10871 -0.43080 D14 1.41782 0.00013 0.00000 0.03495 0.03479 1.45262 D15 -2.12801 0.00525 0.00000 0.05990 0.05994 -2.06808 D16 -0.03835 0.00313 0.00000 0.05786 0.05792 0.01957 D17 2.68062 -0.00890 0.00000 0.12948 0.12918 2.80980 D18 -1.64524 0.00385 0.00000 0.05564 0.05527 -1.58997 D19 -0.90027 -0.00386 0.00000 0.01732 0.01851 -0.88177 D20 -2.99244 -0.00315 0.00000 0.01214 0.01332 -2.97911 D21 -3.07065 -0.00353 0.00000 0.00287 0.00351 -3.06714 D22 1.12037 -0.00282 0.00000 -0.00230 -0.00168 1.11870 D23 -0.39286 0.00208 0.00000 -0.04377 -0.04413 -0.43698 D24 -1.56385 -0.00420 0.00000 -0.08079 -0.07913 -1.64298 D25 2.07756 0.00265 0.00000 -0.22215 -0.21952 1.85804 D26 0.12629 -0.00006 0.00000 -0.04507 -0.04606 0.08023 D27 -1.04470 -0.00634 0.00000 -0.08210 -0.08107 -1.12577 D28 2.59671 0.00051 0.00000 -0.22345 -0.22146 2.37525 D29 1.42495 0.00435 0.00000 -0.07760 -0.07853 1.34642 D30 0.25397 -0.00192 0.00000 -0.11463 -0.11354 0.14043 D31 -2.38781 0.00493 0.00000 -0.25599 -0.25393 -2.64174 D32 -2.11259 -0.00260 0.00000 -0.00143 -0.00212 -2.11472 D33 2.99960 -0.00888 0.00000 -0.03846 -0.03713 2.96247 D34 0.35782 -0.00203 0.00000 -0.17982 -0.17752 0.18031 D35 1.85180 -0.00306 0.00000 0.04138 0.04191 1.89371 D36 -2.54976 0.00068 0.00000 0.14821 0.14563 -2.40413 D37 -0.69763 0.00016 0.00000 0.21067 0.21039 -0.48724 D38 -0.87503 -0.00068 0.00000 -0.05006 -0.05011 -0.92514 D39 2.18660 -0.00388 0.00000 -0.07422 -0.07458 2.11202 D40 0.64802 -0.00038 0.00000 0.07981 0.08131 0.72934 D41 2.66494 0.00154 0.00000 0.14194 0.14321 2.80815 D42 -1.61661 0.00143 0.00000 0.18317 0.18457 -1.43203 D43 -1.50161 0.00078 0.00000 0.07533 0.07619 -1.42543 D44 0.51530 0.00269 0.00000 0.13746 0.13808 0.65338 D45 2.51694 0.00259 0.00000 0.17869 0.17945 2.69639 D46 2.82591 0.00010 0.00000 0.09173 0.09210 2.91801 D47 -1.44037 0.00201 0.00000 0.15386 0.15399 -1.28637 D48 0.56128 0.00191 0.00000 0.19509 0.19536 0.75664 D49 1.20702 -0.00055 0.00000 0.01238 0.01280 1.21982 D50 -0.96336 -0.00022 0.00000 -0.00207 -0.00219 -0.96555 D51 1.24591 -0.00383 0.00000 0.01840 0.01886 1.26478 D52 -0.84625 -0.00312 0.00000 0.01323 0.01368 -0.83257 D53 -2.92998 -0.00052 0.00000 0.01346 0.01316 -2.91682 D54 0.16142 0.00098 0.00000 -0.06800 -0.06868 0.09273 D55 1.97923 0.00325 0.00000 -0.10184 -0.10309 1.87614 D56 -1.55832 -0.00371 0.00000 -0.02567 -0.02668 -1.58500 Item Value Threshold Converged? Maximum Force 0.028000 0.000450 NO RMS Force 0.005673 0.000300 NO Maximum Displacement 0.284979 0.001800 NO RMS Displacement 0.055623 0.001200 NO Predicted change in Energy= 3.958196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001941 0.097513 0.055890 2 6 0 -0.007302 -0.094323 1.430593 3 6 0 1.129094 -0.118092 2.258678 4 6 0 2.436017 0.063934 1.826839 5 6 0 2.204052 1.858301 0.927409 6 6 0 1.127702 1.886323 0.030938 7 1 0 -0.971557 -0.140650 1.936348 8 1 0 0.946587 -0.200059 3.329625 9 1 0 0.839823 -0.136825 -0.584486 10 1 0 -0.947559 0.199441 -0.464277 11 1 0 3.230341 0.099561 2.568391 12 1 0 2.770518 -0.134015 0.818588 13 1 0 3.198025 1.768705 0.518008 14 1 0 2.083483 2.210001 1.933984 15 1 0 1.334359 1.684074 -1.010621 16 1 0 0.206376 2.399571 0.253222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388054 0.000000 3 C 2.483794 1.406303 0.000000 4 C 3.010335 2.480296 1.388404 0.000000 5 C 2.951137 2.992661 2.614181 2.020529 0.000000 6 C 2.113718 2.677728 2.996749 2.873682 1.401062 7 H 2.130854 1.089826 2.125357 3.415466 3.885647 8 H 3.420270 2.127771 1.089475 2.132243 3.404219 9 H 1.080297 2.186315 2.857903 2.898729 2.850873 10 H 1.087434 2.135629 3.439157 4.088540 3.823775 11 H 4.090872 3.437224 2.135072 1.087253 2.615198 12 H 2.881030 2.844717 2.183663 1.080576 2.074138 13 H 3.636123 3.818089 3.297030 2.280337 1.078712 14 H 3.510365 3.151935 2.536987 2.177468 1.073044 15 H 2.330227 3.304886 3.738750 3.448142 2.131356 16 H 2.319527 2.766110 3.348416 3.592042 2.176742 6 7 8 9 10 6 C 0.000000 7 H 3.485124 0.000000 8 H 3.907317 2.371503 0.000000 9 H 2.134187 3.104145 3.916078 0.000000 10 H 2.719838 2.424713 4.259235 1.822706 0.000000 11 H 3.748637 4.255952 2.425857 3.963722 5.163516 12 H 2.720479 3.905452 3.104254 2.386674 3.947282 13 H 2.130096 4.800284 4.104899 3.226090 4.540191 14 H 2.154035 3.854716 3.008112 3.660188 4.356744 15 H 1.080952 4.163110 4.747427 1.934381 2.776649 16 H 1.077810 3.266980 4.095149 2.745235 2.585913 11 12 13 14 15 11 H 0.000000 12 H 1.824227 0.000000 13 H 2.644079 1.973183 0.000000 14 H 2.484293 2.685244 1.855245 0.000000 15 H 4.349109 2.951949 2.411870 3.083583 0.000000 16 H 4.449091 3.648770 3.068886 2.526742 1.838908 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.562472 0.174373 0.453226 2 6 0 1.083174 -0.929013 -0.239239 3 6 0 -0.244756 -1.391467 -0.218569 4 6 0 -1.284883 -0.802107 0.487446 5 6 0 -1.153485 1.058676 -0.288928 6 6 0 0.146443 1.579517 -0.245510 7 1 0 1.757262 -1.434078 -0.930784 8 1 0 -0.477887 -2.225015 -0.880236 9 1 0 1.119476 0.562598 1.358807 10 1 0 2.586051 0.497260 0.278463 11 1 0 -2.288505 -1.203399 0.369862 12 1 0 -1.145354 -0.190189 1.367066 13 1 0 -1.859290 1.404381 0.449955 14 1 0 -1.519309 0.581360 -1.177615 15 1 0 0.413811 2.196434 0.600885 16 1 0 0.759957 1.670767 -1.126957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2335301 4.0879255 2.4193362 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6155124860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.519930451 A.U. after 15 cycles Convg = 0.4561D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014293319 0.010511674 0.002293105 2 6 0.007401392 -0.017421634 0.019598085 3 6 -0.022357946 -0.022110347 -0.001117432 4 6 -0.004422126 0.005267132 -0.015674938 5 6 -0.000482890 -0.001668958 0.006922374 6 6 -0.007756115 -0.002531095 -0.006798275 7 1 -0.000311435 0.002185559 -0.001258146 8 1 0.001227046 0.002519756 0.000022498 9 1 -0.003326003 -0.019165901 0.002572716 10 1 0.000918188 0.003592464 -0.001461435 11 1 0.001540519 0.003710375 -0.001386704 12 1 -0.000887570 -0.023410620 0.003734970 13 1 0.005176805 0.012426089 0.000631694 14 1 0.004313834 0.021898815 -0.001939518 15 1 0.002381668 0.014864071 -0.005144969 16 1 0.002291313 0.009332621 -0.000994024 ------------------------------------------------------------------- Cartesian Forces: Max 0.023410620 RMS 0.009720219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020587324 RMS 0.004946214 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 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00349 0.01599 0.01771 0.01785 0.02099 Eigenvalues --- 0.03080 0.03639 0.03936 0.04197 0.04378 Eigenvalues --- 0.05113 0.05333 0.05735 0.06057 0.06780 Eigenvalues --- 0.07570 0.07791 0.08097 0.09342 0.09665 Eigenvalues --- 0.10013 0.10154 0.10583 0.15235 0.15934 Eigenvalues --- 0.15953 0.16551 0.18643 0.30798 0.31909 Eigenvalues --- 0.33904 0.34699 0.36015 0.36016 0.36247 Eigenvalues --- 0.36247 0.37226 0.37229 0.37231 0.37256 Eigenvalues --- 0.38900 0.428001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D31 D1 D25 D13 D28 1 0.31041 0.25348 0.24569 -0.24264 0.22682 D2 D17 D37 D42 D5 1 0.20707 -0.19764 -0.18960 -0.18355 -0.18338 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05487 0.05487 0.02291 0.00349 2 R2 -0.00789 -0.00789 0.00082 0.01599 3 R3 0.00048 0.00048 0.00045 0.01771 4 R4 -0.06103 -0.06103 -0.00141 0.01785 5 R5 -0.00098 -0.00098 0.00072 0.02099 6 R6 0.05571 0.05571 -0.00416 0.03080 7 R7 -0.00129 -0.00129 -0.00566 0.03639 8 R8 -0.13003 -0.13003 -0.01011 0.03936 9 R9 0.00032 0.00032 0.00330 0.04197 10 R10 -0.00452 -0.00452 0.00286 0.04378 11 R11 0.08208 0.08208 0.00421 0.05113 12 R12 0.04801 0.04801 0.00183 0.05333 13 R13 0.11540 0.11540 -0.00096 0.05735 14 R14 0.00762 0.00762 0.00432 0.06057 15 R15 0.00254 0.00254 0.00104 0.06780 16 R16 0.05997 0.05997 -0.00226 0.07570 17 R17 0.00957 0.00957 -0.00080 0.07791 18 R18 0.00683 0.00683 0.00249 0.08097 19 R19 -0.15407 -0.15407 -0.00088 0.09342 20 A1 -0.01043 -0.01043 0.00043 0.09665 21 A2 -0.02522 -0.02522 0.00025 0.10013 22 A3 -0.01586 -0.01586 0.00193 0.10154 23 A4 -0.02059 -0.02059 -0.00303 0.10583 24 A5 0.00329 0.00329 -0.00748 0.15235 25 A6 0.01334 0.01334 0.00451 0.15934 26 A7 -0.02234 -0.02234 0.00062 0.15953 27 A8 0.01502 0.01502 0.00992 0.16551 28 A9 0.00365 0.00365 -0.00230 0.18643 29 A10 0.07336 0.07336 -0.00021 0.30798 30 A11 -0.02693 -0.02693 0.00116 0.31909 31 A12 -0.00993 -0.00993 0.00100 0.33904 32 A13 0.06327 0.06327 0.00231 0.34699 33 A14 -0.02789 -0.02789 -0.00008 0.36015 34 A15 -0.01871 -0.01871 -0.00030 0.36016 35 A16 -0.02105 -0.02105 0.00006 0.36247 36 A17 0.11620 0.11620 0.00012 0.36247 37 A18 -0.02130 -0.02130 0.00236 0.37226 38 A19 0.07212 0.07212 -0.00032 0.37229 39 A20 -0.04430 -0.04430 0.00055 0.37231 40 A21 -0.02271 -0.02271 0.00066 0.37256 41 A22 -0.00719 -0.00719 0.00447 0.38900 42 A23 0.09395 0.09395 -0.01077 0.42800 43 A24 0.10329 0.10329 0.000001000.00000 44 A25 -0.02056 -0.02056 0.000001000.00000 45 A26 0.04155 0.04155 0.000001000.00000 46 A27 -0.04108 -0.04108 0.000001000.00000 47 A28 0.02600 0.02600 0.000001000.00000 48 A29 0.02274 0.02274 0.000001000.00000 49 A30 0.06790 0.06790 0.000001000.00000 50 A31 -0.04831 -0.04831 0.000001000.00000 51 A32 -0.10306 -0.10306 0.000001000.00000 52 A33 0.09151 0.09151 0.000001000.00000 53 A34 0.09990 0.09990 0.000001000.00000 54 A35 -0.03715 -0.03715 0.000001000.00000 55 A36 0.11781 0.11781 0.000001000.00000 56 A37 0.10403 0.10403 0.000001000.00000 57 A38 0.00852 0.00852 0.000001000.00000 58 A39 0.05896 0.05896 0.000001000.00000 59 A40 0.10339 0.10339 0.000001000.00000 60 D1 0.25348 0.25348 0.000001000.00000 61 D2 0.20707 0.20707 0.000001000.00000 62 D3 0.06414 0.06414 0.000001000.00000 63 D4 0.01773 0.01773 0.000001000.00000 64 D5 -0.18338 -0.18338 0.000001000.00000 65 D6 0.00041 0.00041 0.000001000.00000 66 D7 0.01184 0.01184 0.000001000.00000 67 D8 -0.03295 -0.03295 0.000001000.00000 68 D9 0.05792 0.05792 0.000001000.00000 69 D10 0.01314 0.01314 0.000001000.00000 70 D11 -0.05289 -0.05289 0.000001000.00000 71 D12 -0.04803 -0.04803 0.000001000.00000 72 D13 -0.24264 -0.24264 0.000001000.00000 73 D14 -0.05904 -0.05904 0.000001000.00000 74 D15 -0.00789 -0.00789 0.000001000.00000 75 D16 -0.00303 -0.00303 0.000001000.00000 76 D17 -0.19764 -0.19764 0.000001000.00000 77 D18 -0.01404 -0.01404 0.000001000.00000 78 D19 -0.04109 -0.04109 0.000001000.00000 79 D20 -0.04582 -0.04582 0.000001000.00000 80 D21 -0.03930 -0.03930 0.000001000.00000 81 D22 -0.04404 -0.04404 0.000001000.00000 82 D23 0.07384 0.07384 0.000001000.00000 83 D24 0.03309 0.03309 0.000001000.00000 84 D25 0.24569 0.24569 0.000001000.00000 85 D26 0.05497 0.05497 0.000001000.00000 86 D27 0.01422 0.01422 0.000001000.00000 87 D28 0.22682 0.22682 0.000001000.00000 88 D29 0.13856 0.13856 0.000001000.00000 89 D30 0.09781 0.09781 0.000001000.00000 90 D31 0.31041 0.31041 0.000001000.00000 91 D32 -0.04010 -0.04010 0.000001000.00000 92 D33 -0.08085 -0.08085 0.000001000.00000 93 D34 0.13175 0.13175 0.000001000.00000 94 D35 -0.05712 -0.05712 0.000001000.00000 95 D36 -0.11708 -0.11708 0.000001000.00000 96 D37 -0.18960 -0.18960 0.000001000.00000 97 D38 0.07165 0.07165 0.000001000.00000 98 D39 0.02524 0.02524 0.000001000.00000 99 D40 -0.10494 -0.10494 0.000001000.00000 100 D41 -0.12189 -0.12189 0.000001000.00000 101 D42 -0.18355 -0.18355 0.000001000.00000 102 D43 -0.07548 -0.07548 0.000001000.00000 103 D44 -0.09242 -0.09242 0.000001000.00000 104 D45 -0.15408 -0.15408 0.000001000.00000 105 D46 -0.09666 -0.09666 0.000001000.00000 106 D47 -0.11360 -0.11360 0.000001000.00000 107 D48 -0.17526 -0.17526 0.000001000.00000 108 D49 -0.00720 -0.00720 0.000001000.00000 109 D50 -0.00541 -0.00541 0.000001000.00000 110 D51 -0.05982 -0.05982 0.000001000.00000 111 D52 -0.06455 -0.06455 0.000001000.00000 112 D53 -0.02593 -0.02593 0.000001000.00000 113 D54 0.09038 0.09038 0.000001000.00000 114 D55 0.15510 0.15510 0.000001000.00000 115 D56 -0.02356 -0.02356 0.000001000.00000 RFO step: Lambda0=2.471877762D-02 Lambda=-6.35521139D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.04511382 RMS(Int)= 0.00247362 Iteration 2 RMS(Cart)= 0.00214389 RMS(Int)= 0.00103066 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00103064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62304 0.00888 0.00000 -0.03226 -0.03166 2.59138 R2 2.04147 -0.00115 0.00000 0.00314 0.00465 2.04612 R3 2.05495 0.00024 0.00000 -0.00015 -0.00015 2.05480 R4 2.65753 -0.02059 0.00000 0.03103 0.03116 2.68869 R5 2.05947 -0.00040 0.00000 0.00030 0.00030 2.05977 R6 2.62370 0.00964 0.00000 -0.03150 -0.03195 2.59176 R7 2.05881 -0.00038 0.00000 0.00055 0.00055 2.05936 R8 3.81825 0.00606 0.00000 0.13236 0.13212 3.95036 R9 2.05461 0.00030 0.00000 0.00003 0.00003 2.05464 R10 2.04199 -0.00144 0.00000 0.00070 0.00095 2.04294 R11 4.11482 0.01305 0.00000 0.01460 0.01517 4.12999 R12 2.64762 0.00269 0.00000 -0.03574 -0.03587 2.61175 R13 3.91955 0.01046 0.00000 -0.00920 -0.00955 3.91000 R14 2.03847 0.00350 0.00000 -0.00222 -0.00222 2.03625 R15 2.02776 -0.00061 0.00000 -0.00141 -0.00137 2.02639 R16 4.03303 0.00855 0.00000 0.01672 0.01639 4.04942 R17 2.04270 0.00263 0.00000 -0.00452 -0.00452 2.03818 R18 2.03677 0.00228 0.00000 -0.00290 -0.00290 2.03386 R19 3.99435 0.00936 0.00000 0.14833 0.14765 4.14200 A1 2.16791 0.00122 0.00000 0.00170 -0.00176 2.16616 A2 2.07246 -0.00315 0.00000 0.01727 0.01670 2.08916 A3 1.99764 -0.00005 0.00000 0.00835 0.00820 2.00585 A4 2.18968 -0.00444 0.00000 0.00350 0.00262 2.19231 A5 2.06164 0.00065 0.00000 -0.00112 -0.00069 2.06095 A6 2.02749 0.00353 0.00000 -0.00215 -0.00173 2.02577 A7 2.18375 -0.00597 0.00000 0.00413 0.00211 2.18586 A8 2.03167 0.00422 0.00000 -0.00305 -0.00205 2.02962 A9 2.06382 0.00148 0.00000 -0.00056 0.00044 2.06427 A10 1.71815 0.01178 0.00000 -0.02484 -0.02485 1.69329 A11 2.07129 -0.00290 0.00000 0.01818 0.01840 2.08969 A12 2.16228 0.00093 0.00000 0.00012 -0.00305 2.15923 A13 1.53230 0.01135 0.00000 -0.01359 -0.01350 1.51880 A14 1.93733 -0.00681 0.00000 0.00591 0.00568 1.94301 A15 2.00010 -0.00085 0.00000 0.00869 0.00782 2.00792 A16 1.62325 -0.00527 0.00000 0.00751 0.00790 1.63115 A17 1.85103 0.00132 0.00000 -0.07059 -0.07088 1.78015 A18 1.97228 -0.00521 0.00000 0.00659 0.00598 1.97827 A19 1.56019 0.00480 0.00000 -0.04018 -0.04012 1.52007 A20 1.76752 -0.00523 0.00000 0.02370 0.02398 1.79150 A21 2.05636 -0.00092 0.00000 0.02052 0.02041 2.07677 A22 2.10289 0.00143 0.00000 0.00484 0.00334 2.10623 A23 1.21178 0.00667 0.00000 -0.04390 -0.04360 1.16819 A24 1.97657 0.00273 0.00000 -0.06176 -0.06186 1.91471 A25 2.07919 -0.00186 0.00000 0.00224 -0.00046 2.07873 A26 1.84334 -0.00590 0.00000 -0.04622 -0.04697 1.79637 A27 2.05547 -0.00120 0.00000 0.03405 0.03333 2.08879 A28 2.13443 0.00000 0.00000 -0.02214 -0.02608 2.10835 A29 1.12693 0.00691 0.00000 0.01397 0.01603 1.14296 A30 1.97750 0.00481 0.00000 -0.03691 -0.04173 1.93577 A31 2.03895 -0.00059 0.00000 0.02655 0.02449 2.06345 A32 1.29538 0.00111 0.00000 0.06707 0.06703 1.36241 A33 1.70338 0.01083 0.00000 -0.03633 -0.03673 1.66665 A34 1.33203 0.00036 0.00000 -0.05767 -0.05728 1.27475 A35 1.96067 -0.00540 0.00000 0.00905 0.00931 1.96997 A36 1.35192 0.00293 0.00000 -0.06354 -0.06308 1.28884 A37 1.45695 0.00428 0.00000 -0.05363 -0.05275 1.40420 A38 1.96566 -0.00615 0.00000 -0.01991 -0.02156 1.94410 A39 1.52563 0.00538 0.00000 -0.02458 -0.02382 1.50181 A40 1.51606 0.00610 0.00000 -0.05891 -0.05851 1.45755 D1 0.44649 0.00748 0.00000 -0.14015 -0.14009 0.30640 D2 -2.79953 0.00463 0.00000 -0.13760 -0.13772 -2.93726 D3 -3.03167 0.00026 0.00000 -0.03964 -0.03912 -3.07078 D4 0.00549 -0.00259 0.00000 -0.03710 -0.03674 -0.03125 D5 -1.56983 -0.01330 0.00000 0.08446 0.08488 -1.48495 D6 1.89549 -0.00581 0.00000 -0.01383 -0.01336 1.88213 D7 0.01474 0.00013 0.00000 -0.01281 -0.01298 0.00175 D8 3.05896 -0.00303 0.00000 -0.00643 -0.00653 3.05243 D9 -3.02424 0.00307 0.00000 -0.01536 -0.01536 -3.03960 D10 0.01999 -0.00009 0.00000 -0.00898 -0.00891 0.01108 D11 0.97451 0.00088 0.00000 0.03544 0.03601 1.01052 D12 3.06215 -0.00053 0.00000 0.03379 0.03387 3.09602 D13 -0.43080 -0.01042 0.00000 0.12832 0.12823 -0.30257 D14 1.45262 -0.00078 0.00000 0.03297 0.03277 1.48539 D15 -2.06808 0.00397 0.00000 0.02907 0.02956 -2.03852 D16 0.01957 0.00256 0.00000 0.02742 0.02742 0.04699 D17 2.80980 -0.00733 0.00000 0.12195 0.12178 2.93158 D18 -1.58997 0.00232 0.00000 0.02660 0.02632 -1.56365 D19 -0.88177 -0.00218 0.00000 0.03062 0.03135 -0.85042 D20 -2.97911 -0.00227 0.00000 0.02576 0.02661 -2.95250 D21 -3.06714 -0.00250 0.00000 0.02108 0.02171 -3.04543 D22 1.11870 -0.00259 0.00000 0.01621 0.01697 1.13567 D23 -0.43698 0.00187 0.00000 -0.04695 -0.04646 -0.48344 D24 -1.64298 -0.00315 0.00000 -0.04502 -0.04386 -1.68684 D25 1.85804 0.00268 0.00000 -0.17360 -0.17252 1.68551 D26 0.08023 -0.00083 0.00000 -0.04486 -0.04537 0.03486 D27 -1.12577 -0.00586 0.00000 -0.04293 -0.04277 -1.16854 D28 2.37525 -0.00002 0.00000 -0.17151 -0.17143 2.20382 D29 1.34642 0.00411 0.00000 -0.08203 -0.08213 1.26429 D30 0.14043 -0.00091 0.00000 -0.08010 -0.07953 0.06090 D31 -2.64174 0.00492 0.00000 -0.20868 -0.20819 -2.84993 D32 -2.11472 -0.00090 0.00000 0.01404 0.01440 -2.10031 D33 2.96247 -0.00593 0.00000 0.01597 0.01700 2.97947 D34 0.18031 -0.00009 0.00000 -0.11261 -0.11166 0.06864 D35 1.89371 -0.00174 0.00000 0.04384 0.04377 1.93748 D36 -2.40413 -0.00007 0.00000 0.10135 0.10012 -2.30401 D37 -0.48724 -0.00045 0.00000 0.14864 0.14624 -0.34100 D38 -0.92514 -0.00018 0.00000 -0.04619 -0.04622 -0.97136 D39 2.11202 -0.00302 0.00000 -0.04365 -0.04385 2.06817 D40 0.72934 0.00132 0.00000 0.07786 0.07875 0.80809 D41 2.80815 0.00132 0.00000 0.10055 0.10125 2.90939 D42 -1.43203 -0.00020 0.00000 0.13394 0.13540 -1.29663 D43 -1.42543 0.00227 0.00000 0.06865 0.06871 -1.35672 D44 0.65338 0.00227 0.00000 0.09134 0.09120 0.74459 D45 2.69639 0.00074 0.00000 0.12473 0.12536 2.82175 D46 2.91801 0.00165 0.00000 0.08048 0.08056 2.99857 D47 -1.28637 0.00165 0.00000 0.10318 0.10306 -1.18332 D48 0.75664 0.00012 0.00000 0.13656 0.13721 0.89385 D49 1.21982 0.00059 0.00000 0.01387 0.01372 1.23354 D50 -0.96555 0.00028 0.00000 0.00433 0.00408 -0.96147 D51 1.26478 -0.00312 0.00000 0.03287 0.03387 1.29865 D52 -0.83257 -0.00321 0.00000 0.02800 0.02913 -0.80344 D53 -2.91682 -0.00035 0.00000 0.01612 0.01624 -2.90058 D54 0.09273 -0.00081 0.00000 -0.07014 -0.07033 0.02240 D55 1.87614 0.00143 0.00000 -0.10522 -0.10600 1.77014 D56 -1.58500 -0.00358 0.00000 -0.00915 -0.00947 -1.59447 Item Value Threshold Converged? Maximum Force 0.020587 0.000450 NO RMS Force 0.004946 0.000300 NO Maximum Displacement 0.214475 0.001800 NO RMS Displacement 0.045404 0.001200 NO Predicted change in Energy= 5.430136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012158 0.048231 0.046587 2 6 0 -0.011548 -0.086081 1.411088 3 6 0 1.128350 -0.095978 2.262485 4 6 0 2.428795 0.029838 1.845327 5 6 0 2.214455 1.879516 0.895221 6 6 0 1.129500 1.933897 0.040789 7 1 0 -0.981214 -0.097939 1.908757 8 1 0 0.930412 -0.125312 3.333722 9 1 0 0.892703 -0.108236 -0.563761 10 1 0 -0.922872 0.109348 -0.505066 11 1 0 3.230654 0.052856 2.579249 12 1 0 2.748073 -0.118274 0.823144 13 1 0 3.196822 1.719540 0.482371 14 1 0 2.122652 2.192607 1.916699 15 1 0 1.271336 1.760191 -1.014200 16 1 0 0.191624 2.349255 0.366718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371299 0.000000 3 C 2.485333 1.422793 0.000000 4 C 3.012630 2.481385 1.371499 0.000000 5 C 2.987289 3.014096 2.636591 2.090443 0.000000 6 C 2.191853 2.694442 3.009373 2.927451 1.382078 7 H 2.115615 1.089985 2.139015 3.412992 3.892285 8 H 3.417391 2.141343 1.089765 2.117674 3.407989 9 H 1.082759 2.172139 2.836079 2.860480 2.797644 10 H 1.087353 2.130809 3.450943 4.094428 3.864856 11 H 4.095499 3.449025 2.131238 1.087267 2.684268 12 H 2.848859 2.821740 2.166957 1.081079 2.069084 13 H 3.622881 3.796896 3.277726 2.302739 1.077535 14 H 3.542577 3.162731 2.519092 2.185495 1.072320 15 H 2.375206 3.307042 3.768616 3.537050 2.132979 16 H 2.330108 2.657602 3.232731 3.545549 2.142852 6 7 8 9 10 6 C 0.000000 7 H 3.474590 0.000000 8 H 3.888880 2.384447 0.000000 9 H 2.142862 3.102421 3.897702 0.000000 10 H 2.799851 2.423410 4.269194 1.829508 0.000000 11 H 3.794330 4.267567 2.427362 3.920519 5.173777 12 H 2.728234 3.884140 3.099506 2.316463 3.910471 13 H 2.124798 4.774284 4.082928 3.121557 4.532067 14 H 2.138299 3.857544 2.966840 3.599907 4.413630 15 H 1.078560 4.131622 4.751397 1.958897 2.792677 16 H 1.076273 3.121249 3.933498 2.719662 2.649395 11 12 13 14 15 11 H 0.000000 12 H 1.829227 0.000000 13 H 2.678782 1.922255 0.000000 14 H 2.499035 2.631955 1.853356 0.000000 15 H 4.434725 3.014169 2.439031 3.082513 0.000000 16 H 4.405047 3.582241 3.072642 2.481098 1.849245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.550855 0.294253 0.485225 2 6 0 1.175550 -0.799444 -0.251954 3 6 0 -0.115034 -1.398371 -0.247384 4 6 0 -1.184035 -0.969145 0.496935 5 6 0 -1.259514 0.976820 -0.262984 6 6 0 -0.030899 1.609733 -0.270940 7 1 0 1.887365 -1.200938 -0.973196 8 1 0 -0.272718 -2.210569 -0.956650 9 1 0 1.007074 0.661744 1.346399 10 1 0 2.545982 0.713746 0.358391 11 1 0 -2.144517 -1.469258 0.399415 12 1 0 -1.095800 -0.309810 1.349123 13 1 0 -1.956757 1.199855 0.527706 14 1 0 -1.602183 0.436472 -1.123492 15 1 0 0.234613 2.270669 0.538973 16 1 0 0.575400 1.625018 -1.160057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1960868 4.0134842 2.4003616 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0510445050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.514749033 A.U. after 13 cycles Convg = 0.7346D-08 -V/T = 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008144019 -0.000978263 -0.000216221 2 6 0.006048762 -0.016338326 0.018695577 3 6 -0.021260090 -0.021774567 0.000357931 4 6 -0.002522588 -0.007278117 -0.008553860 5 6 -0.003097361 0.012841825 -0.005480486 6 6 0.002978955 0.009251532 0.000766349 7 1 0.000002765 0.001477955 -0.001048942 8 1 0.000926885 0.001652199 -0.000280571 9 1 -0.004280407 -0.016959886 0.003035331 10 1 0.000613225 0.003610238 -0.000895016 11 1 0.000956627 0.003978906 -0.000953807 12 1 -0.001230293 -0.021656612 0.004810945 13 1 0.006354672 0.011860333 -0.000136568 14 1 0.005238346 0.018795445 -0.000986295 15 1 0.000974962 0.012039724 -0.005479389 16 1 0.000151522 0.009477612 -0.003634979 ------------------------------------------------------------------- Cartesian Forces: Max 0.021774567 RMS 0.008860176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018384421 RMS 0.005294854 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01261 0.01596 0.01772 0.01815 0.02116 Eigenvalues --- 0.02979 0.03827 0.04005 0.04170 0.04398 Eigenvalues --- 0.05154 0.05344 0.05738 0.06279 0.06673 Eigenvalues --- 0.07619 0.07785 0.07993 0.09258 0.09592 Eigenvalues --- 0.10095 0.10231 0.10910 0.15384 0.15956 Eigenvalues --- 0.15982 0.16654 0.18558 0.31194 0.32215 Eigenvalues --- 0.34086 0.34810 0.36015 0.36016 0.36247 Eigenvalues --- 0.36247 0.37230 0.37230 0.37231 0.37327 Eigenvalues --- 0.38921 0.428431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R19 D31 R8 D28 D25 1 0.30634 -0.28832 0.27893 -0.24366 -0.23861 D1 D2 D13 D17 D48 1 -0.20676 -0.19362 0.19277 0.17388 0.16918 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05652 -0.04483 -0.00063 -0.01261 2 R2 -0.00896 0.00279 0.00106 0.01596 3 R3 0.00183 -0.00049 0.00019 0.01772 4 R4 -0.07771 0.04967 -0.00223 0.01815 5 R5 -0.00015 0.00020 0.00045 0.02116 6 R6 0.05834 -0.04395 -0.00654 0.02979 7 R7 -0.00049 0.00049 -0.00339 0.03827 8 R8 -0.08119 0.27893 -0.00585 0.04005 9 R9 0.00169 -0.00040 -0.01270 0.04170 10 R10 -0.00815 -0.00182 -0.01791 0.04398 11 R11 0.15475 0.06424 0.01350 0.05154 12 R12 0.04590 -0.05996 0.00251 0.05344 13 R13 0.18552 0.02888 -0.00291 0.05738 14 R14 0.01178 -0.00088 0.01827 0.06279 15 R15 0.00314 -0.00018 0.00355 0.06673 16 R16 0.11586 0.07559 0.00176 0.07619 17 R17 0.01338 -0.00277 0.01016 0.07785 18 R18 0.00981 -0.00340 -0.00092 0.07993 19 R19 -0.10414 0.30634 -0.00503 0.09258 20 A1 0.00341 0.00430 0.00402 0.09592 21 A2 -0.02402 0.01864 0.00386 0.10095 22 A3 -0.01995 0.00578 0.01160 0.10231 23 A4 -0.02884 0.00799 0.00011 0.10910 24 A5 0.00335 0.00110 -0.01539 0.15384 25 A6 0.01868 -0.00798 0.00392 0.15956 26 A7 -0.03212 0.00825 0.00946 0.15982 27 A8 0.02130 -0.00894 0.02852 0.16654 28 A9 0.00510 0.00213 -0.00848 0.18558 29 A10 0.10052 -0.02611 -0.00029 0.31194 30 A11 -0.02581 0.02091 0.00143 0.32215 31 A12 -0.00061 -0.00183 -0.00145 0.34086 32 A13 0.09467 -0.00448 -0.00321 0.34810 33 A14 -0.04138 0.00701 -0.00019 0.36015 34 A15 -0.02134 0.01109 -0.00083 0.36016 35 A16 -0.03049 0.01184 0.00002 0.36247 36 A17 0.12358 -0.12732 0.00003 0.36247 37 A18 -0.02611 0.00283 0.00417 0.37230 38 A19 0.07724 -0.05465 0.00204 0.37230 39 A20 -0.05309 0.04510 0.00384 0.37231 40 A21 -0.01702 0.03259 0.00236 0.37327 41 A22 0.00044 0.00226 0.00857 0.38921 42 A23 0.11004 -0.06025 -0.02116 0.42843 43 A24 0.11240 -0.12006 0.000001000.00000 44 A25 -0.02246 -0.00268 0.000001000.00000 45 A26 0.01932 -0.05826 0.000001000.00000 46 A27 -0.01996 0.04578 0.000001000.00000 47 A28 0.01851 -0.02394 0.000001000.00000 48 A29 0.05786 0.00996 0.000001000.00000 49 A30 0.08308 -0.07904 0.000001000.00000 50 A31 -0.04080 0.01589 0.000001000.00000 51 A32 -0.10370 0.12229 0.000001000.00000 52 A33 0.12092 -0.04614 0.000001000.00000 53 A34 0.10434 -0.09649 0.000001000.00000 54 A35 -0.05478 0.01723 0.000001000.00000 55 A36 0.12999 -0.10691 0.000001000.00000 56 A37 0.11759 -0.09407 0.000001000.00000 57 A38 -0.00606 -0.03572 0.000001000.00000 58 A39 0.07854 -0.04816 0.000001000.00000 59 A40 0.10341 -0.07842 0.000001000.00000 60 D1 0.28130 -0.20676 0.000001000.00000 61 D2 0.19914 -0.19362 0.000001000.00000 62 D3 0.06472 -0.05450 0.000001000.00000 63 D4 -0.01744 -0.04137 0.000001000.00000 64 D5 -0.22499 0.12791 0.000001000.00000 65 D6 -0.01702 -0.01940 0.000001000.00000 66 D7 0.00538 -0.02145 0.000001000.00000 67 D8 -0.06963 -0.00239 0.000001000.00000 68 D9 0.08680 -0.03480 0.000001000.00000 69 D10 0.01179 -0.01574 0.000001000.00000 70 D11 -0.05336 0.04706 0.000001000.00000 71 D12 -0.04378 0.04653 0.000001000.00000 72 D13 -0.27589 0.19277 0.000001000.00000 73 D14 -0.06333 0.03605 0.000001000.00000 74 D15 0.02229 0.02818 0.000001000.00000 75 D16 0.03187 0.02764 0.000001000.00000 76 D17 -0.20024 0.17388 0.000001000.00000 77 D18 0.01232 0.01717 0.000001000.00000 78 D19 -0.04148 0.06308 0.000001000.00000 79 D20 -0.05393 0.05220 0.000001000.00000 80 D21 -0.05097 0.05072 0.000001000.00000 81 D22 -0.06341 0.03984 0.000001000.00000 82 D23 0.07373 -0.06437 0.000001000.00000 83 D24 -0.00245 -0.04662 0.000001000.00000 84 D25 0.21552 -0.23861 0.000001000.00000 85 D26 0.04725 -0.06943 0.000001000.00000 86 D27 -0.02892 -0.05168 0.000001000.00000 87 D28 0.18904 -0.24366 0.000001000.00000 88 D29 0.14545 -0.11409 0.000001000.00000 89 D30 0.06927 -0.09633 0.000001000.00000 90 D31 0.28724 -0.28832 0.000001000.00000 91 D32 -0.05746 0.05046 0.000001000.00000 92 D33 -0.13363 0.06821 0.000001000.00000 93 D34 0.08433 -0.12378 0.000001000.00000 94 D35 -0.04832 0.04389 0.000001000.00000 95 D36 -0.07643 0.11748 0.000001000.00000 96 D37 -0.13706 0.16406 0.000001000.00000 97 D38 0.07311 -0.05803 0.000001000.00000 98 D39 -0.00905 -0.04489 0.000001000.00000 99 D40 -0.09651 0.10756 0.000001000.00000 100 D41 -0.08658 0.13195 0.000001000.00000 101 D42 -0.15597 0.16735 0.000001000.00000 102 D43 -0.05405 0.08038 0.000001000.00000 103 D44 -0.04412 0.10476 0.000001000.00000 104 D45 -0.11351 0.14017 0.000001000.00000 105 D46 -0.07645 0.10940 0.000001000.00000 106 D47 -0.06653 0.13378 0.000001000.00000 107 D48 -0.13591 0.16918 0.000001000.00000 108 D49 0.00480 0.02799 0.000001000.00000 109 D50 -0.00468 0.01563 0.000001000.00000 110 D51 -0.07428 0.07260 0.000001000.00000 111 D52 -0.08673 0.06172 0.000001000.00000 112 D53 -0.02800 0.03751 0.000001000.00000 113 D54 0.08205 -0.10735 0.000001000.00000 114 D55 0.15377 -0.15706 0.000001000.00000 115 D56 -0.04914 0.00748 0.000001000.00000 RFO step: Lambda0=3.137107979D-05 Lambda=-2.54478305D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.03713643 RMS(Int)= 0.00072058 Iteration 2 RMS(Cart)= 0.00069279 RMS(Int)= 0.00032693 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00032693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59138 0.00913 0.00000 0.01305 0.01317 2.60455 R2 2.04612 -0.00269 0.00000 -0.00609 -0.00637 2.03975 R3 2.05480 0.00013 0.00000 0.00027 0.00027 2.05507 R4 2.68869 -0.01838 0.00000 -0.02245 -0.02250 2.66619 R5 2.05977 -0.00050 0.00000 -0.00082 -0.00082 2.05896 R6 2.59176 0.00962 0.00000 0.01547 0.01530 2.60706 R7 2.05936 -0.00049 0.00000 -0.00079 -0.00079 2.05857 R8 3.95036 0.01364 0.00000 0.10251 0.10263 4.05300 R9 2.05464 0.00015 0.00000 0.00032 0.00032 2.05496 R10 2.04294 -0.00243 0.00000 -0.00636 -0.00675 2.03619 R11 4.12999 0.01616 0.00000 0.13194 0.13200 4.26199 R12 2.61175 -0.00007 0.00000 -0.00556 -0.00551 2.60624 R13 3.91000 0.01241 0.00000 0.12904 0.12935 4.03935 R14 2.03625 0.00408 0.00000 0.00710 0.00710 2.04334 R15 2.02639 -0.00047 0.00000 0.00089 0.00055 2.02694 R16 4.04942 0.01120 0.00000 0.11240 0.11252 4.16194 R17 2.03818 0.00355 0.00000 0.00605 0.00605 2.04424 R18 2.03386 0.00243 0.00000 0.00408 0.00408 2.03794 R19 4.14200 0.01796 0.00000 0.10627 0.10619 4.24820 A1 2.16616 0.00258 0.00000 -0.00223 -0.00313 2.16303 A2 2.08916 -0.00369 0.00000 -0.00352 -0.00356 2.08560 A3 2.00585 0.00000 0.00000 -0.00345 -0.00351 2.00234 A4 2.19231 -0.00428 0.00000 -0.01666 -0.01693 2.17538 A5 2.06095 0.00101 0.00000 0.00299 0.00282 2.06378 A6 2.02577 0.00303 0.00000 0.01043 0.01022 2.03599 A7 2.18586 -0.00635 0.00000 -0.01883 -0.01936 2.16651 A8 2.02962 0.00394 0.00000 0.01147 0.01152 2.04114 A9 2.06427 0.00219 0.00000 0.00483 0.00483 2.06910 A10 1.69329 0.01304 0.00000 0.05168 0.05221 1.74550 A11 2.08969 -0.00293 0.00000 -0.00327 -0.00335 2.08634 A12 2.15923 0.00174 0.00000 -0.00563 -0.00730 2.15193 A13 1.51880 0.01318 0.00000 0.05972 0.05991 1.57871 A14 1.94301 -0.00689 0.00000 -0.02494 -0.02507 1.91794 A15 2.00792 -0.00061 0.00000 -0.00448 -0.00447 2.00345 A16 1.63115 -0.00530 0.00000 -0.01435 -0.01465 1.61649 A17 1.78015 -0.00145 0.00000 0.00626 0.00652 1.78667 A18 1.97827 -0.00491 0.00000 -0.01678 -0.01645 1.96182 A19 1.52007 0.00454 0.00000 0.01828 0.01839 1.53846 A20 1.79150 -0.00433 0.00000 -0.01307 -0.01271 1.77878 A21 2.07677 -0.00040 0.00000 0.00823 0.00832 2.08509 A22 2.10623 0.00178 0.00000 0.00274 0.00265 2.10888 A23 1.16819 0.00691 0.00000 0.03839 0.03790 1.20609 A24 1.91471 -0.00011 0.00000 0.00515 0.00534 1.92006 A25 2.07873 -0.00192 0.00000 -0.01741 -0.01786 2.06087 A26 1.79637 -0.00565 0.00000 -0.02617 -0.02595 1.77041 A27 2.08879 -0.00102 0.00000 0.00586 0.00605 2.09485 A28 2.10835 0.00136 0.00000 0.00254 0.00268 2.11103 A29 1.14296 0.00639 0.00000 0.04454 0.04438 1.18733 A30 1.93577 0.00332 0.00000 0.01222 0.01219 1.94796 A31 2.06345 -0.00127 0.00000 -0.01459 -0.01529 2.04815 A32 1.36241 0.00457 0.00000 0.00493 0.00466 1.36707 A33 1.66665 0.01151 0.00000 0.05120 0.05171 1.71836 A34 1.27475 -0.00198 0.00000 0.01031 0.01024 1.28499 A35 1.96997 -0.00475 0.00000 -0.02725 -0.02741 1.94256 A36 1.28884 0.00060 0.00000 0.02114 0.02112 1.30996 A37 1.40420 0.00229 0.00000 0.02194 0.02180 1.42600 A38 1.94410 -0.00628 0.00000 -0.02438 -0.02424 1.91986 A39 1.50181 0.00419 0.00000 0.02327 0.02366 1.52547 A40 1.45755 0.00596 0.00000 0.02482 0.02454 1.48208 D1 0.30640 0.00618 0.00000 0.05847 0.05821 0.36461 D2 -2.93726 0.00342 0.00000 0.01949 0.01945 -2.91781 D3 -3.07078 0.00029 0.00000 0.00950 0.00923 -3.06155 D4 -0.03125 -0.00246 0.00000 -0.02949 -0.02953 -0.06078 D5 -1.48495 -0.01218 0.00000 -0.07269 -0.07284 -1.55779 D6 1.88213 -0.00608 0.00000 -0.02579 -0.02595 1.85617 D7 0.00175 -0.00041 0.00000 -0.00666 -0.00645 -0.00470 D8 3.05243 -0.00318 0.00000 -0.03960 -0.03935 3.01308 D9 -3.03960 0.00239 0.00000 0.03197 0.03210 -3.00750 D10 0.01108 -0.00038 0.00000 -0.00097 -0.00080 0.01027 D11 1.01052 0.00007 0.00000 -0.00623 -0.00651 1.00401 D12 3.09602 -0.00039 0.00000 -0.00121 -0.00096 3.09506 D13 -0.30257 -0.00915 0.00000 -0.06593 -0.06553 -0.36810 D14 1.48539 -0.00188 0.00000 -0.01879 -0.01814 1.46724 D15 -2.03852 0.00282 0.00000 0.02702 0.02659 -2.01192 D16 0.04699 0.00236 0.00000 0.03204 0.03214 0.07913 D17 2.93158 -0.00640 0.00000 -0.03267 -0.03243 2.89915 D18 -1.56365 0.00087 0.00000 0.01447 0.01496 -1.54869 D19 -0.85042 -0.00071 0.00000 0.00762 0.00748 -0.84294 D20 -2.95250 -0.00145 0.00000 -0.00683 -0.00695 -2.95946 D21 -3.04543 -0.00177 0.00000 -0.00725 -0.00713 -3.05256 D22 1.13567 -0.00250 0.00000 -0.02170 -0.02156 1.11411 D23 -0.48344 0.00192 0.00000 0.01120 0.01072 -0.47272 D24 -1.68684 -0.00246 0.00000 -0.02657 -0.02677 -1.71361 D25 1.68551 0.00238 0.00000 0.00646 0.00632 1.69183 D26 0.03486 -0.00140 0.00000 -0.00963 -0.00948 0.02537 D27 -1.16854 -0.00578 0.00000 -0.04739 -0.04697 -1.21551 D28 2.20382 -0.00094 0.00000 -0.01436 -0.01388 2.18993 D29 1.26429 0.00429 0.00000 0.02798 0.02776 1.29205 D30 0.06090 -0.00009 0.00000 -0.00978 -0.00973 0.05116 D31 -2.84993 0.00475 0.00000 0.02325 0.02336 -2.82657 D32 -2.10031 0.00126 0.00000 -0.00719 -0.00754 -2.10786 D33 2.97947 -0.00313 0.00000 -0.04496 -0.04503 2.93444 D34 0.06864 0.00171 0.00000 -0.01192 -0.01195 0.05670 D35 1.93748 -0.00168 0.00000 0.00371 0.00414 1.94162 D36 -2.30401 -0.00040 0.00000 0.02162 0.02127 -2.28274 D37 -0.34100 -0.00150 0.00000 0.01117 0.01136 -0.32964 D38 -0.97136 0.00104 0.00000 0.01101 0.01117 -0.96019 D39 2.06817 -0.00172 0.00000 -0.02798 -0.02759 2.04059 D40 0.80809 0.00179 0.00000 0.00407 0.00430 0.81239 D41 2.90939 0.00148 0.00000 0.01640 0.01661 2.92600 D42 -1.29663 -0.00137 0.00000 -0.00587 -0.00528 -1.30190 D43 -1.35672 0.00239 0.00000 0.02285 0.02248 -1.33423 D44 0.74459 0.00209 0.00000 0.03518 0.03479 0.77937 D45 2.82175 -0.00076 0.00000 0.01291 0.01290 2.83466 D46 2.99857 0.00226 0.00000 0.01860 0.01844 3.01701 D47 -1.18332 0.00195 0.00000 0.03093 0.03074 -1.15257 D48 0.89385 -0.00089 0.00000 0.00865 0.00886 0.90271 D49 1.23354 0.00189 0.00000 0.01856 0.01801 1.25155 D50 -0.96147 0.00084 0.00000 0.00369 0.00340 -0.95806 D51 1.29865 -0.00239 0.00000 -0.01286 -0.01236 1.28629 D52 -0.80344 -0.00312 0.00000 -0.02731 -0.02679 -0.83023 D53 -2.90058 0.00022 0.00000 -0.00193 -0.00183 -2.90240 D54 0.02240 -0.00168 0.00000 -0.01017 -0.00993 0.01247 D55 1.77014 0.00069 0.00000 0.00662 0.00711 1.77725 D56 -1.59447 -0.00234 0.00000 -0.02856 -0.02820 -1.62266 Item Value Threshold Converged? Maximum Force 0.018384 0.000450 NO RMS Force 0.005295 0.000300 NO Maximum Displacement 0.125614 0.001800 NO RMS Displacement 0.037464 0.001200 NO Predicted change in Energy=-1.299282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022453 0.032744 0.070596 2 6 0 -0.024845 -0.138567 1.437359 3 6 0 1.103417 -0.143803 2.284474 4 6 0 2.401447 0.017610 1.845899 5 6 0 2.231211 1.919541 0.869348 6 6 0 1.146142 1.979150 0.020137 7 1 0 -1.000370 -0.146755 1.922549 8 1 0 0.915233 -0.165586 3.357224 9 1 0 0.903752 -0.140091 -0.528174 10 1 0 -0.905139 0.097370 -0.493356 11 1 0 3.212474 0.044693 2.569793 12 1 0 2.709157 -0.163487 0.829266 13 1 0 3.218895 1.758284 0.459880 14 1 0 2.154535 2.259079 1.883906 15 1 0 1.279852 1.817833 -1.041140 16 1 0 0.213686 2.415446 0.341369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378269 0.000000 3 C 2.470002 1.410889 0.000000 4 C 2.968424 2.465399 1.379596 0.000000 5 C 3.012743 3.106160 2.744429 2.144755 0.000000 6 C 2.248048 2.804363 3.104187 2.959195 1.379162 7 H 2.123233 1.089553 2.134694 3.406648 3.977678 8 H 3.411497 2.137839 1.089348 2.127557 3.502724 9 H 1.079391 2.173848 2.819729 2.811438 2.820868 10 H 1.087495 2.135004 3.436394 4.051171 3.874786 11 H 4.052452 3.434564 2.136600 1.087438 2.714672 12 H 2.798654 2.800922 2.167122 1.077507 2.137532 13 H 3.653255 3.882700 3.379694 2.370489 1.081290 14 H 3.576372 3.270750 2.653139 2.255349 1.072610 15 H 2.450214 3.416532 3.865082 3.582425 2.136678 16 H 2.405651 2.789457 3.334222 3.577643 2.143616 6 7 8 9 10 6 C 0.000000 7 H 3.570176 0.000000 8 H 3.973582 2.393361 0.000000 9 H 2.202403 3.103509 3.885498 0.000000 10 H 2.830641 2.430075 4.267301 1.824743 0.000000 11 H 3.809540 4.266571 2.437537 3.868042 5.132290 12 H 2.772832 3.867316 3.099796 2.258911 3.857527 13 H 2.130366 4.854974 4.171659 3.152771 4.546972 14 H 2.137487 3.967740 3.096052 3.624722 4.436888 15 H 1.081763 4.224035 4.838647 2.058652 2.834475 16 H 1.078433 3.246373 4.031038 2.786227 2.705922 11 12 13 14 15 11 H 0.000000 12 H 1.823760 0.000000 13 H 2.718119 2.022247 0.000000 14 H 2.548173 2.699759 1.847027 0.000000 15 H 4.462947 3.076843 2.452854 3.084747 0.000000 16 H 4.424825 3.621645 3.078504 2.484103 1.845314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.709022 -1.391466 0.479726 2 6 0 -1.391756 -0.446022 -0.254873 3 6 0 -1.099030 0.934166 -0.255285 4 6 0 -0.090587 1.511810 0.488123 5 6 0 1.594563 0.408430 -0.248623 6 6 0 1.366628 -0.951688 -0.263237 7 1 0 -2.126718 -0.789996 -0.981948 8 1 0 -1.635646 1.552430 -0.973945 9 1 0 -0.115509 -1.163500 1.351998 10 1 0 -0.956681 -2.443635 0.360347 11 1 0 0.097937 2.578990 0.398079 12 1 0 0.341098 1.048767 1.360052 13 1 0 2.182104 0.840751 0.549551 14 1 0 1.408400 1.006389 -1.119417 15 1 0 1.733769 -1.570776 0.544320 16 1 0 1.046470 -1.450801 -1.164016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2576199 3.7714414 2.3281601 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9751996860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.528801255 A.U. after 15 cycles Convg = 0.8088D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002265900 -0.001537018 0.004755745 2 6 0.000557728 -0.008286266 0.003038835 3 6 -0.003099558 -0.013075724 0.000162575 4 6 -0.006544942 -0.007221476 -0.000717568 5 6 -0.002267851 0.007978656 -0.004687542 6 6 0.001424928 0.005872062 0.000945599 7 1 -0.000310344 0.000969508 -0.001176558 8 1 0.001132566 0.001304179 -0.000116974 9 1 -0.001045312 -0.012897408 0.001964253 10 1 0.000575603 0.003046369 -0.000662289 11 1 0.000694017 0.003624472 -0.000793677 12 1 -0.001078039 -0.016099048 0.001249033 13 1 0.003705479 0.007677500 0.000379134 14 1 0.003602374 0.014579409 0.000925992 15 1 0.000532157 0.007958457 -0.003131765 16 1 -0.000144707 0.006106328 -0.002134792 ------------------------------------------------------------------- Cartesian Forces: Max 0.016099048 RMS 0.005381352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011280519 RMS 0.003077792 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01268 0.01587 0.01776 0.01839 0.02094 Eigenvalues --- 0.03029 0.03353 0.03957 0.04037 0.04355 Eigenvalues --- 0.04988 0.05366 0.05723 0.05963 0.06719 Eigenvalues --- 0.07653 0.07823 0.08025 0.09156 0.09455 Eigenvalues --- 0.09905 0.10343 0.10729 0.15234 0.15759 Eigenvalues --- 0.15956 0.16347 0.18625 0.31398 0.32491 Eigenvalues --- 0.34354 0.35098 0.36015 0.36016 0.36247 Eigenvalues --- 0.36247 0.37209 0.37230 0.37231 0.37311 Eigenvalues --- 0.39017 0.429931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R19 R8 D31 D28 D25 1 0.31211 0.28429 -0.28345 -0.23966 -0.23376 D1 D2 D13 D17 D37 1 -0.20556 -0.19087 0.18774 0.17066 0.16929 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05776 -0.04717 0.00075 -0.01268 2 R2 -0.01387 0.00309 0.00068 0.01587 3 R3 0.00148 -0.00050 -0.00054 0.01776 4 R4 -0.07947 0.05036 0.00013 0.01839 5 R5 -0.00093 0.00015 0.00251 0.02094 6 R6 0.06235 -0.04716 -0.00798 0.03029 7 R7 -0.00119 0.00037 0.02326 0.03353 8 R8 -0.00435 0.28429 -0.00663 0.03957 9 R9 0.00141 -0.00037 -0.00164 0.04037 10 R10 -0.01174 -0.00142 -0.00179 0.04355 11 R11 0.21713 0.07249 0.00329 0.04988 12 R12 0.03518 -0.05962 -0.00076 0.05366 13 R13 0.24358 0.03666 0.00172 0.05723 14 R14 0.01450 -0.00042 0.00628 0.05963 15 R15 0.00211 0.00111 0.00232 0.06719 16 R16 0.17284 0.08138 0.00012 0.07653 17 R17 0.01510 -0.00226 -0.00403 0.07823 18 R18 0.01083 -0.00254 -0.00161 0.08025 19 R19 -0.02247 0.31211 0.00300 0.09156 20 A1 -0.00895 0.00749 0.00249 0.09455 21 A2 -0.02264 0.01938 0.00536 0.09905 22 A3 -0.01842 0.00861 -0.00045 0.10343 23 A4 -0.03768 0.00804 -0.00023 0.10729 24 A5 0.00453 0.00004 -0.00996 0.15234 25 A6 0.02237 -0.00633 0.00810 0.15759 26 A7 -0.04010 0.00704 0.00311 0.15956 27 A8 0.02492 -0.00672 0.00863 0.16347 28 A9 0.00637 0.00149 -0.00298 0.18625 29 A10 0.12212 -0.02491 -0.00018 0.31398 30 A11 -0.02595 0.02400 0.00181 0.32491 31 A12 -0.01572 -0.00090 0.00081 0.34354 32 A13 0.12066 -0.00163 0.00114 0.35098 33 A14 -0.05241 0.00410 -0.00022 0.36015 34 A15 -0.02111 0.01460 -0.00033 0.36016 35 A16 -0.03590 0.00736 0.00004 0.36247 36 A17 0.11148 -0.12568 0.00004 0.36247 37 A18 -0.03401 0.00380 0.00307 0.37209 38 A19 0.08066 -0.05506 0.00012 0.37230 39 A20 -0.05231 0.04087 -0.00028 0.37231 40 A21 -0.00931 0.03293 0.00067 0.37311 41 A22 0.00071 0.00517 0.00017 0.39017 42 A23 0.11923 -0.05806 -0.00560 0.42993 43 A24 0.10015 -0.11780 0.000001000.00000 44 A25 -0.03455 -0.00183 0.000001000.00000 45 A26 0.00233 -0.06149 0.000001000.00000 46 A27 -0.01543 0.04453 0.000001000.00000 47 A28 0.02064 -0.02051 0.000001000.00000 48 A29 0.07456 0.01243 0.000001000.00000 49 A30 0.08203 -0.07837 0.000001000.00000 50 A31 -0.05125 0.01795 0.000001000.00000 51 A32 -0.08743 0.12234 0.000001000.00000 52 A33 0.13940 -0.04611 0.000001000.00000 53 A34 0.09786 -0.09747 0.000001000.00000 54 A35 -0.06583 0.01396 0.000001000.00000 55 A36 0.12678 -0.10704 0.000001000.00000 56 A37 0.11548 -0.09371 0.000001000.00000 57 A38 -0.01950 -0.03519 0.000001000.00000 58 A39 0.08147 -0.04721 0.000001000.00000 59 A40 0.10776 -0.07780 0.000001000.00000 60 D1 0.27954 -0.20556 0.000001000.00000 61 D2 0.18765 -0.19087 0.000001000.00000 62 D3 0.06038 -0.05073 0.000001000.00000 63 D4 -0.03151 -0.03604 0.000001000.00000 64 D5 -0.24215 0.12552 0.000001000.00000 65 D6 -0.03167 -0.02429 0.000001000.00000 66 D7 0.00204 -0.01890 0.000001000.00000 67 D8 -0.08151 -0.00154 0.000001000.00000 68 D9 0.09381 -0.03382 0.000001000.00000 69 D10 0.01027 -0.01647 0.000001000.00000 70 D11 -0.05051 0.04373 0.000001000.00000 71 D12 -0.03842 0.04280 0.000001000.00000 72 D13 -0.27904 0.18774 0.000001000.00000 73 D14 -0.06462 0.03429 0.000001000.00000 74 D15 0.03312 0.02665 0.000001000.00000 75 D16 0.04522 0.02572 0.000001000.00000 76 D17 -0.19540 0.17066 0.000001000.00000 77 D18 0.01902 0.01721 0.000001000.00000 78 D19 -0.03193 0.06485 0.000001000.00000 79 D20 -0.05176 0.05322 0.000001000.00000 80 D21 -0.04699 0.04926 0.000001000.00000 81 D22 -0.06682 0.03763 0.000001000.00000 82 D23 0.06971 -0.06297 0.000001000.00000 83 D24 -0.01744 -0.04473 0.000001000.00000 84 D25 0.19457 -0.23376 0.000001000.00000 85 D26 0.03537 -0.06886 0.000001000.00000 86 D27 -0.05177 -0.05062 0.000001000.00000 87 D28 0.16024 -0.23966 0.000001000.00000 88 D29 0.14449 -0.11266 0.000001000.00000 89 D30 0.05735 -0.09442 0.000001000.00000 90 D31 0.26936 -0.28345 0.000001000.00000 91 D32 -0.05361 0.04936 0.000001000.00000 92 D33 -0.14075 0.06760 0.000001000.00000 93 D34 0.07126 -0.12143 0.000001000.00000 94 D35 -0.04182 0.05478 0.000001000.00000 95 D36 -0.05816 0.12447 0.000001000.00000 96 D37 -0.11793 0.16929 0.000001000.00000 97 D38 0.06995 -0.05770 0.000001000.00000 98 D39 -0.02194 -0.04301 0.000001000.00000 99 D40 -0.08209 0.11069 0.000001000.00000 100 D41 -0.06956 0.13402 0.000001000.00000 101 D42 -0.14195 0.16564 0.000001000.00000 102 D43 -0.03605 0.08986 0.000001000.00000 103 D44 -0.02352 0.11319 0.000001000.00000 104 D45 -0.09592 0.14480 0.000001000.00000 105 D46 -0.05695 0.11264 0.000001000.00000 106 D47 -0.04442 0.13596 0.000001000.00000 107 D48 -0.11682 0.16758 0.000001000.00000 108 D49 0.01172 0.03400 0.000001000.00000 109 D50 -0.00334 0.01841 0.000001000.00000 110 D51 -0.06793 0.06458 0.000001000.00000 111 D52 -0.08776 0.05295 0.000001000.00000 112 D53 -0.02428 0.03373 0.000001000.00000 113 D54 0.06422 -0.10556 0.000001000.00000 114 D55 0.13900 -0.15525 0.000001000.00000 115 D56 -0.05910 0.00677 0.000001000.00000 RFO step: Lambda0=4.396522876D-05 Lambda=-1.62887301D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.03327737 RMS(Int)= 0.00069479 Iteration 2 RMS(Cart)= 0.00063635 RMS(Int)= 0.00038509 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00038509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60455 0.00023 0.00000 -0.00447 -0.00451 2.60004 R2 2.03975 -0.00064 0.00000 -0.00179 -0.00202 2.03773 R3 2.05507 0.00003 0.00000 0.00013 0.00013 2.05520 R4 2.66619 -0.00523 0.00000 -0.00451 -0.00452 2.66168 R5 2.05896 -0.00025 0.00000 -0.00059 -0.00059 2.05837 R6 2.60706 -0.00015 0.00000 -0.00485 -0.00482 2.60224 R7 2.05857 -0.00034 0.00000 -0.00099 -0.00099 2.05758 R8 4.05300 0.00874 0.00000 0.07930 0.07913 4.13213 R9 2.05496 0.00008 0.00000 0.00030 0.00030 2.05526 R10 2.03619 0.00006 0.00000 0.00113 0.00090 2.03709 R11 4.26199 0.01128 0.00000 0.14107 0.14106 4.40305 R12 2.60624 -0.00003 0.00000 -0.00080 -0.00079 2.60545 R13 4.03935 0.00952 0.00000 0.14278 0.14320 4.18255 R14 2.04334 0.00210 0.00000 0.00541 0.00541 2.04875 R15 2.02694 0.00130 0.00000 0.00800 0.00793 2.03487 R16 4.16194 0.00841 0.00000 0.11683 0.11714 4.27908 R17 2.04424 0.00195 0.00000 0.00529 0.00529 2.04953 R18 2.03794 0.00196 0.00000 0.00637 0.00637 2.04431 R19 4.24820 0.01079 0.00000 0.07574 0.07546 4.32366 A1 2.16303 0.00059 0.00000 -0.01546 -0.01680 2.14623 A2 2.08560 -0.00148 0.00000 0.00130 0.00151 2.08711 A3 2.00234 0.00016 0.00000 0.00454 0.00491 2.00725 A4 2.17538 -0.00227 0.00000 -0.01408 -0.01463 2.16075 A5 2.06378 -0.00021 0.00000 -0.00449 -0.00437 2.05941 A6 2.03599 0.00228 0.00000 0.01539 0.01549 2.05148 A7 2.16651 -0.00328 0.00000 -0.01518 -0.01576 2.15075 A8 2.04114 0.00269 0.00000 0.01486 0.01483 2.05597 A9 2.06910 0.00038 0.00000 -0.00365 -0.00367 2.06543 A10 1.74550 0.00719 0.00000 0.04188 0.04273 1.78823 A11 2.08634 -0.00101 0.00000 0.00172 0.00169 2.08803 A12 2.15193 -0.00017 0.00000 -0.01893 -0.02077 2.13115 A13 1.57871 0.00738 0.00000 0.04940 0.04979 1.62851 A14 1.91794 -0.00460 0.00000 -0.03336 -0.03355 1.88439 A15 2.00345 -0.00007 0.00000 0.00111 0.00138 2.00482 A16 1.61649 -0.00388 0.00000 -0.02509 -0.02528 1.59121 A17 1.78667 0.00005 0.00000 0.02554 0.02588 1.81255 A18 1.96182 -0.00280 0.00000 -0.01596 -0.01594 1.94588 A19 1.53846 0.00279 0.00000 0.02060 0.02082 1.55928 A20 1.77878 -0.00284 0.00000 -0.02077 -0.02027 1.75851 A21 2.08509 -0.00023 0.00000 0.00369 0.00367 2.08877 A22 2.10888 0.00120 0.00000 0.00533 0.00517 2.11406 A23 1.20609 0.00421 0.00000 0.04242 0.04209 1.24818 A24 1.92006 0.00053 0.00000 0.02333 0.02335 1.94341 A25 2.06087 -0.00147 0.00000 -0.02059 -0.02149 2.03939 A26 1.77041 -0.00339 0.00000 -0.02150 -0.02116 1.74925 A27 2.09485 -0.00079 0.00000 -0.00193 -0.00180 2.09305 A28 2.11103 0.00099 0.00000 0.00574 0.00564 2.11667 A29 1.18733 0.00396 0.00000 0.04243 0.04224 1.22957 A30 1.94796 0.00214 0.00000 0.02010 0.02010 1.96806 A31 2.04815 -0.00091 0.00000 -0.01445 -0.01539 2.03276 A32 1.36707 0.00181 0.00000 -0.01373 -0.01410 1.35297 A33 1.71836 0.00618 0.00000 0.04048 0.04132 1.75968 A34 1.28499 -0.00049 0.00000 0.02521 0.02546 1.31045 A35 1.94256 -0.00332 0.00000 -0.03759 -0.03789 1.90468 A36 1.30996 0.00095 0.00000 0.03710 0.03739 1.34735 A37 1.42600 0.00164 0.00000 0.03586 0.03586 1.46186 A38 1.91986 -0.00343 0.00000 -0.01711 -0.01706 1.90280 A39 1.52547 0.00272 0.00000 0.02616 0.02633 1.55180 A40 1.48208 0.00344 0.00000 0.02999 0.02991 1.51199 D1 0.36461 0.00371 0.00000 0.05935 0.05879 0.42340 D2 -2.91781 0.00216 0.00000 0.03291 0.03261 -2.88520 D3 -3.06155 0.00056 0.00000 0.01858 0.01829 -3.04327 D4 -0.06078 -0.00099 0.00000 -0.00785 -0.00789 -0.06867 D5 -1.55779 -0.00717 0.00000 -0.07204 -0.07185 -1.62964 D6 1.85617 -0.00392 0.00000 -0.03273 -0.03274 1.82344 D7 -0.00470 0.00010 0.00000 0.00687 0.00693 0.00224 D8 3.01308 -0.00190 0.00000 -0.03117 -0.03123 2.98184 D9 -3.00750 0.00180 0.00000 0.03434 0.03444 -2.97306 D10 0.01027 -0.00020 0.00000 -0.00371 -0.00373 0.00655 D11 1.00401 0.00001 0.00000 -0.00994 -0.01020 0.99381 D12 3.09506 -0.00093 0.00000 -0.01963 -0.01934 3.07572 D13 -0.36810 -0.00568 0.00000 -0.08003 -0.07924 -0.44734 D14 1.46724 -0.00062 0.00000 -0.01891 -0.01874 1.44850 D15 -2.01192 0.00189 0.00000 0.02748 0.02695 -1.98497 D16 0.07913 0.00095 0.00000 0.01778 0.01781 0.09694 D17 2.89915 -0.00380 0.00000 -0.04262 -0.04209 2.85706 D18 -1.54869 0.00127 0.00000 0.01850 0.01840 -1.53028 D19 -0.84294 -0.00036 0.00000 -0.00187 -0.00220 -0.84515 D20 -2.95946 -0.00080 0.00000 -0.01208 -0.01228 -2.97173 D21 -3.05256 -0.00110 0.00000 -0.01196 -0.01191 -3.06447 D22 1.11411 -0.00155 0.00000 -0.02217 -0.02199 1.09213 D23 -0.47272 0.00102 0.00000 0.01876 0.01847 -0.45426 D24 -1.71361 -0.00170 0.00000 -0.01858 -0.01875 -1.73236 D25 1.69183 0.00161 0.00000 0.03082 0.03068 1.72251 D26 0.02537 -0.00074 0.00000 -0.00169 -0.00159 0.02379 D27 -1.21551 -0.00347 0.00000 -0.03903 -0.03880 -1.25432 D28 2.18993 -0.00015 0.00000 0.01037 0.01062 2.20055 D29 1.29205 0.00259 0.00000 0.03631 0.03619 1.32825 D30 0.05116 -0.00013 0.00000 -0.00103 -0.00102 0.05014 D31 -2.82657 0.00318 0.00000 0.04837 0.04840 -2.77817 D32 -2.10786 0.00019 0.00000 -0.01846 -0.01863 -2.12649 D33 2.93444 -0.00254 0.00000 -0.05580 -0.05585 2.87859 D34 0.05670 0.00078 0.00000 -0.00640 -0.00642 0.05028 D35 1.94162 -0.00028 0.00000 0.01005 0.01006 1.95168 D36 -2.28274 0.00011 0.00000 0.01611 0.01567 -2.26706 D37 -0.32964 -0.00044 0.00000 0.00576 0.00586 -0.32379 D38 -0.96019 0.00025 0.00000 0.00215 0.00230 -0.95788 D39 2.04059 -0.00130 0.00000 -0.02428 -0.02387 2.01671 D40 0.81239 0.00095 0.00000 -0.00272 -0.00259 0.80980 D41 2.92600 0.00061 0.00000 0.00274 0.00285 2.92885 D42 -1.30190 -0.00099 0.00000 -0.01802 -0.01747 -1.31937 D43 -1.33423 0.00189 0.00000 0.02400 0.02352 -1.31071 D44 0.77937 0.00155 0.00000 0.02947 0.02896 0.80833 D45 2.83466 -0.00005 0.00000 0.00871 0.00864 2.84330 D46 3.01701 0.00132 0.00000 0.00510 0.00497 3.02198 D47 -1.15257 0.00098 0.00000 0.01057 0.01041 -1.14216 D48 0.90271 -0.00062 0.00000 -0.01020 -0.00990 0.89281 D49 1.25155 0.00139 0.00000 0.01684 0.01604 1.26760 D50 -0.95806 0.00064 0.00000 0.00676 0.00634 -0.95173 D51 1.28629 -0.00197 0.00000 -0.02851 -0.02780 1.25848 D52 -0.83023 -0.00241 0.00000 -0.03872 -0.03788 -0.86810 D53 -2.90240 -0.00022 0.00000 -0.00980 -0.00955 -2.91196 D54 0.01247 -0.00088 0.00000 0.00206 0.00212 0.01459 D55 1.77725 0.00068 0.00000 0.01960 0.01985 1.79710 D56 -1.62266 -0.00172 0.00000 -0.03516 -0.03498 -1.65764 Item Value Threshold Converged? Maximum Force 0.011281 0.000450 NO RMS Force 0.003078 0.000300 NO Maximum Displacement 0.127879 0.001800 NO RMS Displacement 0.033530 0.001200 NO Predicted change in Energy=-8.286635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029364 0.020370 0.093756 2 6 0 -0.035195 -0.179648 1.453489 3 6 0 1.091605 -0.188754 2.298537 4 6 0 2.377018 0.005438 1.844380 5 6 0 2.239230 1.951078 0.856027 6 6 0 1.155911 2.009820 0.005200 7 1 0 -1.017594 -0.181380 1.923953 8 1 0 0.919937 -0.203318 3.373642 9 1 0 0.913016 -0.186697 -0.488535 10 1 0 -0.890194 0.105623 -0.480648 11 1 0 3.198201 0.048134 2.556210 12 1 0 2.666848 -0.220387 0.830947 13 1 0 3.233208 1.801154 0.449931 14 1 0 2.176965 2.326750 1.863253 15 1 0 1.295634 1.859597 -1.059784 16 1 0 0.227948 2.475679 0.308776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375881 0.000000 3 C 2.456247 1.408498 0.000000 4 C 2.928547 2.450678 1.377045 0.000000 5 C 3.031863 3.173320 2.824315 2.186628 0.000000 6 C 2.287982 2.882715 3.177618 2.981817 1.378745 7 H 2.118123 1.089241 2.142216 3.400680 4.036675 8 H 3.405997 2.144721 1.088822 2.122571 3.566559 9 H 1.078322 2.161160 2.792789 2.760926 2.852503 10 H 1.087564 2.133844 3.426085 4.011292 3.871137 11 H 4.013225 3.423846 2.135475 1.087596 2.726067 12 H 2.749134 2.773131 2.153186 1.077982 2.213312 13 H 3.682752 3.951349 3.458834 2.429433 1.084151 14 H 3.614235 3.368025 2.774029 2.329993 1.076805 15 H 2.513334 3.499452 3.938996 3.611297 2.137540 16 H 2.472693 2.903511 3.435733 3.616445 2.149406 6 7 8 9 10 6 C 0.000000 7 H 3.634157 0.000000 8 H 4.037335 2.419939 0.000000 9 H 2.264389 3.089884 3.862220 0.000000 10 H 2.836999 2.425017 4.269376 1.826767 0.000000 11 H 3.811405 4.269116 2.433497 3.814143 5.093209 12 H 2.817555 3.843344 3.085011 2.195016 3.805143 13 H 2.134594 4.916553 4.232873 3.196179 4.554475 14 H 2.143678 4.061971 3.203536 3.666864 4.453621 15 H 1.084565 4.291771 4.904288 2.158713 2.861759 16 H 1.081803 3.349647 4.129078 2.862389 2.736896 11 12 13 14 15 11 H 0.000000 12 H 1.825095 0.000000 13 H 2.740568 2.133674 0.000000 14 H 2.591371 2.791693 1.841026 0.000000 15 H 4.469516 3.127527 2.457000 3.088547 0.000000 16 H 4.445935 3.672829 3.083261 2.497448 1.841865 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.578529 -1.435176 0.471192 2 6 0 -1.371907 -0.581666 -0.260329 3 6 0 -1.225603 0.819212 -0.258314 4 6 0 -0.266150 1.476652 0.478895 5 6 0 1.587129 0.564454 -0.238456 6 6 0 1.501603 -0.811593 -0.249264 7 1 0 -2.049510 -1.016231 -0.994123 8 1 0 -1.801185 1.390914 -0.984534 9 1 0 -0.055571 -1.130216 1.363544 10 1 0 -0.690761 -2.509979 0.348721 11 1 0 -0.165300 2.555887 0.389740 12 1 0 0.155476 1.054591 1.376748 13 1 0 2.126369 1.062506 0.559384 14 1 0 1.389492 1.141432 -1.125893 15 1 0 1.932668 -1.386845 0.562863 16 1 0 1.279058 -1.353356 -1.158805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3211609 3.5987806 2.2761537 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5720974002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.537348842 A.U. after 13 cycles Convg = 0.6902D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044592 -0.001333599 0.001815659 2 6 -0.002173806 -0.004120753 0.000832975 3 6 -0.000365993 -0.006872154 0.001835224 4 6 -0.001964315 -0.006848911 -0.000351578 5 6 -0.001700727 0.005756800 -0.002118728 6 6 0.000601541 0.004726081 0.000725752 7 1 0.000057896 0.000754248 0.000083561 8 1 -0.000243106 0.001091393 0.000064381 9 1 0.000210381 -0.008668887 0.000237654 10 1 0.000828461 0.001867256 -0.000724379 11 1 0.000531892 0.002536768 -0.000915700 12 1 0.000157388 -0.010417417 0.000088035 13 1 0.001619338 0.004006365 0.000591960 14 1 0.001746060 0.010048978 -0.000078319 15 1 0.000012828 0.004650407 -0.001233422 16 1 0.000726755 0.002823426 -0.000853074 ------------------------------------------------------------------- Cartesian Forces: Max 0.010417417 RMS 0.003373213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007210885 RMS 0.001733682 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01232 0.01570 0.01781 0.01845 0.02085 Eigenvalues --- 0.02805 0.03083 0.04014 0.04057 0.04494 Eigenvalues --- 0.05042 0.05408 0.05753 0.05890 0.06752 Eigenvalues --- 0.07629 0.07856 0.08096 0.09105 0.09330 Eigenvalues --- 0.09766 0.10409 0.10702 0.15181 0.15715 Eigenvalues --- 0.15875 0.16358 0.18673 0.31487 0.32658 Eigenvalues --- 0.34530 0.35309 0.36015 0.36016 0.36247 Eigenvalues --- 0.36247 0.37211 0.37230 0.37231 0.37298 Eigenvalues --- 0.39013 0.430221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R19 R8 D31 D28 D25 1 0.32041 0.29409 -0.27647 -0.23617 -0.22990 D1 D2 D37 D13 D48 1 -0.19568 -0.18562 0.17846 0.17483 0.16717 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04636 -0.04836 0.00180 -0.01232 2 R2 -0.01463 0.00265 0.00141 0.01570 3 R3 0.00094 -0.00046 -0.00048 0.01781 4 R4 -0.06607 0.05073 -0.00006 0.01845 5 R5 -0.00141 0.00011 0.00250 0.02085 6 R6 0.05179 -0.04876 0.01608 0.02805 7 R7 -0.00184 0.00026 0.00044 0.03083 8 R8 0.02716 0.29409 -0.00220 0.04014 9 R9 0.00097 -0.00033 0.00002 0.04057 10 R10 -0.00921 -0.00168 0.00176 0.04494 11 R11 0.24688 0.08989 0.00044 0.05042 12 R12 0.02965 -0.05992 -0.00016 0.05408 13 R13 0.27344 0.05451 0.00070 0.05753 14 R14 0.01430 -0.00010 0.00242 0.05890 15 R15 0.00572 0.00183 0.00099 0.06752 16 R16 0.20132 0.09497 0.00012 0.07629 17 R17 0.01472 -0.00193 -0.00182 0.07856 18 R18 0.01193 -0.00201 -0.00070 0.08096 19 R19 0.00866 0.32041 -0.00117 0.09105 20 A1 -0.02684 0.00715 -0.00111 0.09330 21 A2 -0.01727 0.02097 0.00222 0.09766 22 A3 -0.01046 0.01140 -0.00062 0.10409 23 A4 -0.04081 0.00840 0.00020 0.10702 24 A5 0.00179 -0.00148 0.00335 0.15181 25 A6 0.02688 -0.00543 0.00364 0.15715 26 A7 -0.04130 0.00683 0.00188 0.15875 27 A8 0.02734 -0.00556 0.00324 0.16358 28 A9 0.00206 0.00011 -0.00109 0.18673 29 A10 0.12498 -0.02148 0.00055 0.31487 30 A11 -0.02216 0.02686 -0.00010 0.32658 31 A12 -0.03479 -0.00185 0.00032 0.34530 32 A13 0.12517 0.00398 -0.00088 0.35309 33 A14 -0.06096 0.00258 0.00006 0.36015 34 A15 -0.01598 0.01724 -0.00002 0.36016 35 A16 -0.04278 0.00454 -0.00010 0.36247 36 A17 0.10981 -0.12121 -0.00017 0.36247 37 A18 -0.03726 0.00518 0.00074 0.37211 38 A19 0.08077 -0.05420 0.00005 0.37230 39 A20 -0.05223 0.03753 -0.00030 0.37231 40 A21 -0.00699 0.03531 -0.00007 0.37298 41 A22 0.00082 0.00779 0.00196 0.39013 42 A23 0.12114 -0.05382 -0.00156 0.43022 43 A24 0.09697 -0.11304 0.000001000.00000 44 A25 -0.04437 -0.00180 0.000001000.00000 45 A26 -0.00359 -0.06499 0.000001000.00000 46 A27 -0.01861 0.04614 0.000001000.00000 47 A28 0.02367 -0.01703 0.000001000.00000 48 A29 0.07750 0.01784 0.000001000.00000 49 A30 0.08179 -0.07622 0.000001000.00000 50 A31 -0.05794 0.01881 0.000001000.00000 51 A32 -0.08446 0.11955 0.000001000.00000 52 A33 0.13929 -0.04314 0.000001000.00000 53 A34 0.09891 -0.09553 0.000001000.00000 54 A35 -0.07513 0.01041 0.000001000.00000 55 A36 0.12841 -0.10387 0.000001000.00000 56 A37 0.11626 -0.09060 0.000001000.00000 57 A38 -0.02197 -0.03463 0.000001000.00000 58 A39 0.07964 -0.04500 0.000001000.00000 59 A40 0.10948 -0.07657 0.000001000.00000 60 D1 0.26390 -0.19568 0.000001000.00000 61 D2 0.17960 -0.18562 0.000001000.00000 62 D3 0.05970 -0.04697 0.000001000.00000 63 D4 -0.02460 -0.03691 0.000001000.00000 64 D5 -0.23791 0.11457 0.000001000.00000 65 D6 -0.04124 -0.02961 0.000001000.00000 66 D7 0.00718 -0.01698 0.000001000.00000 67 D8 -0.07893 -0.00698 0.000001000.00000 68 D9 0.09332 -0.02735 0.000001000.00000 69 D10 0.00720 -0.01735 0.000001000.00000 70 D11 -0.04932 0.03810 0.000001000.00000 71 D12 -0.04333 0.04013 0.000001000.00000 72 D13 -0.27257 0.17483 0.000001000.00000 73 D14 -0.06369 0.03019 0.000001000.00000 74 D15 0.03506 0.02854 0.000001000.00000 75 D16 0.04105 0.03057 0.000001000.00000 76 D17 -0.18819 0.16527 0.000001000.00000 77 D18 0.02069 0.02063 0.000001000.00000 78 D19 -0.03007 0.06824 0.000001000.00000 79 D20 -0.05064 0.05296 0.000001000.00000 80 D21 -0.04396 0.04769 0.000001000.00000 81 D22 -0.06453 0.03241 0.000001000.00000 82 D23 0.06850 -0.06118 0.000001000.00000 83 D24 -0.01869 -0.04692 0.000001000.00000 84 D25 0.18965 -0.22990 0.000001000.00000 85 D26 0.03106 -0.06745 0.000001000.00000 86 D27 -0.05613 -0.05319 0.000001000.00000 87 D28 0.15221 -0.23617 0.000001000.00000 88 D29 0.14214 -0.10775 0.000001000.00000 89 D30 0.05495 -0.09349 0.000001000.00000 90 D31 0.26330 -0.27647 0.000001000.00000 91 D32 -0.05361 0.04556 0.000001000.00000 92 D33 -0.14080 0.05982 0.000001000.00000 93 D34 0.06755 -0.12316 0.000001000.00000 94 D35 -0.03384 0.06640 0.000001000.00000 95 D36 -0.05142 0.13552 0.000001000.00000 96 D37 -0.10912 0.17846 0.000001000.00000 97 D38 0.06079 -0.05521 0.000001000.00000 98 D39 -0.02351 -0.04514 0.000001000.00000 99 D40 -0.07388 0.11075 0.000001000.00000 100 D41 -0.06676 0.13615 0.000001000.00000 101 D42 -0.13643 0.16230 0.000001000.00000 102 D43 -0.02489 0.10073 0.000001000.00000 103 D44 -0.01777 0.12613 0.000001000.00000 104 D45 -0.08744 0.15228 0.000001000.00000 105 D46 -0.05129 0.11562 0.000001000.00000 106 D47 -0.04417 0.14102 0.000001000.00000 107 D48 -0.11384 0.16717 0.000001000.00000 108 D49 0.01251 0.04155 0.000001000.00000 109 D50 -0.00137 0.02100 0.000001000.00000 110 D51 -0.06696 0.05647 0.000001000.00000 111 D52 -0.08753 0.04120 0.000001000.00000 112 D53 -0.02438 0.02979 0.000001000.00000 113 D54 0.05740 -0.10417 0.000001000.00000 114 D55 0.13105 -0.15074 0.000001000.00000 115 D56 -0.06471 0.00257 0.000001000.00000 RFO step: Lambda0=2.586924753D-04 Lambda=-8.11291289D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.03023895 RMS(Int)= 0.00068467 Iteration 2 RMS(Cart)= 0.00060747 RMS(Int)= 0.00041323 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00041323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60004 0.00129 0.00000 0.00638 0.00630 2.60634 R2 2.03773 0.00065 0.00000 0.00287 0.00278 2.04052 R3 2.05520 -0.00017 0.00000 -0.00076 -0.00076 2.05444 R4 2.66168 -0.00055 0.00000 0.00102 0.00116 2.66283 R5 2.05837 -0.00002 0.00000 0.00001 0.00001 2.05838 R6 2.60224 0.00160 0.00000 0.00790 0.00814 2.61038 R7 2.05758 0.00009 0.00000 0.00035 0.00035 2.05792 R8 4.13213 0.00537 0.00000 0.05258 0.05243 4.18456 R9 2.05526 -0.00010 0.00000 -0.00037 -0.00037 2.05489 R10 2.03709 0.00071 0.00000 0.00512 0.00514 2.04223 R11 4.40305 0.00721 0.00000 0.14593 0.14584 4.54889 R12 2.60545 -0.00017 0.00000 0.00329 0.00315 2.60860 R13 4.18255 0.00686 0.00000 0.15077 0.15096 4.33352 R14 2.04875 0.00071 0.00000 0.00305 0.00305 2.05180 R15 2.03487 0.00052 0.00000 0.00583 0.00591 2.04078 R16 4.27908 0.00598 0.00000 0.11866 0.11893 4.39801 R17 2.04953 0.00057 0.00000 0.00286 0.00286 2.05239 R18 2.04431 0.00036 0.00000 0.00286 0.00286 2.04717 R19 4.32366 0.00614 0.00000 0.04356 0.04321 4.36687 A1 2.14623 0.00015 0.00000 -0.01577 -0.01752 2.12871 A2 2.08711 -0.00038 0.00000 0.00349 0.00377 2.09088 A3 2.00725 -0.00012 0.00000 0.00097 0.00164 2.00889 A4 2.16075 -0.00133 0.00000 -0.01391 -0.01452 2.14624 A5 2.05941 0.00065 0.00000 0.00356 0.00368 2.06309 A6 2.05148 0.00053 0.00000 0.00659 0.00677 2.05825 A7 2.15075 -0.00163 0.00000 -0.01367 -0.01407 2.13668 A8 2.05597 0.00055 0.00000 0.00425 0.00409 2.06006 A9 2.06543 0.00089 0.00000 0.00379 0.00362 2.06905 A10 1.78823 0.00302 0.00000 0.02956 0.03017 1.81840 A11 2.08803 -0.00009 0.00000 0.00257 0.00258 2.09061 A12 2.13115 -0.00024 0.00000 -0.01562 -0.01741 2.11374 A13 1.62851 0.00311 0.00000 0.03198 0.03235 1.66086 A14 1.88439 -0.00269 0.00000 -0.03828 -0.03848 1.84591 A15 2.00482 -0.00024 0.00000 -0.00393 -0.00342 2.00140 A16 1.59121 -0.00214 0.00000 -0.02814 -0.02818 1.56304 A17 1.81255 0.00037 0.00000 0.04104 0.04111 1.85366 A18 1.94588 -0.00116 0.00000 -0.01407 -0.01433 1.93155 A19 1.55928 0.00125 0.00000 0.02137 0.02166 1.58095 A20 1.75851 -0.00121 0.00000 -0.02076 -0.02031 1.73819 A21 2.08877 -0.00009 0.00000 -0.00014 -0.00029 2.08848 A22 2.11406 0.00049 0.00000 0.00078 0.00033 2.11439 A23 1.24818 0.00196 0.00000 0.04099 0.04086 1.28904 A24 1.94341 0.00063 0.00000 0.04086 0.04074 1.98415 A25 2.03939 -0.00082 0.00000 -0.01936 -0.02076 2.01862 A26 1.74925 -0.00129 0.00000 -0.00787 -0.00762 1.74164 A27 2.09305 -0.00045 0.00000 -0.00625 -0.00626 2.08680 A28 2.11667 0.00041 0.00000 0.00284 0.00233 2.11900 A29 1.22957 0.00190 0.00000 0.03478 0.03470 1.26426 A30 1.96806 0.00103 0.00000 0.02601 0.02598 1.99404 A31 2.03276 -0.00047 0.00000 -0.01343 -0.01457 2.01819 A32 1.35297 0.00034 0.00000 -0.03176 -0.03195 1.32102 A33 1.75968 0.00268 0.00000 0.03184 0.03259 1.79227 A34 1.31045 0.00020 0.00000 0.03989 0.04025 1.35070 A35 1.90468 -0.00193 0.00000 -0.04001 -0.04039 1.86429 A36 1.34735 0.00099 0.00000 0.05255 0.05283 1.40019 A37 1.46186 0.00119 0.00000 0.05116 0.05136 1.51322 A38 1.90280 -0.00117 0.00000 -0.00821 -0.00828 1.89453 A39 1.55180 0.00134 0.00000 0.02749 0.02750 1.57930 A40 1.51199 0.00153 0.00000 0.03505 0.03519 1.54718 D1 0.42340 0.00201 0.00000 0.06654 0.06603 0.48943 D2 -2.88520 0.00093 0.00000 0.04031 0.03998 -2.84521 D3 -3.04327 0.00070 0.00000 0.02490 0.02464 -3.01863 D4 -0.06867 -0.00038 0.00000 -0.00133 -0.00141 -0.07009 D5 -1.62964 -0.00335 0.00000 -0.06755 -0.06721 -1.69685 D6 1.82344 -0.00205 0.00000 -0.02826 -0.02820 1.79524 D7 0.00224 0.00008 0.00000 0.01078 0.01070 0.01294 D8 2.98184 -0.00119 0.00000 -0.02977 -0.02968 2.95217 D9 -2.97306 0.00115 0.00000 0.03716 0.03695 -2.93611 D10 0.00655 -0.00013 0.00000 -0.00339 -0.00343 0.00312 D11 0.99381 0.00003 0.00000 -0.00772 -0.00768 0.98612 D12 3.07572 -0.00113 0.00000 -0.03250 -0.03231 3.04341 D13 -0.44734 -0.00293 0.00000 -0.08585 -0.08531 -0.53266 D14 1.44850 -0.00043 0.00000 -0.01858 -0.01861 1.42989 D15 -1.98497 0.00134 0.00000 0.03300 0.03286 -1.95211 D16 0.09694 0.00018 0.00000 0.00823 0.00824 0.10518 D17 2.85706 -0.00162 0.00000 -0.04512 -0.04476 2.81230 D18 -1.53028 0.00088 0.00000 0.02214 0.02194 -1.50834 D19 -0.84515 -0.00047 0.00000 -0.01747 -0.01786 -0.86301 D20 -2.97173 -0.00067 0.00000 -0.02382 -0.02394 -2.99567 D21 -3.06447 -0.00070 0.00000 -0.01744 -0.01750 -3.08197 D22 1.09213 -0.00090 0.00000 -0.02379 -0.02358 1.06855 D23 -0.45426 0.00053 0.00000 0.02719 0.02711 -0.42714 D24 -1.73236 -0.00096 0.00000 -0.00854 -0.00857 -1.74093 D25 1.72251 0.00106 0.00000 0.05691 0.05679 1.77930 D26 0.02379 -0.00031 0.00000 0.00876 0.00871 0.03250 D27 -1.25432 -0.00180 0.00000 -0.02697 -0.02697 -1.28129 D28 2.20055 0.00022 0.00000 0.03848 0.03839 2.23894 D29 1.32825 0.00129 0.00000 0.04477 0.04474 1.37299 D30 0.05014 -0.00020 0.00000 0.00904 0.00906 0.05920 D31 -2.77817 0.00182 0.00000 0.07449 0.07442 -2.70376 D32 -2.12649 -0.00044 0.00000 -0.02825 -0.02821 -2.15470 D33 2.87859 -0.00192 0.00000 -0.06398 -0.06390 2.81469 D34 0.05028 0.00009 0.00000 0.00147 0.00146 0.05174 D35 1.95168 0.00027 0.00000 0.00203 0.00159 1.95327 D36 -2.26706 0.00021 0.00000 -0.00172 -0.00212 -2.26919 D37 -0.32379 0.00005 0.00000 -0.01139 -0.01157 -0.33536 D38 -0.95788 0.00009 0.00000 0.00015 0.00010 -0.95778 D39 2.01671 -0.00099 0.00000 -0.02608 -0.02595 1.99076 D40 0.80980 0.00068 0.00000 -0.01178 -0.01171 0.79809 D41 2.92885 0.00050 0.00000 -0.00925 -0.00923 2.91962 D42 -1.31937 -0.00015 0.00000 -0.02657 -0.02607 -1.34544 D43 -1.31071 0.00104 0.00000 0.00835 0.00781 -1.30291 D44 0.80833 0.00086 0.00000 0.01088 0.01029 0.81862 D45 2.84330 0.00021 0.00000 -0.00644 -0.00656 2.83674 D46 3.02198 0.00083 0.00000 -0.00928 -0.00933 3.01265 D47 -1.14216 0.00065 0.00000 -0.00675 -0.00686 -1.14901 D48 0.89281 -0.00001 0.00000 -0.02407 -0.02370 0.86911 D49 1.26760 0.00040 0.00000 0.00199 0.00112 1.26871 D50 -0.95173 0.00017 0.00000 0.00202 0.00148 -0.95025 D51 1.25848 -0.00100 0.00000 -0.03111 -0.03031 1.22817 D52 -0.86810 -0.00120 0.00000 -0.03746 -0.03639 -0.90449 D53 -2.91196 -0.00013 0.00000 -0.01166 -0.01133 -2.92329 D54 0.01459 -0.00025 0.00000 0.01740 0.01728 0.03188 D55 1.79710 0.00051 0.00000 0.03498 0.03491 1.83201 D56 -1.65764 -0.00122 0.00000 -0.03804 -0.03804 -1.69568 Item Value Threshold Converged? Maximum Force 0.007211 0.000450 NO RMS Force 0.001734 0.000300 NO Maximum Displacement 0.125011 0.001800 NO RMS Displacement 0.030447 0.001200 NO Predicted change in Energy=-4.282184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032298 0.012907 0.110021 2 6 0 -0.045969 -0.213145 1.468330 3 6 0 1.084650 -0.231015 2.309148 4 6 0 2.363060 -0.007407 1.836073 5 6 0 2.239919 1.974058 0.855213 6 6 0 1.161823 2.025583 -0.005366 7 1 0 -1.029569 -0.202549 1.936173 8 1 0 0.921695 -0.236383 3.385879 9 1 0 0.911544 -0.242679 -0.462306 10 1 0 -0.878730 0.129728 -0.471619 11 1 0 3.193486 0.059987 2.534853 12 1 0 2.642055 -0.283455 0.829158 13 1 0 3.241578 1.850440 0.454852 14 1 0 2.181907 2.392903 1.848922 15 1 0 1.319581 1.886562 -1.070896 16 1 0 0.242574 2.527925 0.270694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379213 0.000000 3 C 2.450123 1.409110 0.000000 4 C 2.900365 2.445604 1.381352 0.000000 5 C 3.045491 3.222585 2.882867 2.214374 0.000000 6 C 2.310846 2.939804 3.233445 2.994481 1.380413 7 H 2.123397 1.089247 2.147055 3.399711 4.073776 8 H 3.403589 2.148000 1.089006 2.128818 3.609438 9 H 1.079794 2.155240 2.776879 2.728515 2.900751 10 H 1.087164 2.138798 3.423107 3.981639 3.858498 11 H 3.984361 3.421423 2.140751 1.087402 2.719219 12 H 2.723199 2.763866 2.149100 1.080703 2.293198 13 H 3.714151 4.011668 3.524657 2.476118 1.085767 14 H 3.648148 3.449604 2.881098 2.407171 1.079933 15 H 2.561688 3.566674 3.995500 3.623042 2.136486 16 H 2.528903 3.005171 3.532158 3.657155 2.153559 6 7 8 9 10 6 C 0.000000 7 H 3.679178 0.000000 8 H 4.083466 2.431096 0.000000 9 H 2.327327 3.085811 3.848204 0.000000 10 H 2.824096 2.435287 4.272688 1.828621 0.000000 11 H 3.800518 4.273352 2.443996 3.779131 5.062280 12 H 2.866910 3.835733 3.081993 2.159678 3.776064 13 H 2.137254 4.965056 4.281076 3.263646 4.560278 14 H 2.147994 4.130081 3.295986 3.728524 4.458069 15 H 1.086080 4.350328 4.952581 2.251787 2.877180 16 H 1.083317 3.442043 4.219833 2.942968 2.749491 11 12 13 14 15 11 H 0.000000 12 H 1.825220 0.000000 13 H 2.744894 2.247897 0.000000 14 H 2.633684 2.900784 1.833194 0.000000 15 H 4.455258 3.173029 2.454238 3.086313 0.000000 16 H 4.463745 3.738081 3.080086 2.504007 1.836071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.548417 -1.436449 0.463852 2 6 0 -1.382571 -0.617175 -0.267725 3 6 0 -1.278481 0.788055 -0.258429 4 6 0 -0.317805 1.454704 0.476972 5 6 0 1.598578 0.606309 -0.237978 6 6 0 1.552870 -0.773336 -0.232483 7 1 0 -2.029508 -1.075901 -1.014386 8 1 0 -1.851511 1.348597 -0.995560 9 1 0 -0.087839 -1.108429 1.383758 10 1 0 -0.597921 -2.514411 0.331672 11 1 0 -0.217024 2.533267 0.382164 12 1 0 0.059104 1.046151 1.403764 13 1 0 2.135821 1.129249 0.547385 14 1 0 1.435999 1.166946 -1.146553 15 1 0 2.007692 -1.321314 0.587534 16 1 0 1.400145 -1.336803 -1.145038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3604444 3.4742582 2.2373539 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3138728205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541773383 A.U. after 13 cycles Convg = 0.4261D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278827 -0.000556183 0.001723185 2 6 -0.000804488 -0.001035120 -0.001229868 3 6 0.001219111 -0.001650982 0.000105115 4 6 -0.001246633 -0.005469433 -0.000335881 5 6 -0.000609651 0.003178227 0.000484896 6 6 -0.000156022 0.003102448 -0.000196106 7 1 0.000261506 0.000597697 0.000323334 8 1 -0.000326946 0.000934424 -0.000108892 9 1 0.000162127 -0.004944081 -0.000290232 10 1 0.000540276 0.000579209 -0.000656690 11 1 0.000324858 0.001076672 -0.000466949 12 1 0.000340427 -0.005343527 0.000196710 13 1 0.000436288 0.000834492 0.000520513 14 1 0.000069592 0.006235774 -0.000276358 15 1 -0.000385378 0.002046764 -0.000354628 16 1 0.000453759 0.000413618 0.000561852 ------------------------------------------------------------------- Cartesian Forces: Max 0.006235774 RMS 0.001856262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003924151 RMS 0.000786406 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01081 0.01539 0.01781 0.01854 0.02073 Eigenvalues --- 0.02297 0.03131 0.04068 0.04112 0.04616 Eigenvalues --- 0.05129 0.05482 0.05790 0.05876 0.06810 Eigenvalues --- 0.07596 0.07847 0.08171 0.09065 0.09226 Eigenvalues --- 0.09701 0.10370 0.10721 0.15073 0.15667 Eigenvalues --- 0.15799 0.16427 0.18700 0.31427 0.32732 Eigenvalues --- 0.34630 0.35463 0.36015 0.36016 0.36247 Eigenvalues --- 0.36247 0.37211 0.37230 0.37230 0.37269 Eigenvalues --- 0.39040 0.430421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R19 R8 D31 D28 D25 1 0.33239 0.30626 -0.26545 -0.23069 -0.22443 D37 D1 D2 D48 D17 1 0.18810 -0.18722 -0.18131 0.16561 0.16022 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04316 -0.04720 0.00181 -0.01081 2 R2 -0.01285 0.00225 0.00178 0.01539 3 R3 0.00005 -0.00056 -0.00075 0.01781 4 R4 -0.05239 0.05210 -0.00073 0.01854 5 R5 -0.00156 0.00025 -0.00282 0.02073 6 R6 0.05066 -0.04754 0.00712 0.02297 7 R7 -0.00175 0.00042 -0.00038 0.03131 8 R8 0.02884 0.30626 0.00057 0.04068 9 R9 0.00024 -0.00043 -0.00022 0.04112 10 R10 -0.00514 -0.00120 0.00060 0.04616 11 R11 0.25501 0.11060 0.00030 0.05129 12 R12 0.02728 -0.06102 -0.00003 0.05482 13 R13 0.28293 0.07553 0.00031 0.05790 14 R14 0.01248 0.00029 0.00104 0.05876 15 R15 0.00735 0.00231 -0.00032 0.06810 16 R16 0.21068 0.11076 -0.00001 0.07596 17 R17 0.01272 -0.00150 -0.00056 0.07847 18 R18 0.01054 -0.00145 -0.00054 0.08171 19 R19 0.00736 0.33239 0.00000 0.09065 20 A1 -0.04088 0.00513 0.00012 0.09226 21 A2 -0.01212 0.02307 0.00009 0.09701 22 A3 -0.00542 0.01530 -0.00018 0.10370 23 A4 -0.04169 0.00744 -0.00026 0.10721 24 A5 0.00359 -0.00252 -0.00022 0.15073 25 A6 0.02534 -0.00387 -0.00041 0.15667 26 A7 -0.03938 0.00554 0.00039 0.15799 27 A8 0.02283 -0.00486 -0.00019 0.16427 28 A9 0.00192 -0.00072 0.00012 0.18700 29 A10 0.11671 -0.01465 -0.00030 0.31427 30 A11 -0.01855 0.02904 0.00025 0.32732 31 A12 -0.04632 -0.00354 0.00080 0.34630 32 A13 0.11563 0.01206 0.00053 0.35463 33 A14 -0.06579 -0.00067 -0.00002 0.36015 34 A15 -0.01363 0.01931 -0.00009 0.36016 35 A16 -0.04612 0.00022 0.00003 0.36247 36 A17 0.11275 -0.11637 -0.00001 0.36247 37 A18 -0.03804 0.00643 -0.00004 0.37211 38 A19 0.07975 -0.05133 -0.00005 0.37230 39 A20 -0.05004 0.03383 -0.00011 0.37230 40 A21 -0.00779 0.03745 -0.00023 0.37269 41 A22 -0.00299 0.01215 -0.00064 0.39040 42 A23 0.11840 -0.04751 0.00004 0.43042 43 A24 0.09981 -0.10790 0.000001000.00000 44 A25 -0.05100 -0.00235 0.000001000.00000 45 A26 0.00116 -0.06912 0.000001000.00000 46 A27 -0.02472 0.04738 0.000001000.00000 47 A28 0.02368 -0.01192 0.000001000.00000 48 A29 0.07125 0.02409 0.000001000.00000 49 A30 0.08193 -0.07150 0.000001000.00000 50 A31 -0.06257 0.01965 0.000001000.00000 51 A32 -0.08923 0.11708 0.000001000.00000 52 A33 0.13105 -0.03759 0.000001000.00000 53 A34 0.10484 -0.09416 0.000001000.00000 54 A35 -0.07928 0.00466 0.000001000.00000 55 A36 0.13325 -0.10051 0.000001000.00000 56 A37 0.12075 -0.08758 0.000001000.00000 57 A38 -0.01790 -0.03449 0.000001000.00000 58 A39 0.07542 -0.04121 0.000001000.00000 59 A40 0.11161 -0.07440 0.000001000.00000 60 D1 0.25012 -0.18722 0.000001000.00000 61 D2 0.17506 -0.18131 0.000001000.00000 62 D3 0.06052 -0.04353 0.000001000.00000 63 D4 -0.01454 -0.03762 0.000001000.00000 64 D5 -0.22462 0.10196 0.000001000.00000 65 D6 -0.04240 -0.03713 0.000001000.00000 66 D7 0.01177 -0.01250 0.000001000.00000 67 D8 -0.07184 -0.01289 0.000001000.00000 68 D9 0.08887 -0.01853 0.000001000.00000 69 D10 0.00527 -0.01892 0.000001000.00000 70 D11 -0.04620 0.03045 0.000001000.00000 71 D12 -0.05107 0.03524 0.000001000.00000 72 D13 -0.26333 0.15938 0.000001000.00000 73 D14 -0.06222 0.02469 0.000001000.00000 74 D15 0.03554 0.03129 0.000001000.00000 75 D16 0.03067 0.03608 0.000001000.00000 76 D17 -0.18160 0.16022 0.000001000.00000 77 D18 0.01952 0.02553 0.000001000.00000 78 D19 -0.03541 0.06982 0.000001000.00000 79 D20 -0.05344 0.05033 0.000001000.00000 80 D21 -0.04251 0.04428 0.000001000.00000 81 D22 -0.06054 0.02479 0.000001000.00000 82 D23 0.07048 -0.05893 0.000001000.00000 83 D24 -0.01136 -0.05062 0.000001000.00000 84 D25 0.19762 -0.22443 0.000001000.00000 85 D26 0.03283 -0.06519 0.000001000.00000 86 D27 -0.04902 -0.05688 0.000001000.00000 87 D28 0.15996 -0.23069 0.000001000.00000 88 D29 0.14156 -0.09995 0.000001000.00000 89 D30 0.05972 -0.09164 0.000001000.00000 90 D31 0.26870 -0.26545 0.000001000.00000 91 D32 -0.05496 0.04149 0.000001000.00000 92 D33 -0.13680 0.04981 0.000001000.00000 93 D34 0.07218 -0.12401 0.000001000.00000 94 D35 -0.03390 0.07681 0.000001000.00000 95 D36 -0.05824 0.14561 0.000001000.00000 96 D37 -0.11561 0.18810 0.000001000.00000 97 D38 0.05292 -0.05353 0.000001000.00000 98 D39 -0.02214 -0.04762 0.000001000.00000 99 D40 -0.07237 0.10915 0.000001000.00000 100 D41 -0.07276 0.13628 0.000001000.00000 101 D42 -0.13723 0.15699 0.000001000.00000 102 D43 -0.02708 0.11130 0.000001000.00000 103 D44 -0.02747 0.13842 0.000001000.00000 104 D45 -0.09193 0.15913 0.000001000.00000 105 D46 -0.05509 0.11778 0.000001000.00000 106 D47 -0.05549 0.14490 0.000001000.00000 107 D48 -0.11995 0.16561 0.000001000.00000 108 D49 0.00435 0.04821 0.000001000.00000 109 D50 -0.00275 0.02267 0.000001000.00000 110 D51 -0.06385 0.04759 0.000001000.00000 111 D52 -0.08187 0.02810 0.000001000.00000 112 D53 -0.02408 0.02598 0.000001000.00000 113 D54 0.05906 -0.10223 0.000001000.00000 114 D55 0.13014 -0.14325 0.000001000.00000 115 D56 -0.06638 -0.00181 0.000001000.00000 RFO step: Lambda0=2.948371137D-04 Lambda=-2.60889821D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02493360 RMS(Int)= 0.00060858 Iteration 2 RMS(Cart)= 0.00048836 RMS(Int)= 0.00034617 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00034617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60634 -0.00086 0.00000 0.00336 0.00332 2.60965 R2 2.04052 0.00045 0.00000 0.00314 0.00335 2.04387 R3 2.05444 -0.00004 0.00000 -0.00040 -0.00040 2.05405 R4 2.66283 -0.00008 0.00000 -0.00342 -0.00328 2.65956 R5 2.05838 -0.00009 0.00000 -0.00045 -0.00045 2.05793 R6 2.61038 -0.00073 0.00000 0.00331 0.00351 2.61388 R7 2.05792 -0.00006 0.00000 -0.00028 -0.00028 2.05765 R8 4.18456 0.00216 0.00000 0.01403 0.01401 4.19857 R9 2.05489 0.00001 0.00000 0.00002 0.00002 2.05491 R10 2.04223 0.00012 0.00000 0.00347 0.00369 2.04592 R11 4.54889 0.00392 0.00000 0.13115 0.13100 4.67990 R12 2.60860 0.00032 0.00000 0.01048 0.01035 2.61895 R13 4.33352 0.00389 0.00000 0.13300 0.13294 4.46645 R14 2.05180 0.00012 0.00000 0.00146 0.00146 2.05326 R15 2.04078 0.00027 0.00000 0.00491 0.00517 2.04595 R16 4.39801 0.00345 0.00000 0.10062 0.10068 4.49869 R17 2.05239 0.00003 0.00000 0.00134 0.00134 2.05373 R18 2.04717 -0.00005 0.00000 0.00139 0.00139 2.04856 R19 4.36687 0.00189 0.00000 -0.00201 -0.00224 4.36462 A1 2.12871 -0.00013 0.00000 -0.01187 -0.01332 2.11538 A2 2.09088 0.00029 0.00000 0.00170 0.00177 2.09265 A3 2.00889 -0.00024 0.00000 -0.00300 -0.00246 2.00643 A4 2.14624 -0.00012 0.00000 -0.00797 -0.00838 2.13786 A5 2.06309 0.00036 0.00000 0.00435 0.00438 2.06747 A6 2.05825 -0.00031 0.00000 -0.00049 -0.00040 2.05785 A7 2.13668 0.00002 0.00000 -0.00855 -0.00880 2.12788 A8 2.06006 -0.00027 0.00000 -0.00050 -0.00068 2.05938 A9 2.06905 0.00017 0.00000 0.00273 0.00257 2.07163 A10 1.81840 0.00010 0.00000 0.00923 0.00932 1.82772 A11 2.09061 0.00031 0.00000 0.00070 0.00057 2.09118 A12 2.11374 -0.00014 0.00000 -0.01034 -0.01145 2.10229 A13 1.66086 0.00014 0.00000 0.00597 0.00626 1.66712 A14 1.84591 -0.00099 0.00000 -0.03225 -0.03245 1.81346 A15 2.00140 -0.00022 0.00000 -0.00568 -0.00526 1.99614 A16 1.56304 -0.00068 0.00000 -0.02132 -0.02117 1.54187 A17 1.85366 0.00068 0.00000 0.05154 0.05134 1.90500 A18 1.93155 -0.00048 0.00000 -0.01174 -0.01216 1.91939 A19 1.58095 0.00017 0.00000 0.01491 0.01511 1.59606 A20 1.73819 -0.00035 0.00000 -0.01921 -0.01890 1.71930 A21 2.08848 0.00022 0.00000 -0.00302 -0.00326 2.08522 A22 2.11439 -0.00026 0.00000 -0.00675 -0.00739 2.10700 A23 1.28904 0.00050 0.00000 0.03144 0.03151 1.32055 A24 1.98415 0.00067 0.00000 0.05415 0.05398 2.03813 A25 2.01862 -0.00021 0.00000 -0.01476 -0.01622 2.00240 A26 1.74164 -0.00023 0.00000 0.00613 0.00624 1.74788 A27 2.08680 0.00010 0.00000 -0.00604 -0.00619 2.08060 A28 2.11900 -0.00022 0.00000 -0.00390 -0.00449 2.11451 A29 1.26426 0.00061 0.00000 0.02163 0.02180 1.28606 A30 1.99404 0.00032 0.00000 0.02461 0.02445 2.01849 A31 2.01819 -0.00009 0.00000 -0.01019 -0.01110 2.00709 A32 1.32102 -0.00064 0.00000 -0.04641 -0.04631 1.27471 A33 1.79227 0.00015 0.00000 0.01666 0.01693 1.80920 A34 1.35070 0.00083 0.00000 0.05140 0.05176 1.40246 A35 1.86429 -0.00079 0.00000 -0.03122 -0.03143 1.83286 A36 1.40019 0.00100 0.00000 0.06149 0.06186 1.46205 A37 1.51322 0.00100 0.00000 0.06224 0.06268 1.57589 A38 1.89453 -0.00023 0.00000 -0.00156 -0.00172 1.89281 A39 1.57930 0.00036 0.00000 0.02366 0.02354 1.60284 A40 1.54718 0.00046 0.00000 0.03292 0.03333 1.58051 D1 0.48943 0.00065 0.00000 0.06630 0.06609 0.55552 D2 -2.84521 0.00019 0.00000 0.04116 0.04096 -2.80426 D3 -3.01863 0.00033 0.00000 0.02324 0.02322 -2.99541 D4 -0.07009 -0.00013 0.00000 -0.00190 -0.00191 -0.07200 D5 -1.69685 -0.00070 0.00000 -0.05240 -0.05201 -1.74886 D6 1.79524 -0.00049 0.00000 -0.01225 -0.01209 1.78315 D7 0.01294 0.00003 0.00000 0.00855 0.00842 0.02136 D8 2.95217 -0.00045 0.00000 -0.02746 -0.02746 2.92471 D9 -2.93611 0.00042 0.00000 0.03312 0.03291 -2.90320 D10 0.00312 -0.00007 0.00000 -0.00290 -0.00297 0.00015 D11 0.98612 0.00041 0.00000 0.00165 0.00189 0.98801 D12 3.04341 -0.00061 0.00000 -0.03246 -0.03243 3.01098 D13 -0.53266 -0.00081 0.00000 -0.07462 -0.07442 -0.60708 D14 1.42989 0.00007 0.00000 -0.01129 -0.01159 1.41830 D15 -1.95211 0.00095 0.00000 0.03821 0.03838 -1.91373 D16 0.10518 -0.00007 0.00000 0.00410 0.00406 0.10924 D17 2.81230 -0.00027 0.00000 -0.03806 -0.03793 2.77437 D18 -1.50834 0.00061 0.00000 0.02526 0.02490 -1.48344 D19 -0.86301 -0.00023 0.00000 -0.03201 -0.03229 -0.89530 D20 -2.99567 -0.00042 0.00000 -0.03251 -0.03242 -3.02809 D21 -3.08197 -0.00012 0.00000 -0.02074 -0.02095 -3.10292 D22 1.06855 -0.00031 0.00000 -0.02124 -0.02108 1.04747 D23 -0.42714 0.00029 0.00000 0.03264 0.03292 -0.39422 D24 -1.74093 -0.00028 0.00000 0.00463 0.00480 -1.73614 D25 1.77930 0.00038 0.00000 0.06864 0.06862 1.84792 D26 0.03250 -0.00010 0.00000 0.01640 0.01631 0.04881 D27 -1.28129 -0.00068 0.00000 -0.01162 -0.01181 -1.29310 D28 2.23894 -0.00002 0.00000 0.05239 0.05201 2.29096 D29 1.37299 0.00030 0.00000 0.04200 0.04212 1.41511 D30 0.05920 -0.00028 0.00000 0.01398 0.01400 0.07320 D31 -2.70376 0.00038 0.00000 0.07800 0.07782 -2.62593 D32 -2.15470 -0.00053 0.00000 -0.03481 -0.03448 -2.18919 D33 2.81469 -0.00110 0.00000 -0.06283 -0.06261 2.75209 D34 0.05174 -0.00044 0.00000 0.00118 0.00122 0.05296 D35 1.95327 0.00006 0.00000 -0.01312 -0.01358 1.93968 D36 -2.26919 0.00024 0.00000 -0.02051 -0.02081 -2.28999 D37 -0.33536 0.00031 0.00000 -0.02811 -0.02852 -0.36388 D38 -0.95778 -0.00041 0.00000 -0.00301 -0.00309 -0.96087 D39 1.99076 -0.00087 0.00000 -0.02815 -0.02822 1.96254 D40 0.79809 0.00018 0.00000 -0.02118 -0.02100 0.77709 D41 2.91962 0.00038 0.00000 -0.01858 -0.01853 2.90109 D42 -1.34544 0.00028 0.00000 -0.02935 -0.02896 -1.37441 D43 -1.30291 0.00022 0.00000 -0.01347 -0.01380 -1.31671 D44 0.81862 0.00042 0.00000 -0.01087 -0.01134 0.80729 D45 2.83674 0.00033 0.00000 -0.02164 -0.02176 2.81498 D46 3.01265 0.00019 0.00000 -0.02596 -0.02584 2.98680 D47 -1.14901 0.00039 0.00000 -0.02336 -0.02338 -1.17239 D48 0.86911 0.00029 0.00000 -0.03414 -0.03381 0.83530 D49 1.26871 -0.00018 0.00000 -0.01582 -0.01632 1.25240 D50 -0.95025 -0.00008 0.00000 -0.00455 -0.00497 -0.95522 D51 1.22817 -0.00019 0.00000 -0.03134 -0.03087 1.19731 D52 -0.90449 -0.00039 0.00000 -0.03184 -0.03099 -0.93548 D53 -2.92329 -0.00015 0.00000 -0.01515 -0.01489 -2.93818 D54 0.03188 0.00005 0.00000 0.03013 0.02995 0.06183 D55 1.83201 0.00006 0.00000 0.03949 0.03916 1.87117 D56 -1.69568 -0.00077 0.00000 -0.03733 -0.03745 -1.73313 Item Value Threshold Converged? Maximum Force 0.003924 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.115713 0.001800 NO RMS Displacement 0.025025 0.001200 NO Predicted change in Energy=-1.293235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034980 0.011752 0.118277 2 6 0 -0.047683 -0.230262 1.475358 3 6 0 1.086136 -0.258726 2.308636 4 6 0 2.358333 -0.020169 1.820916 5 6 0 2.231881 1.983938 0.870181 6 6 0 1.161541 2.023993 -0.009283 7 1 0 -1.027766 -0.199891 1.949128 8 1 0 0.928946 -0.249167 3.386047 9 1 0 0.897731 -0.299607 -0.454879 10 1 0 -0.872160 0.159611 -0.461984 11 1 0 3.193807 0.070259 2.511043 12 1 0 2.634193 -0.344687 0.825560 13 1 0 3.241663 1.892770 0.479551 14 1 0 2.163875 2.448555 1.845719 15 1 0 1.343844 1.894474 -1.072813 16 1 0 0.252577 2.560616 0.237674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380967 0.000000 3 C 2.444536 1.407376 0.000000 4 C 2.880619 2.439767 1.383208 0.000000 5 C 3.046514 3.235016 2.900246 2.221786 0.000000 6 C 2.309659 2.957710 3.254112 2.993416 1.385889 7 H 2.127495 1.089010 2.145061 3.393288 4.069217 8 H 3.397877 2.145901 1.088859 2.131953 3.607489 9 H 1.081569 2.150449 2.770232 2.718582 2.958093 10 H 1.086954 2.141275 3.418518 3.959803 3.838997 11 H 3.963198 3.416169 2.142773 1.087414 2.698128 12 H 2.717206 2.761845 2.145550 1.082656 2.363544 13 H 3.735179 4.039640 3.552574 2.497772 1.086538 14 H 3.668005 3.493453 2.950455 2.476496 1.082668 15 H 2.583886 3.597781 4.017074 3.615068 2.138186 16 H 2.560921 3.067739 3.596164 3.687997 2.156447 6 7 8 9 10 6 C 0.000000 7 H 3.684305 0.000000 8 H 4.092630 2.428144 0.000000 9 H 2.380603 3.081677 3.841384 0.000000 10 H 2.795854 2.442727 4.268304 1.828509 0.000000 11 H 3.781432 4.267365 2.448930 3.769013 5.037753 12 H 2.911411 3.833186 3.077838 2.157976 3.769164 13 H 2.140815 4.976636 4.287688 3.342708 4.562222 14 H 2.150804 4.148678 3.342957 3.801088 4.447726 15 H 1.086787 4.375275 4.964753 2.322682 2.879850 16 H 1.084051 3.491240 4.273711 3.012762 2.742149 11 12 13 14 15 11 H 0.000000 12 H 1.823788 0.000000 13 H 2.729614 2.344132 0.000000 14 H 2.675763 3.010669 1.826729 0.000000 15 H 4.426528 3.206660 2.451848 3.081767 0.000000 16 H 4.474474 3.802433 3.072321 2.500285 1.830843 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.535815 1.433810 0.457065 2 6 0 1.384807 0.629124 -0.276939 3 6 0 1.299510 -0.775538 -0.257993 4 6 0 0.338342 -1.439922 0.482287 5 6 0 -1.596823 -0.625532 -0.244515 6 6 0 -1.569319 0.759718 -0.212665 7 1 0 2.004689 1.091813 -1.043495 8 1 0 1.857084 -1.331609 -1.009997 9 1 0 0.138515 1.108076 1.408823 10 1 0 0.547070 2.510580 0.309044 11 1 0 0.224338 -2.516346 0.378455 12 1 0 0.010996 -1.045956 1.436112 13 1 0 -2.144174 -1.167152 0.522048 14 1 0 -1.477198 -1.159798 -1.178549 15 1 0 -2.038507 1.280545 0.617822 16 1 0 -1.476802 1.339885 -1.123715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3798613 3.4297281 2.2288556 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8402189905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543188643 A.U. after 14 cycles Convg = 0.3933D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403223 0.001573699 -0.001005891 2 6 -0.000009080 0.000177802 0.000492348 3 6 -0.001008551 0.001004174 -0.000015391 4 6 0.002078954 -0.001844565 -0.001102792 5 6 -0.000375570 0.000533827 0.001476217 6 6 -0.000242487 0.000889934 -0.000207862 7 1 0.000016122 0.000390490 0.000252185 8 1 -0.000249641 0.000621409 0.000049650 9 1 0.000270709 -0.002150927 -0.000400065 10 1 0.000192850 -0.000459129 -0.000577454 11 1 0.000199988 -0.000298543 -0.000061123 12 1 0.000303872 -0.001688873 -0.000340939 13 1 -0.000025061 -0.001113257 0.000285781 14 1 -0.000892628 0.002928285 -0.000236212 15 1 -0.000560850 0.000412007 -0.000011199 16 1 -0.000101850 -0.000976333 0.001402748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002928285 RMS 0.000933829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001543876 RMS 0.000478659 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00977 0.01450 0.01769 0.01859 0.01949 Eigenvalues --- 0.02124 0.03195 0.04092 0.04223 0.04717 Eigenvalues --- 0.05226 0.05556 0.05808 0.05940 0.06892 Eigenvalues --- 0.07555 0.07763 0.08193 0.08966 0.09161 Eigenvalues --- 0.09687 0.10305 0.10698 0.14932 0.15588 Eigenvalues --- 0.15726 0.16512 0.18697 0.31179 0.32699 Eigenvalues --- 0.34626 0.35507 0.36015 0.36016 0.36247 Eigenvalues --- 0.36247 0.37207 0.37225 0.37230 0.37231 Eigenvalues --- 0.39049 0.430471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R19 R8 D31 D28 D25 1 0.34577 0.31257 -0.25700 -0.22674 -0.22368 D37 D1 D2 D48 D45 1 0.19245 -0.18450 -0.18040 0.16201 0.16054 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04051 -0.04919 0.00019 -0.00977 2 R2 -0.01097 0.00070 0.00130 0.01450 3 R3 -0.00048 -0.00084 -0.00063 0.01769 4 R4 -0.04460 0.05238 -0.00055 0.01859 5 R5 -0.00189 -0.00010 0.00151 0.01949 6 R6 0.04906 -0.05066 -0.00055 0.02124 7 R7 -0.00198 0.00013 -0.00002 0.03195 8 R8 0.01351 0.31257 0.00002 0.04092 9 R9 -0.00018 -0.00071 -0.00045 0.04223 10 R10 -0.00250 -0.00245 -0.00028 0.04717 11 R11 0.25088 0.10556 0.00038 0.05226 12 R12 0.02846 -0.06139 -0.00001 0.05556 13 R13 0.27859 0.07198 -0.00018 0.05808 14 R14 0.01058 0.00050 0.00050 0.05940 15 R15 0.00877 0.00130 0.00001 0.06892 16 R16 0.20705 0.10836 0.00004 0.07555 17 R17 0.01074 -0.00100 -0.00030 0.07763 18 R18 0.00899 -0.00108 -0.00039 0.08193 19 R19 -0.01285 0.34577 -0.00008 0.08966 20 A1 -0.05020 0.00421 0.00126 0.09161 21 A2 -0.00985 0.02451 -0.00149 0.09687 22 A3 -0.00322 0.02031 -0.00009 0.10305 23 A4 -0.03977 0.00730 0.00002 0.10698 24 A5 0.00485 -0.00357 -0.00182 0.14932 25 A6 0.02177 -0.00289 -0.00281 0.15588 26 A7 -0.03552 0.00433 -0.00090 0.15726 27 A8 0.01784 -0.00383 0.00148 0.16512 28 A9 0.00121 -0.00157 0.00089 0.18697 29 A10 0.10244 -0.00128 -0.00020 0.31179 30 A11 -0.01690 0.02966 0.00011 0.32699 31 A12 -0.05184 -0.00385 0.00035 0.34626 32 A13 0.09942 0.02570 -0.00035 0.35507 33 A14 -0.06586 -0.00249 0.00004 0.36015 34 A15 -0.01247 0.02090 0.00012 0.36016 35 A16 -0.04465 -0.00446 0.00008 0.36247 36 A17 0.11786 -0.11965 0.00009 0.36247 37 A18 -0.03815 0.00799 -0.00031 0.37207 38 A19 0.07705 -0.04621 0.00027 0.37225 39 A20 -0.04775 0.03238 0.00000 0.37230 40 A21 -0.00999 0.03798 -0.00009 0.37231 41 A22 -0.00921 0.01972 0.00097 0.39049 42 A23 0.11348 -0.04290 -0.00038 0.43047 43 A24 0.10577 -0.11268 0.000001000.00000 44 A25 -0.05527 -0.00091 0.000001000.00000 45 A26 0.01017 -0.07295 0.000001000.00000 46 A27 -0.03055 0.04739 0.000001000.00000 47 A28 0.02128 -0.00562 0.000001000.00000 48 A29 0.06171 0.02682 0.000001000.00000 49 A30 0.08086 -0.06691 0.000001000.00000 50 A31 -0.06535 0.02093 0.000001000.00000 51 A32 -0.09734 0.12346 0.000001000.00000 52 A33 0.11899 -0.02775 0.000001000.00000 53 A34 0.11343 -0.10281 0.000001000.00000 54 A35 -0.07776 0.00086 0.000001000.00000 55 A36 0.13989 -0.10745 0.000001000.00000 56 A37 0.12795 -0.09596 0.000001000.00000 57 A38 -0.01247 -0.03546 0.000001000.00000 58 A39 0.07020 -0.03733 0.000001000.00000 59 A40 0.11385 -0.07415 0.000001000.00000 60 D1 0.24192 -0.18450 0.000001000.00000 61 D2 0.17405 -0.18040 0.000001000.00000 62 D3 0.06138 -0.04038 0.000001000.00000 63 D4 -0.00649 -0.03628 0.000001000.00000 64 D5 -0.20885 0.09289 0.000001000.00000 65 D6 -0.03587 -0.04573 0.000001000.00000 66 D7 0.01380 -0.00954 0.000001000.00000 67 D8 -0.06520 -0.01496 0.000001000.00000 68 D9 0.08327 -0.01353 0.000001000.00000 69 D10 0.00427 -0.01895 0.000001000.00000 70 D11 -0.04050 0.02014 0.000001000.00000 71 D12 -0.05650 0.03287 0.000001000.00000 72 D13 -0.25388 0.15012 0.000001000.00000 73 D14 -0.06016 0.02001 0.000001000.00000 74 D15 0.03690 0.02589 0.000001000.00000 75 D16 0.02090 0.03862 0.000001000.00000 76 D17 -0.17648 0.15587 0.000001000.00000 77 D18 0.01723 0.02576 0.000001000.00000 78 D19 -0.04414 0.07510 0.000001000.00000 79 D20 -0.05765 0.05203 0.000001000.00000 80 D21 -0.04257 0.04292 0.000001000.00000 81 D22 -0.05609 0.01985 0.000001000.00000 82 D23 0.07485 -0.06156 0.000001000.00000 83 D24 0.00029 -0.05601 0.000001000.00000 84 D25 0.20974 -0.22368 0.000001000.00000 85 D26 0.03709 -0.06462 0.000001000.00000 86 D27 -0.03748 -0.05908 0.000001000.00000 87 D28 0.17197 -0.22674 0.000001000.00000 88 D29 0.14106 -0.09489 0.000001000.00000 89 D30 0.06650 -0.08934 0.000001000.00000 90 D31 0.27595 -0.25700 0.000001000.00000 91 D32 -0.05648 0.04470 0.000001000.00000 92 D33 -0.13104 0.05025 0.000001000.00000 93 D34 0.07840 -0.11742 0.000001000.00000 94 D35 -0.04050 0.08126 0.000001000.00000 95 D36 -0.07177 0.14926 0.000001000.00000 96 D37 -0.13073 0.19245 0.000001000.00000 97 D38 0.04714 -0.04679 0.000001000.00000 98 D39 -0.02072 -0.04269 0.000001000.00000 99 D40 -0.07496 0.10336 0.000001000.00000 100 D41 -0.08214 0.13063 0.000001000.00000 101 D42 -0.14120 0.14766 0.000001000.00000 102 D43 -0.03725 0.11624 0.000001000.00000 103 D44 -0.04444 0.14350 0.000001000.00000 104 D45 -0.10350 0.16054 0.000001000.00000 105 D46 -0.06408 0.11771 0.000001000.00000 106 D47 -0.07127 0.14498 0.000001000.00000 107 D48 -0.13033 0.16201 0.000001000.00000 108 D49 -0.00754 0.05663 0.000001000.00000 109 D50 -0.00598 0.02445 0.000001000.00000 110 D51 -0.06156 0.04526 0.000001000.00000 111 D52 -0.07507 0.02219 0.000001000.00000 112 D53 -0.02496 0.02679 0.000001000.00000 113 D54 0.06474 -0.10299 0.000001000.00000 114 D55 0.13095 -0.13632 0.000001000.00000 115 D56 -0.06660 0.00327 0.000001000.00000 RFO step: Lambda0=3.880515512D-06 Lambda=-4.35338034D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01033542 RMS(Int)= 0.00008199 Iteration 2 RMS(Cart)= 0.00008068 RMS(Int)= 0.00003346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60965 0.00042 0.00000 0.00215 0.00215 2.61180 R2 2.04387 0.00041 0.00000 0.00206 0.00211 2.04598 R3 2.05405 0.00008 0.00000 0.00017 0.00017 2.05422 R4 2.65956 -0.00015 0.00000 0.00075 0.00075 2.66031 R5 2.05793 0.00011 0.00000 0.00032 0.00032 2.05825 R6 2.61388 0.00094 0.00000 0.00272 0.00272 2.61661 R7 2.05765 0.00009 0.00000 0.00030 0.00030 2.05795 R8 4.19857 -0.00025 0.00000 0.00927 0.00926 4.20783 R9 2.05491 0.00009 0.00000 0.00029 0.00029 2.05520 R10 2.04592 0.00025 0.00000 0.00216 0.00219 2.04811 R11 4.67990 0.00113 0.00000 0.05864 0.05862 4.73852 R12 2.61895 0.00022 0.00000 0.00136 0.00136 2.62031 R13 4.46645 0.00135 0.00000 0.05379 0.05378 4.52023 R14 2.05326 -0.00003 0.00000 0.00021 0.00021 2.05347 R15 2.04595 0.00030 0.00000 0.00249 0.00253 2.04848 R16 4.49869 0.00111 0.00000 0.04167 0.04167 4.54035 R17 2.05373 -0.00013 0.00000 -0.00018 -0.00018 2.05355 R18 2.04856 -0.00008 0.00000 0.00007 0.00007 2.04863 R19 4.36462 -0.00113 0.00000 -0.00229 -0.00231 4.36232 A1 2.11538 0.00002 0.00000 -0.00125 -0.00126 2.11412 A2 2.09265 0.00032 0.00000 0.00084 0.00081 2.09346 A3 2.00643 -0.00031 0.00000 -0.00329 -0.00329 2.00314 A4 2.13786 0.00023 0.00000 -0.00136 -0.00139 2.13647 A5 2.06747 0.00004 0.00000 0.00155 0.00155 2.06902 A6 2.05785 -0.00028 0.00000 -0.00169 -0.00169 2.05617 A7 2.12788 0.00058 0.00000 -0.00177 -0.00181 2.12607 A8 2.05938 -0.00040 0.00000 -0.00179 -0.00181 2.05757 A9 2.07163 -0.00017 0.00000 0.00102 0.00102 2.07264 A10 1.82772 -0.00151 0.00000 -0.01173 -0.01180 1.81591 A11 2.09118 0.00027 0.00000 0.00204 0.00195 2.09313 A12 2.10229 0.00008 0.00000 -0.00164 -0.00158 2.10072 A13 1.66712 -0.00154 0.00000 -0.01425 -0.01421 1.65290 A14 1.81346 0.00037 0.00000 -0.00789 -0.00790 1.80556 A15 1.99614 -0.00013 0.00000 -0.00132 -0.00129 1.99486 A16 1.54187 0.00044 0.00000 -0.00168 -0.00166 1.54021 A17 1.90500 0.00075 0.00000 0.01886 0.01880 1.92380 A18 1.91939 0.00014 0.00000 -0.00275 -0.00280 1.91659 A19 1.59606 -0.00049 0.00000 -0.00383 -0.00382 1.59224 A20 1.71930 0.00017 0.00000 -0.00631 -0.00628 1.71302 A21 2.08522 0.00022 0.00000 0.00120 0.00116 2.08639 A22 2.10700 -0.00055 0.00000 -0.00654 -0.00664 2.10036 A23 1.32055 -0.00042 0.00000 0.00391 0.00394 1.32449 A24 2.03813 0.00063 0.00000 0.02356 0.02355 2.06168 A25 2.00240 0.00020 0.00000 -0.00355 -0.00362 1.99878 A26 1.74788 0.00044 0.00000 0.00279 0.00279 1.75066 A27 2.08060 0.00019 0.00000 0.00168 0.00168 2.08228 A28 2.11451 -0.00033 0.00000 -0.00500 -0.00501 2.10950 A29 1.28606 -0.00020 0.00000 0.00424 0.00426 1.29032 A30 2.01849 -0.00025 0.00000 0.00286 0.00284 2.02133 A31 2.00709 0.00018 0.00000 -0.00028 -0.00030 2.00679 A32 1.27471 -0.00109 0.00000 -0.01980 -0.01976 1.25495 A33 1.80920 -0.00112 0.00000 -0.00630 -0.00636 1.80285 A34 1.40246 0.00102 0.00000 0.02206 0.02210 1.42456 A35 1.83286 0.00008 0.00000 -0.00516 -0.00515 1.82771 A36 1.46205 0.00077 0.00000 0.02341 0.02347 1.48552 A37 1.57589 0.00066 0.00000 0.02681 0.02690 1.60279 A38 1.89281 0.00049 0.00000 0.00049 0.00046 1.89326 A39 1.60284 -0.00023 0.00000 0.00309 0.00306 1.60590 A40 1.58051 -0.00037 0.00000 0.00511 0.00517 1.58567 D1 0.55552 0.00002 0.00000 0.01189 0.01190 0.56742 D2 -2.80426 -0.00006 0.00000 0.00365 0.00364 -2.80062 D3 -2.99541 0.00004 0.00000 0.00064 0.00066 -2.99475 D4 -0.07200 -0.00004 0.00000 -0.00760 -0.00760 -0.07960 D5 -1.74886 0.00072 0.00000 -0.00561 -0.00558 -1.75443 D6 1.78315 0.00056 0.00000 0.00424 0.00424 1.78739 D7 0.02136 -0.00003 0.00000 0.00080 0.00077 0.02213 D8 2.92471 -0.00003 0.00000 -0.01128 -0.01130 2.91340 D9 -2.90320 0.00001 0.00000 0.00861 0.00859 -2.89461 D10 0.00015 0.00001 0.00000 -0.00347 -0.00348 -0.00333 D11 0.98801 0.00043 0.00000 0.01085 0.01084 0.99886 D12 3.01098 -0.00010 0.00000 -0.00711 -0.00714 3.00384 D13 -0.60708 0.00038 0.00000 -0.00964 -0.00966 -0.61674 D14 1.41830 0.00025 0.00000 0.00282 0.00278 1.42108 D15 -1.91373 0.00046 0.00000 0.02339 0.02339 -1.89033 D16 0.10924 -0.00007 0.00000 0.00543 0.00541 0.11465 D17 2.77437 0.00041 0.00000 0.00289 0.00289 2.77726 D18 -1.48344 0.00028 0.00000 0.01535 0.01533 -1.46811 D19 -0.89530 -0.00019 0.00000 -0.01812 -0.01810 -0.91340 D20 -3.02809 -0.00025 0.00000 -0.01702 -0.01696 -3.04506 D21 -3.10292 0.00008 0.00000 -0.01054 -0.01061 -3.11353 D22 1.04747 0.00002 0.00000 -0.00944 -0.00948 1.03800 D23 -0.39422 0.00011 0.00000 0.01232 0.01239 -0.38184 D24 -1.73614 0.00009 0.00000 0.00589 0.00591 -1.73023 D25 1.84792 -0.00006 0.00000 0.01523 0.01525 1.86316 D26 0.04881 0.00009 0.00000 0.00518 0.00517 0.05399 D27 -1.29310 0.00007 0.00000 -0.00126 -0.00130 -1.29440 D28 2.29096 -0.00009 0.00000 0.00809 0.00803 2.29899 D29 1.41511 -0.00030 0.00000 0.00627 0.00630 1.42141 D30 0.07320 -0.00031 0.00000 -0.00016 -0.00017 0.07303 D31 -2.62593 -0.00047 0.00000 0.00918 0.00916 -2.61677 D32 -2.18919 -0.00055 0.00000 -0.01648 -0.01641 -2.20560 D33 2.75209 -0.00057 0.00000 -0.02292 -0.02289 2.72920 D34 0.05296 -0.00072 0.00000 -0.01357 -0.01355 0.03940 D35 1.93968 0.00018 0.00000 -0.00335 -0.00338 1.93630 D36 -2.28999 0.00026 0.00000 -0.00205 -0.00206 -2.29205 D37 -0.36388 0.00042 0.00000 -0.00104 -0.00104 -0.36491 D38 -0.96087 -0.00053 0.00000 -0.01031 -0.01031 -0.97118 D39 1.96254 -0.00061 0.00000 -0.01855 -0.01857 1.94397 D40 0.77709 0.00021 0.00000 -0.00061 -0.00060 0.77649 D41 2.90109 0.00045 0.00000 0.00261 0.00259 2.90368 D42 -1.37441 0.00061 0.00000 0.00261 0.00260 -1.37181 D43 -1.31671 -0.00006 0.00000 -0.00369 -0.00368 -1.32039 D44 0.80729 0.00017 0.00000 -0.00048 -0.00049 0.80680 D45 2.81498 0.00033 0.00000 -0.00048 -0.00048 2.81450 D46 2.98680 0.00005 0.00000 -0.00546 -0.00544 2.98136 D47 -1.17239 0.00028 0.00000 -0.00225 -0.00225 -1.17464 D48 0.83530 0.00044 0.00000 -0.00225 -0.00224 0.83306 D49 1.25240 -0.00046 0.00000 -0.01421 -0.01414 1.23826 D50 -0.95522 -0.00020 0.00000 -0.00663 -0.00665 -0.96187 D51 1.19731 0.00004 0.00000 -0.01448 -0.01452 1.18279 D52 -0.93548 -0.00002 0.00000 -0.01338 -0.01338 -0.94886 D53 -2.93818 -0.00023 0.00000 -0.01057 -0.01056 -2.94873 D54 0.06183 0.00022 0.00000 0.01082 0.01080 0.07264 D55 1.87117 -0.00019 0.00000 0.00478 0.00472 1.87589 D56 -1.73313 -0.00044 0.00000 -0.01798 -0.01799 -1.75112 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.048101 0.001800 NO RMS Displacement 0.010358 0.001200 NO Predicted change in Energy=-2.191257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038088 0.008026 0.115305 2 6 0 -0.046209 -0.227748 1.474537 3 6 0 1.088934 -0.260251 2.306537 4 6 0 2.362293 -0.031090 1.813288 5 6 0 2.225317 1.985863 0.879869 6 6 0 1.158849 2.022518 -0.005563 7 1 0 -1.024429 -0.181075 1.951207 8 1 0 0.931845 -0.233903 3.383845 9 1 0 0.895039 -0.322356 -0.458008 10 1 0 -0.867606 0.160500 -0.466192 11 1 0 3.200891 0.064014 2.499222 12 1 0 2.634452 -0.370141 0.820499 13 1 0 3.238252 1.902454 0.495404 14 1 0 2.149856 2.467168 1.848229 15 1 0 1.345786 1.898426 -1.068841 16 1 0 0.250541 2.561054 0.239793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382103 0.000000 3 C 2.444944 1.407774 0.000000 4 C 2.878646 2.440144 1.384649 0.000000 5 C 3.046370 3.227001 2.893403 2.226687 0.000000 6 C 2.308440 2.950688 3.249882 2.995630 1.386610 7 H 2.129610 1.089177 2.144488 3.392845 4.050215 8 H 3.397158 2.145246 1.089019 2.134001 3.587524 9 H 1.082685 2.151658 2.772033 2.719642 2.981179 10 H 1.087045 2.142862 3.419518 3.957900 3.835362 11 H 3.961000 3.417420 2.145376 1.087565 2.695840 12 H 2.716877 2.762967 2.146861 1.083816 2.392002 13 H 3.738233 4.035361 3.546416 2.498542 1.086649 14 H 3.675591 3.496415 2.962165 2.507518 1.084007 15 H 2.585709 3.595419 4.014853 3.614275 2.139787 16 H 2.564876 3.064322 3.596401 3.695211 2.154131 6 7 8 9 10 6 C 0.000000 7 H 3.667625 0.000000 8 H 4.078118 2.425335 0.000000 9 H 2.402652 3.083608 3.843047 0.000000 10 H 2.790306 2.446443 4.268062 1.827603 0.000000 11 H 3.778839 4.267753 2.453544 3.769807 5.035440 12 H 2.929950 3.834274 3.080288 2.159264 3.768496 13 H 2.142266 4.962953 4.269264 3.368890 4.562580 14 H 2.148570 4.135200 3.337281 3.830762 4.447734 15 H 1.086694 4.366112 4.954249 2.346947 2.877964 16 H 1.084086 3.474732 4.261574 3.035845 2.740681 11 12 13 14 15 11 H 0.000000 12 H 1.824131 0.000000 13 H 2.719658 2.373805 0.000000 14 H 2.702521 3.056369 1.825827 0.000000 15 H 4.420131 3.221283 2.455261 3.078846 0.000000 16 H 4.477141 3.822585 3.070098 2.490638 1.830618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.534683 1.433744 0.460669 2 6 0 1.378070 0.631966 -0.285025 3 6 0 1.297604 -0.773342 -0.263537 4 6 0 0.346049 -1.438556 0.490975 5 6 0 -1.592153 -0.628961 -0.247985 6 6 0 -1.568935 0.756843 -0.206780 7 1 0 1.980717 1.094557 -1.065495 8 1 0 1.839009 -1.326369 -1.029698 9 1 0 0.160422 1.109473 1.423469 10 1 0 0.538254 2.510647 0.312574 11 1 0 0.226679 -2.514585 0.387488 12 1 0 0.037205 -1.046072 1.452863 13 1 0 -2.138823 -1.178527 0.513550 14 1 0 -1.489645 -1.150499 -1.192740 15 1 0 -2.040705 1.272216 0.625523 16 1 0 -1.485017 1.338996 -1.117438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3665476 3.4324261 2.2350403 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7638875924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543504376 A.U. after 12 cycles Convg = 0.3856D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567412 0.001832721 -0.000937133 2 6 0.000669146 0.000147733 0.000713365 3 6 -0.001168177 0.001467897 -0.000656443 4 6 0.001478039 -0.000549369 -0.000814424 5 6 0.000373324 0.000325297 0.001457143 6 6 -0.000446484 0.000204885 -0.000352738 7 1 0.000034652 0.000214923 0.000025059 8 1 -0.000037439 0.000296502 -0.000028379 9 1 0.000187340 -0.001245100 0.000005428 10 1 0.000075330 -0.000517750 -0.000352145 11 1 -0.000038225 -0.000635786 0.000078790 12 1 0.000087234 -0.000525816 -0.000155293 13 1 -0.000104470 -0.001233525 0.000055512 14 1 -0.000843924 0.001255340 -0.000205705 15 1 -0.000557318 0.000006550 -0.000036812 16 1 -0.000276441 -0.001044502 0.001203776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832721 RMS 0.000721797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001462188 RMS 0.000382603 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 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00982 0.01214 0.01720 0.01836 0.01884 Eigenvalues --- 0.02147 0.03220 0.04107 0.04271 0.04745 Eigenvalues --- 0.05274 0.05567 0.05805 0.05998 0.06937 Eigenvalues --- 0.07520 0.07715 0.08164 0.08901 0.09070 Eigenvalues --- 0.09624 0.10211 0.10676 0.14722 0.15333 Eigenvalues --- 0.15693 0.16511 0.18642 0.31060 0.32690 Eigenvalues --- 0.34597 0.35489 0.36015 0.36016 0.36247 Eigenvalues --- 0.36247 0.37202 0.37220 0.37230 0.37231 Eigenvalues --- 0.39042 0.430311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R19 R8 D31 D28 D25 1 0.36215 0.31856 -0.24646 -0.22259 -0.22228 D37 D1 D2 D48 D45 1 0.18804 -0.18607 -0.18271 0.15813 0.15696 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04046 -0.04960 -0.00029 -0.00982 2 R2 -0.00988 0.00017 0.00135 0.01214 3 R3 -0.00051 -0.00107 0.00051 0.01720 4 R4 -0.04256 0.05555 0.00044 0.01836 5 R5 -0.00183 -0.00003 0.00017 0.01884 6 R6 0.04933 -0.05142 0.00003 0.02147 7 R7 -0.00192 0.00022 -0.00004 0.03220 8 R8 0.01179 0.31856 -0.00002 0.04107 9 R9 -0.00019 -0.00052 -0.00033 0.04271 10 R10 -0.00143 -0.00291 -0.00019 0.04745 11 R11 0.25709 0.09629 0.00034 0.05274 12 R12 0.02843 -0.06346 0.00009 0.05567 13 R13 0.28318 0.06336 -0.00012 0.05805 14 R14 0.01012 0.00067 0.00023 0.05998 15 R15 0.00982 0.00072 0.00009 0.06937 16 R16 0.21057 0.10193 -0.00002 0.07520 17 R17 0.01014 -0.00065 -0.00048 0.07715 18 R18 0.00856 -0.00090 -0.00025 0.08164 19 R19 -0.01778 0.36215 -0.00007 0.08901 20 A1 -0.05126 0.00326 0.00129 0.09070 21 A2 -0.00960 0.02572 -0.00125 0.09624 22 A3 -0.00365 0.02326 0.00017 0.10211 23 A4 -0.03858 0.00656 -0.00030 0.10676 24 A5 0.00491 -0.00323 -0.00212 0.14722 25 A6 0.02021 -0.00261 -0.00190 0.15333 26 A7 -0.03416 0.00191 -0.00045 0.15693 27 A8 0.01594 -0.00344 0.00079 0.16511 28 A9 0.00087 -0.00091 0.00062 0.18642 29 A10 0.09441 0.01336 -0.00029 0.31060 30 A11 -0.01598 0.03119 0.00018 0.32690 31 A12 -0.05156 -0.00625 0.00049 0.34597 32 A13 0.09101 0.04132 0.00042 0.35489 33 A14 -0.06559 -0.00719 0.00000 0.36015 34 A15 -0.01190 0.02060 -0.00001 0.36016 35 A16 -0.04296 -0.01128 0.00005 0.36247 36 A17 0.12047 -0.12584 -0.00003 0.36247 37 A18 -0.03805 0.00950 -0.00013 0.37202 38 A19 0.07395 -0.03947 0.00007 0.37220 39 A20 -0.04749 0.03394 -0.00003 0.37230 40 A21 -0.01015 0.03770 -0.00002 0.37231 41 A22 -0.01227 0.02589 0.00024 0.39042 42 A23 0.11110 -0.03793 -0.00073 0.43031 43 A24 0.10990 -0.12037 0.000001000.00000 44 A25 -0.05636 -0.00391 0.000001000.00000 45 A26 0.01272 -0.07570 0.000001000.00000 46 A27 -0.03104 0.04490 0.000001000.00000 47 A28 0.02009 -0.00268 0.000001000.00000 48 A29 0.05914 0.03017 0.000001000.00000 49 A30 0.07965 -0.06339 0.000001000.00000 50 A31 -0.06474 0.01940 0.000001000.00000 51 A32 -0.10119 0.13383 0.000001000.00000 52 A33 0.11266 -0.01768 0.000001000.00000 53 A34 0.11803 -0.11430 0.000001000.00000 54 A35 -0.07621 -0.00381 0.000001000.00000 55 A36 0.14381 -0.11571 0.000001000.00000 56 A37 0.13307 -0.10524 0.000001000.00000 57 A38 -0.01079 -0.03825 0.000001000.00000 58 A39 0.06784 -0.03207 0.000001000.00000 59 A40 0.11352 -0.07102 0.000001000.00000 60 D1 0.23921 -0.18607 0.000001000.00000 61 D2 0.17222 -0.18271 0.000001000.00000 62 D3 0.06015 -0.03616 0.000001000.00000 63 D4 -0.00684 -0.03280 0.000001000.00000 64 D5 -0.20288 0.08788 0.000001000.00000 65 D6 -0.03189 -0.05565 0.000001000.00000 66 D7 0.01366 -0.00527 0.000001000.00000 67 D8 -0.06514 -0.01655 0.000001000.00000 68 D9 0.08199 -0.00852 0.000001000.00000 69 D10 0.00320 -0.01981 0.000001000.00000 70 D11 -0.03579 0.00917 0.000001000.00000 71 D12 -0.05724 0.02695 0.000001000.00000 72 D13 -0.24930 0.14079 0.000001000.00000 73 D14 -0.05858 0.01340 0.000001000.00000 74 D15 0.04164 0.02090 0.000001000.00000 75 D16 0.02019 0.03868 0.000001000.00000 76 D17 -0.17187 0.15251 0.000001000.00000 77 D18 0.01885 0.02513 0.000001000.00000 78 D19 -0.04928 0.08199 0.000001000.00000 79 D20 -0.06107 0.05574 0.000001000.00000 80 D21 -0.04452 0.04364 0.000001000.00000 81 D22 -0.05632 0.01739 0.000001000.00000 82 D23 0.07743 -0.06497 0.000001000.00000 83 D24 0.00457 -0.06182 0.000001000.00000 84 D25 0.21196 -0.22228 0.000001000.00000 85 D26 0.03837 -0.06528 0.000001000.00000 86 D27 -0.03448 -0.06214 0.000001000.00000 87 D28 0.17290 -0.22259 0.000001000.00000 88 D29 0.13973 -0.08915 0.000001000.00000 89 D30 0.06688 -0.08600 0.000001000.00000 90 D31 0.27426 -0.24646 0.000001000.00000 91 D32 -0.05879 0.04866 0.000001000.00000 92 D33 -0.13165 0.05181 0.000001000.00000 93 D34 0.07573 -0.10864 0.000001000.00000 94 D35 -0.04177 0.08014 0.000001000.00000 95 D36 -0.07384 0.14595 0.000001000.00000 96 D37 -0.13219 0.18804 0.000001000.00000 97 D38 0.04286 -0.04041 0.000001000.00000 98 D39 -0.02413 -0.03705 0.000001000.00000 99 D40 -0.07363 0.09853 0.000001000.00000 100 D41 -0.08177 0.12432 0.000001000.00000 101 D42 -0.13917 0.13944 0.000001000.00000 102 D43 -0.03936 0.11605 0.000001000.00000 103 D44 -0.04750 0.14184 0.000001000.00000 104 D45 -0.10490 0.15696 0.000001000.00000 105 D46 -0.06536 0.11722 0.000001000.00000 106 D47 -0.07350 0.14301 0.000001000.00000 107 D48 -0.13089 0.15813 0.000001000.00000 108 D49 -0.01306 0.06546 0.000001000.00000 109 D50 -0.00830 0.02711 0.000001000.00000 110 D51 -0.06366 0.04844 0.000001000.00000 111 D52 -0.07546 0.02218 0.000001000.00000 112 D53 -0.02744 0.03190 0.000001000.00000 113 D54 0.06695 -0.10535 0.000001000.00000 114 D55 0.12925 -0.12953 0.000001000.00000 115 D56 -0.06927 0.00828 0.000001000.00000 RFO step: Lambda0=8.688770494D-06 Lambda=-2.84403622D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01108022 RMS(Int)= 0.00007511 Iteration 2 RMS(Cart)= 0.00009364 RMS(Int)= 0.00002905 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61180 0.00004 0.00000 -0.00132 -0.00133 2.61047 R2 2.04598 0.00016 0.00000 0.00122 0.00125 2.04723 R3 2.05422 0.00005 0.00000 0.00016 0.00016 2.05438 R4 2.66031 -0.00083 0.00000 -0.00007 -0.00007 2.66023 R5 2.05825 -0.00001 0.00000 -0.00005 -0.00005 2.05819 R6 2.61661 0.00028 0.00000 -0.00147 -0.00147 2.61514 R7 2.05795 -0.00001 0.00000 -0.00004 -0.00004 2.05791 R8 4.20783 -0.00059 0.00000 0.01715 0.01714 4.22496 R9 2.05520 -0.00003 0.00000 -0.00019 -0.00019 2.05501 R10 2.04811 0.00003 0.00000 0.00115 0.00115 2.04927 R11 4.73852 0.00031 0.00000 0.05172 0.05172 4.79024 R12 2.62031 0.00046 0.00000 -0.00017 -0.00016 2.62015 R13 4.52023 0.00047 0.00000 0.04514 0.04514 4.56537 R14 2.05347 -0.00002 0.00000 0.00008 0.00008 2.05355 R15 2.04848 0.00009 0.00000 0.00183 0.00183 2.05031 R16 4.54035 0.00037 0.00000 0.03764 0.03763 4.57799 R17 2.05355 -0.00006 0.00000 -0.00027 -0.00027 2.05329 R18 2.04863 -0.00001 0.00000 0.00000 0.00000 2.04862 R19 4.36232 -0.00146 0.00000 0.00399 0.00398 4.36630 A1 2.11412 -0.00003 0.00000 -0.00112 -0.00108 2.11304 A2 2.09346 0.00021 0.00000 0.00065 0.00064 2.09411 A3 2.00314 -0.00019 0.00000 -0.00190 -0.00196 2.00118 A4 2.13647 0.00024 0.00000 -0.00092 -0.00100 2.13547 A5 2.06902 -0.00012 0.00000 0.00033 0.00035 2.06938 A6 2.05617 -0.00010 0.00000 -0.00058 -0.00055 2.05562 A7 2.12607 0.00060 0.00000 -0.00071 -0.00078 2.12529 A8 2.05757 -0.00022 0.00000 -0.00051 -0.00049 2.05708 A9 2.07264 -0.00032 0.00000 0.00019 0.00022 2.07286 A10 1.81591 -0.00122 0.00000 -0.01690 -0.01697 1.79894 A11 2.09313 0.00008 0.00000 0.00162 0.00156 2.09468 A12 2.10072 0.00009 0.00000 -0.00024 -0.00017 2.10054 A13 1.65290 -0.00125 0.00000 -0.01955 -0.01954 1.63336 A14 1.80556 0.00054 0.00000 -0.00161 -0.00160 1.80396 A15 1.99486 -0.00004 0.00000 0.00087 0.00085 1.99571 A16 1.54021 0.00055 0.00000 0.00446 0.00446 1.54467 A17 1.92380 0.00052 0.00000 0.01155 0.01150 1.93530 A18 1.91659 -0.00001 0.00000 -0.00294 -0.00299 1.91360 A19 1.59224 -0.00038 0.00000 -0.00983 -0.00981 1.58243 A20 1.71302 0.00003 0.00000 -0.00616 -0.00616 1.70686 A21 2.08639 0.00018 0.00000 0.00324 0.00321 2.08960 A22 2.10036 -0.00044 0.00000 -0.00641 -0.00644 2.09392 A23 1.32449 -0.00037 0.00000 -0.00226 -0.00223 1.32226 A24 2.06168 0.00043 0.00000 0.01663 0.01663 2.07831 A25 1.99878 0.00027 0.00000 0.00026 0.00030 1.99908 A26 1.75066 0.00030 0.00000 -0.00091 -0.00094 1.74973 A27 2.08228 0.00021 0.00000 0.00580 0.00581 2.08809 A28 2.10950 -0.00022 0.00000 -0.00497 -0.00499 2.10450 A29 1.29032 -0.00023 0.00000 0.00147 0.00149 1.29182 A30 2.02133 -0.00028 0.00000 -0.00381 -0.00386 2.01747 A31 2.00679 0.00014 0.00000 0.00212 0.00211 2.00890 A32 1.25495 -0.00090 0.00000 -0.01476 -0.01475 1.24020 A33 1.80285 -0.00091 0.00000 -0.01075 -0.01081 1.79203 A34 1.42456 0.00083 0.00000 0.01732 0.01735 1.44191 A35 1.82771 0.00016 0.00000 0.00069 0.00069 1.82840 A36 1.48552 0.00052 0.00000 0.01548 0.01551 1.50102 A37 1.60279 0.00044 0.00000 0.01948 0.01953 1.62232 A38 1.89326 0.00035 0.00000 -0.00030 -0.00034 1.89292 A39 1.60590 -0.00027 0.00000 -0.00329 -0.00329 1.60261 A40 1.58567 -0.00038 0.00000 -0.00313 -0.00309 1.58258 D1 0.56742 -0.00004 0.00000 0.00113 0.00113 0.56855 D2 -2.80062 0.00003 0.00000 -0.00503 -0.00505 -2.80567 D3 -2.99475 -0.00011 0.00000 -0.00590 -0.00588 -3.00063 D4 -0.07960 -0.00004 0.00000 -0.01206 -0.01206 -0.09166 D5 -1.75443 0.00058 0.00000 0.00236 0.00240 -1.75203 D6 1.78739 0.00055 0.00000 0.00848 0.00849 1.79587 D7 0.02213 -0.00004 0.00000 -0.00427 -0.00430 0.01783 D8 2.91340 0.00013 0.00000 -0.00896 -0.00899 2.90441 D9 -2.89461 -0.00011 0.00000 0.00173 0.00172 -2.89289 D10 -0.00333 0.00006 0.00000 -0.00295 -0.00297 -0.00630 D11 0.99886 0.00041 0.00000 0.01743 0.01738 1.01624 D12 3.00384 0.00022 0.00000 0.00357 0.00355 3.00739 D13 -0.61674 0.00050 0.00000 0.00915 0.00913 -0.60760 D14 1.42108 0.00029 0.00000 0.00954 0.00955 1.43063 D15 -1.89033 0.00022 0.00000 0.02225 0.02221 -1.86812 D16 0.11465 0.00003 0.00000 0.00839 0.00838 0.12303 D17 2.77726 0.00031 0.00000 0.01397 0.01396 2.79122 D18 -1.46811 0.00011 0.00000 0.01436 0.01438 -1.45373 D19 -0.91340 -0.00007 0.00000 -0.01638 -0.01632 -0.92971 D20 -3.04506 -0.00009 0.00000 -0.01486 -0.01483 -3.05989 D21 -3.11353 0.00017 0.00000 -0.00936 -0.00937 -3.12290 D22 1.03800 0.00015 0.00000 -0.00784 -0.00789 1.03011 D23 -0.38184 0.00006 0.00000 0.00863 0.00865 -0.37319 D24 -1.73023 0.00015 0.00000 0.00709 0.00710 -1.72313 D25 1.86316 -0.00020 0.00000 -0.00094 -0.00093 1.86223 D26 0.05399 0.00006 0.00000 0.00184 0.00184 0.05583 D27 -1.29440 0.00015 0.00000 0.00030 0.00029 -1.29411 D28 2.29899 -0.00020 0.00000 -0.00773 -0.00774 2.29125 D29 1.42141 -0.00034 0.00000 -0.00405 -0.00404 1.41737 D30 0.07303 -0.00025 0.00000 -0.00559 -0.00560 0.06743 D31 -2.61677 -0.00060 0.00000 -0.01361 -0.01363 -2.63040 D32 -2.20560 -0.00026 0.00000 -0.01073 -0.01069 -2.21629 D33 2.72920 -0.00017 0.00000 -0.01227 -0.01224 2.71696 D34 0.03940 -0.00052 0.00000 -0.02029 -0.02027 0.01913 D35 1.93630 0.00015 0.00000 0.00268 0.00267 1.93897 D36 -2.29205 0.00028 0.00000 0.00901 0.00901 -2.28304 D37 -0.36491 0.00038 0.00000 0.01247 0.01247 -0.35244 D38 -0.97118 -0.00048 0.00000 -0.01280 -0.01278 -0.98396 D39 1.94397 -0.00041 0.00000 -0.01896 -0.01896 1.92501 D40 0.77649 0.00013 0.00000 0.00620 0.00617 0.78266 D41 2.90368 0.00033 0.00000 0.01104 0.01101 2.91469 D42 -1.37181 0.00044 0.00000 0.01292 0.01289 -1.35892 D43 -1.32039 -0.00002 0.00000 0.00374 0.00376 -1.31663 D44 0.80680 0.00018 0.00000 0.00859 0.00860 0.81540 D45 2.81450 0.00029 0.00000 0.01046 0.01049 2.82499 D46 2.98136 -0.00001 0.00000 0.00190 0.00188 2.98324 D47 -1.17464 0.00020 0.00000 0.00674 0.00672 -1.16792 D48 0.83306 0.00031 0.00000 0.00861 0.00860 0.84167 D49 1.23826 -0.00036 0.00000 -0.01542 -0.01534 1.22292 D50 -0.96187 -0.00012 0.00000 -0.00840 -0.00839 -0.97027 D51 1.18279 0.00009 0.00000 -0.01370 -0.01373 1.16907 D52 -0.94886 0.00007 0.00000 -0.01218 -0.01224 -0.96111 D53 -2.94873 -0.00020 0.00000 -0.01274 -0.01275 -2.96148 D54 0.07264 0.00015 0.00000 0.00557 0.00555 0.07818 D55 1.87589 -0.00025 0.00000 -0.00711 -0.00715 1.86874 D56 -1.75112 -0.00017 0.00000 -0.01379 -0.01380 -1.76492 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.046177 0.001800 NO RMS Displacement 0.011121 0.001200 NO Predicted change in Energy=-1.396708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043381 0.002459 0.111256 2 6 0 -0.043421 -0.221204 1.471663 3 6 0 1.091732 -0.254693 2.303543 4 6 0 2.365870 -0.043660 1.806409 5 6 0 2.220000 1.989537 0.888025 6 6 0 1.155883 2.024476 -0.000169 7 1 0 -1.020544 -0.157798 1.948586 8 1 0 0.935149 -0.209467 3.380275 9 1 0 0.898787 -0.340456 -0.458244 10 1 0 -0.860831 0.151231 -0.473655 11 1 0 3.207644 0.048610 2.488673 12 1 0 2.631015 -0.389968 0.813560 13 1 0 3.235184 1.905335 0.509592 14 1 0 2.137745 2.480527 1.852044 15 1 0 1.339939 1.904066 -1.064229 16 1 0 0.244368 2.554464 0.251803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381400 0.000000 3 C 2.443622 1.407735 0.000000 4 C 2.875696 2.438905 1.383872 0.000000 5 C 3.047872 3.217310 2.883270 2.235755 0.000000 6 C 2.310547 2.940696 3.241267 3.000829 1.386526 7 H 2.129179 1.089149 2.144084 3.391319 4.029512 8 H 3.395092 2.144886 1.088998 2.133427 3.563394 9 H 1.083347 2.150934 2.769846 2.714604 2.997818 10 H 1.087131 2.142692 3.419080 3.955790 3.837325 11 H 3.958132 3.417094 2.145542 1.087466 2.702724 12 H 2.709812 2.759382 2.146564 1.084426 2.415890 13 H 3.737274 4.024549 3.532473 2.497203 1.086693 14 H 3.682055 3.493068 2.963009 2.534886 1.084975 15 H 2.584364 3.586252 4.007959 3.617560 2.143154 16 H 2.563763 3.045524 3.580367 3.697002 2.151057 6 7 8 9 10 6 C 0.000000 7 H 3.646478 0.000000 8 H 4.057909 2.424281 0.000000 9 H 2.422567 3.083833 3.840926 0.000000 10 H 2.792914 2.447092 4.267133 1.827087 0.000000 11 H 3.782605 4.267537 2.454749 3.763843 5.033727 12 H 2.944097 3.830936 3.081651 2.149547 3.760693 13 H 2.144189 4.943526 4.243038 3.382164 4.563003 14 H 2.145397 4.116415 3.319307 3.851025 4.452635 15 H 1.086554 4.347439 4.938066 2.366371 2.874821 16 H 1.084084 3.440268 4.231292 3.051720 2.742860 11 12 13 14 15 11 H 0.000000 12 H 1.825064 0.000000 13 H 2.713844 2.392871 0.000000 14 H 2.732069 3.092169 1.826855 0.000000 15 H 4.422009 3.233507 2.463508 3.077898 0.000000 16 H 4.479275 3.831624 3.071288 2.480145 1.831730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.536811 1.432176 0.466788 2 6 0 1.368592 0.633786 -0.294120 3 6 0 1.290206 -0.771604 -0.272831 4 6 0 0.355811 -1.437617 0.500755 5 6 0 -1.589520 -0.630601 -0.249584 6 6 0 -1.568201 0.754987 -0.203264 7 1 0 1.952746 1.097629 -1.087756 8 1 0 1.812301 -1.322343 -1.053870 9 1 0 0.180762 1.104722 1.436140 10 1 0 0.539255 2.510001 0.324869 11 1 0 0.235966 -2.513982 0.402481 12 1 0 0.060983 -1.041275 1.466141 13 1 0 -2.128753 -1.186966 0.512378 14 1 0 -1.498828 -1.142569 -1.201862 15 1 0 -2.037471 1.272076 0.629205 16 1 0 -1.479155 1.335948 -1.114194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3523821 3.4391598 2.2443781 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8046859055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543683415 A.U. after 11 cycles Convg = 0.5321D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234681 0.001205345 -0.001139642 2 6 0.000235931 0.000048911 0.000860531 3 6 -0.000995027 0.001097451 -0.000355635 4 6 0.001145753 -0.000006355 -0.000194251 5 6 0.000541072 0.000859076 0.000267020 6 6 -0.000022182 -0.000002553 0.000011182 7 1 -0.000034639 0.000055776 -0.000009949 8 1 0.000048316 -0.000044058 0.000018092 9 1 0.000185779 -0.000467584 0.000140867 10 1 0.000056112 -0.000306146 -0.000214672 11 1 -0.000067689 -0.000589249 0.000143696 12 1 0.000081193 0.000274118 -0.000043131 13 1 -0.000198833 -0.000948517 -0.000149568 14 1 -0.000550088 -0.000163503 -0.000099163 15 1 -0.000406391 -0.000189364 0.000010586 16 1 -0.000253988 -0.000823348 0.000754039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205345 RMS 0.000501525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000930340 RMS 0.000233616 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00976 0.01237 0.01717 0.01830 0.01889 Eigenvalues --- 0.02185 0.03234 0.04120 0.04272 0.04755 Eigenvalues --- 0.05301 0.05573 0.05800 0.06057 0.06973 Eigenvalues --- 0.07467 0.07642 0.08122 0.08766 0.08832 Eigenvalues --- 0.09488 0.10094 0.10657 0.14196 0.15144 Eigenvalues --- 0.15673 0.16516 0.18569 0.30984 0.32708 Eigenvalues --- 0.34567 0.35465 0.36015 0.36016 0.36247 Eigenvalues --- 0.36247 0.37199 0.37218 0.37230 0.37231 Eigenvalues --- 0.39030 0.430001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R19 R8 D31 D25 D28 1 0.34484 0.30831 -0.25556 -0.22702 -0.22452 D37 D1 D2 D48 D45 1 0.19104 -0.18749 -0.18030 0.16243 0.15997 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03965 -0.04873 0.00013 -0.00976 2 R2 -0.00921 0.00001 0.00049 0.01237 3 R3 -0.00048 -0.00088 0.00014 0.01717 4 R4 -0.04224 0.05242 0.00011 0.01830 5 R5 -0.00186 -0.00004 0.00004 0.01889 6 R6 0.04866 -0.04997 0.00011 0.02185 7 R7 -0.00195 0.00016 -0.00006 0.03234 8 R8 0.01583 0.30831 -0.00008 0.04120 9 R9 -0.00028 -0.00067 -0.00029 0.04272 10 R10 -0.00087 -0.00307 -0.00006 0.04755 11 R11 0.26902 0.08711 0.00037 0.05301 12 R12 0.02844 -0.06175 0.00015 0.05573 13 R13 0.29321 0.05477 -0.00008 0.05800 14 R14 0.00998 0.00036 0.00009 0.06057 15 R15 0.01079 0.00025 0.00013 0.06973 16 R16 0.21906 0.09486 -0.00008 0.07467 17 R17 0.00990 -0.00101 -0.00046 0.07642 18 R18 0.00842 -0.00114 -0.00032 0.08122 19 R19 -0.01761 0.34484 0.00106 0.08766 20 A1 -0.05184 0.00456 -0.00001 0.08832 21 A2 -0.00980 0.02554 -0.00049 0.09488 22 A3 -0.00422 0.02237 0.00018 0.10094 23 A4 -0.03808 0.00718 -0.00040 0.10657 24 A5 0.00460 -0.00345 -0.00163 0.14196 25 A6 0.01944 -0.00224 -0.00058 0.15144 26 A7 -0.03334 0.00519 -0.00022 0.15673 27 A8 0.01509 -0.00347 0.00016 0.16516 28 A9 0.00051 -0.00188 0.00033 0.18569 29 A10 0.08748 0.00410 -0.00003 0.30984 30 A11 -0.01559 0.02904 -0.00019 0.32708 31 A12 -0.05033 -0.00315 0.00004 0.34567 32 A13 0.08389 0.03021 -0.00005 0.35465 33 A14 -0.06516 0.00081 0.00000 0.36015 34 A15 -0.01115 0.02058 0.00003 0.36016 35 A16 -0.04086 -0.00480 0.00002 0.36247 36 A17 0.12282 -0.12421 -0.00001 0.36247 37 A18 -0.03860 0.00985 -0.00004 0.37199 38 A19 0.07025 -0.04300 -0.00004 0.37218 39 A20 -0.04848 0.03478 -0.00003 0.37230 40 A21 -0.00954 0.03808 -0.00003 0.37231 41 A22 -0.01443 0.02305 0.00060 0.39030 42 A23 0.10920 -0.04433 -0.00049 0.43000 43 A24 0.11387 -0.11924 0.000001000.00000 44 A25 -0.05623 0.00182 0.000001000.00000 45 A26 0.01316 -0.07305 0.000001000.00000 46 A27 -0.02945 0.04625 0.000001000.00000 47 A28 0.01946 -0.00404 0.000001000.00000 48 A29 0.05815 0.02448 0.000001000.00000 49 A30 0.07820 -0.06689 0.000001000.00000 50 A31 -0.06301 0.02079 0.000001000.00000 51 A32 -0.10480 0.12797 0.000001000.00000 52 A33 0.10798 -0.02510 0.000001000.00000 53 A34 0.12283 -0.11063 0.000001000.00000 54 A35 -0.07495 0.00217 0.000001000.00000 55 A36 0.14768 -0.11614 0.000001000.00000 56 A37 0.13821 -0.10617 0.000001000.00000 57 A38 -0.01024 -0.03429 0.000001000.00000 58 A39 0.06550 -0.03711 0.000001000.00000 59 A40 0.11211 -0.07600 0.000001000.00000 60 D1 0.23791 -0.18749 0.000001000.00000 61 D2 0.16993 -0.18030 0.000001000.00000 62 D3 0.05814 -0.03956 0.000001000.00000 63 D4 -0.00984 -0.03237 0.000001000.00000 64 D5 -0.19950 0.09454 0.000001000.00000 65 D6 -0.02818 -0.04705 0.000001000.00000 66 D7 0.01208 -0.00901 0.000001000.00000 67 D8 -0.06701 -0.01005 0.000001000.00000 68 D9 0.08136 -0.01598 0.000001000.00000 69 D10 0.00227 -0.01702 0.000001000.00000 70 D11 -0.02981 0.01443 0.000001000.00000 71 D12 -0.05570 0.03336 0.000001000.00000 72 D13 -0.24443 0.15084 0.000001000.00000 73 D14 -0.05591 0.01953 0.000001000.00000 74 D15 0.04797 0.01569 0.000001000.00000 75 D16 0.02208 0.03462 0.000001000.00000 76 D17 -0.16664 0.15210 0.000001000.00000 77 D18 0.02188 0.02078 0.000001000.00000 78 D19 -0.05447 0.08205 0.000001000.00000 79 D20 -0.06503 0.05671 0.000001000.00000 80 D21 -0.04735 0.04715 0.000001000.00000 81 D22 -0.05792 0.02181 0.000001000.00000 82 D23 0.07995 -0.06856 0.000001000.00000 83 D24 0.00752 -0.05980 0.000001000.00000 84 D25 0.21093 -0.22702 0.000001000.00000 85 D26 0.03889 -0.06606 0.000001000.00000 86 D27 -0.03354 -0.05729 0.000001000.00000 87 D28 0.16987 -0.22452 0.000001000.00000 88 D29 0.13759 -0.09710 0.000001000.00000 89 D30 0.06516 -0.08834 0.000001000.00000 90 D31 0.26857 -0.25556 0.000001000.00000 91 D32 -0.06108 0.04724 0.000001000.00000 92 D33 -0.13350 0.05600 0.000001000.00000 93 D34 0.06991 -0.11122 0.000001000.00000 94 D35 -0.04087 0.08342 0.000001000.00000 95 D36 -0.07152 0.14953 0.000001000.00000 96 D37 -0.12819 0.19104 0.000001000.00000 97 D38 0.03859 -0.04214 0.000001000.00000 98 D39 -0.02939 -0.03495 0.000001000.00000 99 D40 -0.07085 0.10178 0.000001000.00000 100 D41 -0.07814 0.12800 0.000001000.00000 101 D42 -0.13482 0.14468 0.000001000.00000 102 D43 -0.03838 0.11707 0.000001000.00000 103 D44 -0.04567 0.14329 0.000001000.00000 104 D45 -0.10235 0.15997 0.000001000.00000 105 D46 -0.06434 0.11952 0.000001000.00000 106 D47 -0.07162 0.14574 0.000001000.00000 107 D48 -0.12830 0.16243 0.000001000.00000 108 D49 -0.01809 0.06142 0.000001000.00000 109 D50 -0.01097 0.02652 0.000001000.00000 110 D51 -0.06776 0.05255 0.000001000.00000 111 D52 -0.07833 0.02721 0.000001000.00000 112 D53 -0.03138 0.03192 0.000001000.00000 113 D54 0.06827 -0.10670 0.000001000.00000 114 D55 0.12591 -0.13524 0.000001000.00000 115 D56 -0.07275 0.00910 0.000001000.00000 RFO step: Lambda0=1.840375483D-06 Lambda=-7.23485858D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00540279 RMS(Int)= 0.00001961 Iteration 2 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 0.00048 0.00000 0.00250 0.00251 2.61298 R2 2.04723 0.00011 0.00000 0.00032 0.00034 2.04757 R3 2.05438 0.00003 0.00000 0.00013 0.00013 2.05451 R4 2.66023 -0.00038 0.00000 -0.00199 -0.00199 2.65825 R5 2.05819 0.00003 0.00000 0.00010 0.00010 2.05829 R6 2.61514 0.00052 0.00000 0.00225 0.00224 2.61738 R7 2.05791 0.00001 0.00000 0.00002 0.00002 2.05793 R8 4.22496 -0.00023 0.00000 -0.00434 -0.00434 4.22062 R9 2.05501 -0.00001 0.00000 -0.00006 -0.00006 2.05495 R10 2.04927 -0.00003 0.00000 0.00025 0.00025 2.04952 R11 4.79024 -0.00014 0.00000 0.01079 0.01079 4.80103 R12 2.62015 0.00011 0.00000 0.00145 0.00145 2.62160 R13 4.56537 -0.00002 0.00000 0.00980 0.00980 4.57517 R14 2.05355 -0.00006 0.00000 -0.00024 -0.00024 2.05331 R15 2.05031 -0.00007 0.00000 0.00009 0.00009 2.05040 R16 4.57799 -0.00001 0.00000 0.00775 0.00774 4.58573 R17 2.05329 -0.00006 0.00000 -0.00027 -0.00027 2.05302 R18 2.04862 -0.00001 0.00000 -0.00008 -0.00008 2.04854 R19 4.36630 -0.00093 0.00000 -0.01424 -0.01424 4.35206 A1 2.11304 -0.00001 0.00000 -0.00068 -0.00067 2.11238 A2 2.09411 0.00010 0.00000 -0.00087 -0.00087 2.09323 A3 2.00118 -0.00010 0.00000 -0.00162 -0.00167 1.99951 A4 2.13547 0.00004 0.00000 -0.00108 -0.00109 2.13438 A5 2.06938 -0.00004 0.00000 0.00028 0.00028 2.06966 A6 2.05562 0.00002 0.00000 0.00050 0.00050 2.05612 A7 2.12529 0.00035 0.00000 0.00037 0.00034 2.12563 A8 2.05708 -0.00007 0.00000 0.00062 0.00063 2.05771 A9 2.07286 -0.00023 0.00000 -0.00009 -0.00008 2.07279 A10 1.79894 -0.00067 0.00000 -0.00941 -0.00942 1.78952 A11 2.09468 -0.00002 0.00000 -0.00099 -0.00099 2.09370 A12 2.10054 0.00010 0.00000 0.00130 0.00132 2.10186 A13 1.63336 -0.00067 0.00000 -0.01205 -0.01205 1.62131 A14 1.80396 0.00048 0.00000 0.00337 0.00336 1.80732 A15 1.99571 -0.00002 0.00000 -0.00030 -0.00032 1.99539 A16 1.54467 0.00047 0.00000 0.00600 0.00600 1.55066 A17 1.93530 0.00010 0.00000 0.00656 0.00654 1.94184 A18 1.91360 -0.00003 0.00000 -0.00209 -0.00210 1.91150 A19 1.58243 -0.00019 0.00000 -0.00434 -0.00435 1.57808 A20 1.70686 0.00002 0.00000 -0.00410 -0.00410 1.70276 A21 2.08960 0.00004 0.00000 -0.00010 -0.00010 2.08950 A22 2.09392 -0.00019 0.00000 -0.00375 -0.00375 2.09016 A23 1.32226 -0.00024 0.00000 -0.00206 -0.00205 1.32020 A24 2.07831 0.00006 0.00000 0.00803 0.00803 2.08634 A25 1.99908 0.00024 0.00000 0.00344 0.00345 2.00252 A26 1.74973 0.00027 0.00000 0.00277 0.00276 1.75249 A27 2.08809 0.00010 0.00000 0.00165 0.00165 2.08974 A28 2.10450 -0.00007 0.00000 -0.00178 -0.00178 2.10273 A29 1.29182 -0.00023 0.00000 -0.00290 -0.00288 1.28893 A30 2.01747 -0.00028 0.00000 -0.00174 -0.00174 2.01573 A31 2.00890 0.00008 0.00000 0.00113 0.00112 2.01002 A32 1.24020 -0.00046 0.00000 -0.01046 -0.01044 1.22976 A33 1.79203 -0.00051 0.00000 -0.00498 -0.00499 1.78704 A34 1.44191 0.00041 0.00000 0.01054 0.01055 1.45246 A35 1.82840 0.00013 0.00000 0.00299 0.00299 1.83140 A36 1.50102 0.00010 0.00000 0.00718 0.00719 1.50821 A37 1.62232 0.00006 0.00000 0.00812 0.00814 1.63046 A38 1.89292 0.00034 0.00000 0.00267 0.00266 1.89559 A39 1.60261 -0.00025 0.00000 -0.00324 -0.00324 1.59937 A40 1.58258 -0.00037 0.00000 -0.00187 -0.00186 1.58072 D1 0.56855 -0.00002 0.00000 0.00615 0.00616 0.57471 D2 -2.80567 0.00004 0.00000 0.00472 0.00472 -2.80095 D3 -3.00063 -0.00005 0.00000 -0.00285 -0.00284 -3.00348 D4 -0.09166 0.00002 0.00000 -0.00428 -0.00428 -0.09594 D5 -1.75203 0.00035 0.00000 -0.00041 -0.00040 -1.75243 D6 1.79587 0.00033 0.00000 0.00799 0.00798 1.80386 D7 0.01783 -0.00002 0.00000 -0.00393 -0.00393 0.01389 D8 2.90441 0.00014 0.00000 0.00008 0.00007 2.90449 D9 -2.89289 -0.00008 0.00000 -0.00248 -0.00248 -2.89536 D10 -0.00630 0.00009 0.00000 0.00153 0.00153 -0.00477 D11 1.01624 0.00014 0.00000 0.00865 0.00864 1.02488 D12 3.00739 0.00025 0.00000 0.00547 0.00547 3.01287 D13 -0.60760 0.00040 0.00000 0.00540 0.00540 -0.60220 D14 1.43063 0.00010 0.00000 0.00556 0.00556 1.43619 D15 -1.86812 -0.00005 0.00000 0.00451 0.00450 -1.86362 D16 0.12303 0.00006 0.00000 0.00133 0.00133 0.12437 D17 2.79122 0.00020 0.00000 0.00126 0.00127 2.79248 D18 -1.45373 -0.00010 0.00000 0.00142 0.00142 -1.45231 D19 -0.92971 0.00003 0.00000 -0.00902 -0.00901 -0.93872 D20 -3.05989 0.00007 0.00000 -0.00656 -0.00655 -3.06644 D21 -3.12290 0.00014 0.00000 -0.00513 -0.00511 -3.12801 D22 1.03011 0.00018 0.00000 -0.00266 -0.00266 1.02745 D23 -0.37319 -0.00003 0.00000 0.00465 0.00467 -0.36852 D24 -1.72313 0.00008 0.00000 0.00639 0.00640 -1.71673 D25 1.86223 -0.00022 0.00000 0.00354 0.00354 1.86578 D26 0.05583 -0.00001 0.00000 0.00242 0.00243 0.05826 D27 -1.29411 0.00010 0.00000 0.00416 0.00416 -1.28996 D28 2.29125 -0.00020 0.00000 0.00131 0.00130 2.29255 D29 1.41737 -0.00027 0.00000 -0.00223 -0.00221 1.41516 D30 0.06743 -0.00016 0.00000 -0.00049 -0.00049 0.06694 D31 -2.63040 -0.00046 0.00000 -0.00334 -0.00334 -2.63373 D32 -2.21629 0.00001 0.00000 -0.00222 -0.00220 -2.21849 D33 2.71696 0.00013 0.00000 -0.00048 -0.00048 2.71648 D34 0.01913 -0.00018 0.00000 -0.00333 -0.00333 0.01580 D35 1.93897 0.00020 0.00000 0.00047 0.00047 1.93944 D36 -2.28304 0.00022 0.00000 0.00140 0.00141 -2.28163 D37 -0.35244 0.00026 0.00000 0.00171 0.00172 -0.35072 D38 -0.98396 -0.00020 0.00000 -0.00323 -0.00323 -0.98719 D39 1.92501 -0.00014 0.00000 -0.00467 -0.00466 1.92035 D40 0.78266 0.00012 0.00000 0.00054 0.00054 0.78320 D41 2.91469 0.00020 0.00000 0.00164 0.00164 2.91633 D42 -1.35892 0.00026 0.00000 0.00260 0.00260 -1.35631 D43 -1.31663 0.00004 0.00000 -0.00081 -0.00080 -1.31743 D44 0.81540 0.00012 0.00000 0.00030 0.00030 0.81570 D45 2.82499 0.00019 0.00000 0.00126 0.00127 2.82625 D46 2.98324 0.00005 0.00000 -0.00148 -0.00149 2.98174 D47 -1.16792 0.00013 0.00000 -0.00038 -0.00039 -1.16831 D48 0.84167 0.00020 0.00000 0.00058 0.00057 0.84224 D49 1.22292 -0.00016 0.00000 -0.01003 -0.01002 1.21291 D50 -0.97027 -0.00005 0.00000 -0.00613 -0.00612 -0.97639 D51 1.16907 0.00012 0.00000 -0.00656 -0.00657 1.16250 D52 -0.96111 0.00016 0.00000 -0.00410 -0.00412 -0.96522 D53 -2.96148 -0.00007 0.00000 -0.00757 -0.00758 -2.96906 D54 0.07818 0.00004 0.00000 0.00491 0.00491 0.08309 D55 1.86874 -0.00020 0.00000 -0.00196 -0.00197 1.86677 D56 -1.76492 0.00008 0.00000 -0.00196 -0.00196 -1.76688 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.020905 0.001800 NO RMS Displacement 0.005410 0.001200 NO Predicted change in Energy=-3.531679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046197 0.004400 0.108387 2 6 0 -0.041680 -0.215114 1.470749 3 6 0 1.093151 -0.248368 2.301300 4 6 0 2.369074 -0.046030 1.801835 5 6 0 2.217017 1.988863 0.893858 6 6 0 1.153863 2.020802 0.003205 7 1 0 -1.018535 -0.146735 1.947650 8 1 0 0.938107 -0.199525 3.378110 9 1 0 0.898772 -0.347501 -0.460220 10 1 0 -0.858194 0.150725 -0.476989 11 1 0 3.211623 0.041506 2.483714 12 1 0 2.632060 -0.394869 0.809151 13 1 0 3.232838 1.905447 0.517333 14 1 0 2.128548 2.482575 1.855991 15 1 0 1.338267 1.899463 -1.060546 16 1 0 0.240795 2.547823 0.255602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382729 0.000000 3 C 2.443128 1.406685 0.000000 4 C 2.875077 2.439250 1.385058 0.000000 5 C 3.044260 3.208120 2.872138 2.233458 0.000000 6 C 2.303012 2.929561 3.230180 2.997266 1.387292 7 H 2.130584 1.089200 2.143505 3.392241 4.017469 8 H 3.395317 2.144354 1.089010 2.134448 3.549107 9 H 1.083527 2.151887 2.770128 2.714695 3.004979 10 H 1.087198 2.143412 3.418466 3.955631 3.836001 11 H 3.957711 3.417006 2.145979 1.087432 2.703532 12 H 2.708721 2.760237 2.148537 1.084561 2.421078 13 H 3.733081 4.015999 3.521324 2.490843 1.086564 14 H 3.678540 3.483651 2.954386 2.540595 1.085024 15 H 2.574318 3.575352 3.996907 3.611195 2.144735 16 H 2.555101 3.031533 3.567924 3.694385 2.150642 6 7 8 9 10 6 C 0.000000 7 H 3.632960 0.000000 8 H 4.045539 2.424346 0.000000 9 H 2.426664 3.084512 3.841383 0.000000 10 H 2.788575 2.448074 4.267454 1.826319 0.000000 11 H 3.782184 4.268142 2.454978 3.763955 5.033995 12 H 2.944501 3.832048 3.083372 2.148915 3.759482 13 H 2.144708 4.932690 4.228563 3.388104 4.561170 14 H 2.143842 4.101927 3.305700 3.858304 4.449825 15 H 1.086413 4.334822 4.926210 2.366938 2.867589 16 H 1.084042 3.421927 4.217134 3.054217 2.736886 11 12 13 14 15 11 H 0.000000 12 H 1.824959 0.000000 13 H 2.709499 2.395318 0.000000 14 H 2.743338 3.103076 1.828807 0.000000 15 H 4.418511 3.230113 2.465590 3.077458 0.000000 16 H 4.480171 3.831971 3.071395 2.475705 1.832228 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.536553 1.431008 0.469011 2 6 0 1.364299 0.631476 -0.297490 3 6 0 1.282985 -0.772696 -0.276240 4 6 0 0.353320 -1.437989 0.505742 5 6 0 -1.585461 -0.629052 -0.252602 6 6 0 -1.561002 0.757093 -0.201783 7 1 0 1.944337 1.094843 -1.094486 8 1 0 1.799876 -1.324945 -1.059686 9 1 0 0.189664 1.104778 1.442291 10 1 0 0.542390 2.509181 0.329332 11 1 0 0.234801 -2.514750 0.410626 12 1 0 0.063166 -1.040203 1.472101 13 1 0 -2.124798 -1.186541 0.508281 14 1 0 -1.496975 -1.134542 -1.208597 15 1 0 -2.027800 1.274033 0.631984 16 1 0 -1.468818 1.339105 -1.111680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3452668 3.4568431 2.2545128 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9623626786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543733860 A.U. after 11 cycles Convg = 0.7367D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362186 0.001357414 -0.000538848 2 6 0.000211225 -0.000031542 0.000548972 3 6 -0.000598510 0.000316625 -0.000428204 4 6 0.000286952 0.000906672 0.000067143 5 6 0.000616829 0.000128511 0.000032555 6 6 -0.000542758 -0.000720371 -0.000170931 7 1 -0.000012929 0.000050076 -0.000063834 8 1 0.000109217 -0.000083092 0.000001833 9 1 0.000238989 -0.000353270 0.000220252 10 1 0.000061685 -0.000145745 -0.000172006 11 1 -0.000047117 -0.000455548 0.000141307 12 1 -0.000022537 0.000274877 0.000010487 13 1 -0.000112790 -0.000489687 -0.000102784 14 1 -0.000153380 -0.000357401 -0.000020044 15 1 -0.000270965 0.000103840 -0.000044922 16 1 -0.000126097 -0.000501358 0.000519024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357414 RMS 0.000383426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000904613 RMS 0.000156418 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01082 0.01511 0.01716 0.01824 0.01904 Eigenvalues --- 0.02139 0.03261 0.04082 0.04157 0.04772 Eigenvalues --- 0.05212 0.05562 0.05797 0.06139 0.06918 Eigenvalues --- 0.07213 0.07458 0.07951 0.08222 0.08797 Eigenvalues --- 0.09410 0.10038 0.10616 0.13329 0.15098 Eigenvalues --- 0.15666 0.16524 0.18527 0.30926 0.32694 Eigenvalues --- 0.34518 0.35441 0.36015 0.36016 0.36246 Eigenvalues --- 0.36247 0.37190 0.37215 0.37230 0.37230 Eigenvalues --- 0.38988 0.429391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R19 R8 D31 D25 D28 1 0.37862 0.30833 -0.24022 -0.22457 -0.21583 D1 D2 D37 A32 D48 1 -0.20328 -0.18873 0.17125 0.15194 0.15000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04032 -0.05067 -0.00021 -0.01082 2 R2 -0.00879 -0.00157 -0.00049 0.01511 3 R3 -0.00046 -0.00113 0.00014 0.01716 4 R4 -0.04264 0.05552 -0.00001 0.01824 5 R5 -0.00184 0.00031 -0.00005 0.01904 6 R6 0.04930 -0.04933 0.00010 0.02139 7 R7 -0.00195 0.00050 0.00010 0.03261 8 R8 0.01386 0.30833 -0.00027 0.04082 9 R9 -0.00032 -0.00096 -0.00024 0.04157 10 R10 -0.00063 -0.00398 -0.00001 0.04772 11 R11 0.27044 0.06342 0.00026 0.05212 12 R12 0.02885 -0.06480 -0.00014 0.05562 13 R13 0.29426 0.03306 -0.00004 0.05797 14 R14 0.00983 0.00074 -0.00007 0.06139 15 R15 0.01099 -0.00097 -0.00052 0.06918 16 R16 0.21988 0.07795 0.00071 0.07213 17 R17 0.00974 -0.00085 0.00021 0.07458 18 R18 0.00834 -0.00085 0.00043 0.07951 19 R19 -0.02260 0.37862 -0.00051 0.08222 20 A1 -0.05265 0.01255 0.00003 0.08797 21 A2 -0.01046 0.02667 -0.00011 0.09410 22 A3 -0.00498 0.02443 0.00004 0.10038 23 A4 -0.03809 0.01269 -0.00051 0.10616 24 A5 0.00455 -0.00340 -0.00063 0.13329 25 A6 0.01939 -0.00620 -0.00013 0.15098 26 A7 -0.03276 0.00901 -0.00017 0.15666 27 A8 0.01519 -0.00894 -0.00006 0.16524 28 A9 0.00052 -0.00035 0.00004 0.18527 29 A10 0.08374 0.01487 -0.00007 0.30926 30 A11 -0.01605 0.02914 -0.00004 0.32694 31 A12 -0.04933 0.00140 0.00031 0.34518 32 A13 0.07977 0.04481 0.00014 0.35441 33 A14 -0.06372 -0.00857 -0.00001 0.36015 34 A15 -0.01142 0.02027 -0.00002 0.36016 35 A16 -0.03864 -0.02032 0.00001 0.36246 36 A17 0.12420 -0.13443 0.00002 0.36247 37 A18 -0.03918 0.01713 0.00005 0.37190 38 A19 0.06859 -0.03516 -0.00005 0.37215 39 A20 -0.04940 0.04699 0.00000 0.37230 40 A21 -0.00962 0.03494 -0.00001 0.37230 41 A22 -0.01558 0.02826 0.00020 0.38988 42 A23 0.10816 -0.04421 -0.00033 0.42939 43 A24 0.11576 -0.13193 0.000001000.00000 44 A25 -0.05508 -0.00135 0.000001000.00000 45 A26 0.01429 -0.07146 0.000001000.00000 46 A27 -0.02907 0.04021 0.000001000.00000 47 A28 0.01903 0.00021 0.000001000.00000 48 A29 0.05681 0.02341 0.000001000.00000 49 A30 0.07725 -0.06402 0.000001000.00000 50 A31 -0.06205 0.01936 0.000001000.00000 51 A32 -0.10753 0.15194 0.000001000.00000 52 A33 0.10581 -0.02251 0.000001000.00000 53 A34 0.12597 -0.13520 0.000001000.00000 54 A35 -0.07353 -0.00061 0.000001000.00000 55 A36 0.14950 -0.12782 0.000001000.00000 56 A37 0.14040 -0.11951 0.000001000.00000 57 A38 -0.00929 -0.03744 0.000001000.00000 58 A39 0.06392 -0.03204 0.000001000.00000 59 A40 0.11146 -0.07091 0.000001000.00000 60 D1 0.23907 -0.20328 0.000001000.00000 61 D2 0.17106 -0.18873 0.000001000.00000 62 D3 0.05727 -0.02838 0.000001000.00000 63 D4 -0.01074 -0.01383 0.000001000.00000 64 D5 -0.19833 0.10614 0.000001000.00000 65 D6 -0.02516 -0.06071 0.000001000.00000 66 D7 0.01074 -0.00421 0.000001000.00000 67 D8 -0.06658 -0.00560 0.000001000.00000 68 D9 0.08006 -0.01898 0.000001000.00000 69 D10 0.00274 -0.02037 0.000001000.00000 70 D11 -0.02677 0.00209 0.000001000.00000 71 D12 -0.05385 0.01668 0.000001000.00000 72 D13 -0.24202 0.14459 0.000001000.00000 73 D14 -0.05435 0.01274 0.000001000.00000 74 D15 0.04921 0.00466 0.000001000.00000 75 D16 0.02214 0.01926 0.000001000.00000 76 D17 -0.16603 0.14717 0.000001000.00000 77 D18 0.02164 0.01532 0.000001000.00000 78 D19 -0.05703 0.09569 0.000001000.00000 79 D20 -0.06656 0.06868 0.000001000.00000 80 D21 -0.04875 0.06010 0.000001000.00000 81 D22 -0.05828 0.03309 0.000001000.00000 82 D23 0.08147 -0.07455 0.000001000.00000 83 D24 0.00991 -0.06504 0.000001000.00000 84 D25 0.21180 -0.22457 0.000001000.00000 85 D26 0.03963 -0.06580 0.000001000.00000 86 D27 -0.03193 -0.05629 0.000001000.00000 87 D28 0.16997 -0.21583 0.000001000.00000 88 D29 0.13663 -0.09020 0.000001000.00000 89 D30 0.06507 -0.08069 0.000001000.00000 90 D31 0.26697 -0.24022 0.000001000.00000 91 D32 -0.06114 0.05014 0.000001000.00000 92 D33 -0.13270 0.05965 0.000001000.00000 93 D34 0.06920 -0.09989 0.000001000.00000 94 D35 -0.04083 0.07235 0.000001000.00000 95 D36 -0.07139 0.13196 0.000001000.00000 96 D37 -0.12788 0.17125 0.000001000.00000 97 D38 0.03744 -0.03205 0.000001000.00000 98 D39 -0.03057 -0.01751 0.000001000.00000 99 D40 -0.07027 0.09397 0.000001000.00000 100 D41 -0.07747 0.11500 0.000001000.00000 101 D42 -0.13396 0.13102 0.000001000.00000 102 D43 -0.03870 0.10592 0.000001000.00000 103 D44 -0.04589 0.12695 0.000001000.00000 104 D45 -0.10238 0.14298 0.000001000.00000 105 D46 -0.06460 0.11294 0.000001000.00000 106 D47 -0.07180 0.13397 0.000001000.00000 107 D48 -0.12829 0.15000 0.000001000.00000 108 D49 -0.02110 0.07673 0.000001000.00000 109 D50 -0.01282 0.04114 0.000001000.00000 110 D51 -0.06978 0.06975 0.000001000.00000 111 D52 -0.07931 0.04273 0.000001000.00000 112 D53 -0.03385 0.05078 0.000001000.00000 113 D54 0.06953 -0.11063 0.000001000.00000 114 D55 0.12469 -0.12628 0.000001000.00000 115 D56 -0.07308 0.01405 0.000001000.00000 RFO step: Lambda0=4.059973127D-06 Lambda=-4.63946096D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00405358 RMS(Int)= 0.00001088 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61298 0.00020 0.00000 0.00006 0.00006 2.61304 R2 2.04757 0.00013 0.00000 0.00022 0.00023 2.04780 R3 2.05451 0.00002 0.00000 0.00009 0.00009 2.05460 R4 2.65825 -0.00039 0.00000 -0.00044 -0.00044 2.65781 R5 2.05829 -0.00001 0.00000 -0.00006 -0.00006 2.05823 R6 2.61738 0.00011 0.00000 -0.00045 -0.00045 2.61693 R7 2.05793 -0.00002 0.00000 -0.00008 -0.00008 2.05785 R8 4.22062 -0.00029 0.00000 0.00316 0.00317 4.22379 R9 2.05495 0.00002 0.00000 0.00001 0.00001 2.05496 R10 2.04952 0.00001 0.00000 0.00004 0.00004 2.04956 R11 4.80103 -0.00030 0.00000 0.00304 0.00304 4.80407 R12 2.62160 0.00026 0.00000 -0.00028 -0.00028 2.62132 R13 4.57517 -0.00023 0.00000 0.00252 0.00252 4.57769 R14 2.05331 -0.00003 0.00000 -0.00022 -0.00022 2.05309 R15 2.05040 -0.00001 0.00000 0.00002 0.00002 2.05042 R16 4.58573 -0.00021 0.00000 0.00319 0.00319 4.58892 R17 2.05302 -0.00001 0.00000 -0.00019 -0.00019 2.05283 R18 2.04854 -0.00001 0.00000 -0.00017 -0.00017 2.04837 R19 4.35206 -0.00090 0.00000 -0.00678 -0.00678 4.34528 A1 2.11238 -0.00006 0.00000 -0.00177 -0.00177 2.11061 A2 2.09323 0.00006 0.00000 0.00020 0.00021 2.09344 A3 1.99951 -0.00004 0.00000 -0.00034 -0.00035 1.99916 A4 2.13438 0.00001 0.00000 -0.00120 -0.00121 2.13317 A5 2.06966 -0.00006 0.00000 -0.00009 -0.00008 2.06958 A6 2.05612 0.00006 0.00000 0.00120 0.00120 2.05732 A7 2.12563 0.00016 0.00000 0.00019 0.00018 2.12582 A8 2.05771 0.00005 0.00000 0.00147 0.00147 2.05918 A9 2.07279 -0.00019 0.00000 -0.00059 -0.00059 2.07220 A10 1.78952 -0.00023 0.00000 -0.00530 -0.00530 1.78422 A11 2.09370 -0.00005 0.00000 -0.00006 -0.00005 2.09365 A12 2.10186 0.00001 0.00000 -0.00015 -0.00015 2.10170 A13 1.62131 -0.00022 0.00000 -0.00633 -0.00633 1.61498 A14 1.80732 0.00033 0.00000 0.00517 0.00518 1.81250 A15 1.99539 0.00000 0.00000 0.00048 0.00048 1.99587 A16 1.55066 0.00029 0.00000 0.00636 0.00636 1.55703 A17 1.94184 0.00004 0.00000 -0.00010 -0.00011 1.94173 A18 1.91150 -0.00009 0.00000 -0.00172 -0.00172 1.90978 A19 1.57808 -0.00002 0.00000 -0.00408 -0.00408 1.57400 A20 1.70276 -0.00007 0.00000 -0.00228 -0.00228 1.70048 A21 2.08950 0.00002 0.00000 0.00162 0.00161 2.09111 A22 2.09016 -0.00004 0.00000 -0.00175 -0.00176 2.08841 A23 1.32020 -0.00007 0.00000 -0.00294 -0.00294 1.31726 A24 2.08634 0.00001 0.00000 0.00023 0.00023 2.08657 A25 2.00252 0.00010 0.00000 0.00304 0.00303 2.00556 A26 1.75249 0.00009 0.00000 -0.00111 -0.00111 1.75138 A27 2.08974 0.00005 0.00000 0.00301 0.00300 2.09275 A28 2.10273 -0.00004 0.00000 -0.00134 -0.00134 2.10138 A29 1.28893 -0.00008 0.00000 -0.00121 -0.00120 1.28774 A30 2.01573 -0.00011 0.00000 -0.00316 -0.00318 2.01255 A31 2.01002 0.00004 0.00000 0.00130 0.00128 2.01130 A32 1.22976 -0.00036 0.00000 -0.00476 -0.00475 1.22500 A33 1.78704 -0.00016 0.00000 -0.00308 -0.00309 1.78395 A34 1.45246 0.00029 0.00000 0.00477 0.00477 1.45723 A35 1.83140 0.00000 0.00000 0.00307 0.00307 1.83447 A36 1.50821 0.00001 0.00000 -0.00017 -0.00017 1.50804 A37 1.63046 -0.00002 0.00000 0.00009 0.00009 1.63056 A38 1.89559 0.00016 0.00000 0.00148 0.00148 1.89706 A39 1.59937 -0.00008 0.00000 -0.00409 -0.00409 1.59528 A40 1.58072 -0.00020 0.00000 -0.00456 -0.00455 1.57617 D1 0.57471 0.00009 0.00000 0.00009 0.00009 0.57479 D2 -2.80095 0.00013 0.00000 -0.00020 -0.00020 -2.80115 D3 -3.00348 -0.00005 0.00000 -0.00504 -0.00503 -3.00851 D4 -0.09594 -0.00001 0.00000 -0.00532 -0.00532 -0.10127 D5 -1.75243 0.00002 0.00000 0.00077 0.00078 -1.75165 D6 1.80386 0.00013 0.00000 0.00548 0.00548 1.80934 D7 0.01389 0.00005 0.00000 -0.00316 -0.00316 0.01073 D8 2.90449 0.00010 0.00000 0.00167 0.00166 2.90615 D9 -2.89536 0.00002 0.00000 -0.00271 -0.00271 -2.89807 D10 -0.00477 0.00007 0.00000 0.00211 0.00211 -0.00266 D11 1.02488 -0.00001 0.00000 0.00522 0.00522 1.03010 D12 3.01287 0.00021 0.00000 0.00784 0.00784 3.02071 D13 -0.60220 0.00011 0.00000 0.00865 0.00864 -0.59356 D14 1.43619 0.00001 0.00000 0.00414 0.00414 1.44033 D15 -1.86362 -0.00009 0.00000 0.00007 0.00007 -1.86355 D16 0.12437 0.00013 0.00000 0.00269 0.00269 0.12706 D17 2.79248 0.00003 0.00000 0.00350 0.00350 2.79598 D18 -1.45231 -0.00007 0.00000 -0.00101 -0.00100 -1.45331 D19 -0.93872 0.00007 0.00000 -0.00168 -0.00167 -0.94039 D20 -3.06644 0.00008 0.00000 -0.00132 -0.00132 -3.06777 D21 -3.12801 0.00009 0.00000 -0.00151 -0.00150 -3.12951 D22 1.02745 0.00010 0.00000 -0.00115 -0.00115 1.02630 D23 -0.36852 -0.00009 0.00000 -0.00086 -0.00086 -0.36937 D24 -1.71673 -0.00005 0.00000 0.00096 0.00096 -1.71577 D25 1.86578 -0.00019 0.00000 -0.00705 -0.00705 1.85873 D26 0.05826 -0.00006 0.00000 -0.00167 -0.00166 0.05660 D27 -1.28996 -0.00002 0.00000 0.00014 0.00015 -1.28981 D28 2.29255 -0.00015 0.00000 -0.00786 -0.00786 2.28469 D29 1.41516 -0.00017 0.00000 -0.00631 -0.00631 1.40885 D30 0.06694 -0.00013 0.00000 -0.00449 -0.00449 0.06245 D31 -2.63373 -0.00027 0.00000 -0.01250 -0.01250 -2.64624 D32 -2.21849 0.00002 0.00000 0.00115 0.00115 -2.21734 D33 2.71648 0.00006 0.00000 0.00297 0.00297 2.71944 D34 0.01580 -0.00008 0.00000 -0.00504 -0.00504 0.01076 D35 1.93944 0.00015 0.00000 0.00579 0.00579 1.94523 D36 -2.28163 0.00018 0.00000 0.00911 0.00911 -2.27252 D37 -0.35072 0.00021 0.00000 0.01049 0.01048 -0.34024 D38 -0.98719 -0.00015 0.00000 -0.00334 -0.00334 -0.99052 D39 1.92035 -0.00010 0.00000 -0.00363 -0.00363 1.91672 D40 0.78320 0.00007 0.00000 0.00502 0.00502 0.78821 D41 2.91633 0.00013 0.00000 0.00694 0.00693 2.92326 D42 -1.35631 0.00016 0.00000 0.00797 0.00798 -1.34833 D43 -1.31743 0.00008 0.00000 0.00592 0.00592 -1.31151 D44 0.81570 0.00014 0.00000 0.00784 0.00784 0.82354 D45 2.82625 0.00017 0.00000 0.00887 0.00889 2.83514 D46 2.98174 0.00005 0.00000 0.00517 0.00516 2.98691 D47 -1.16831 0.00011 0.00000 0.00709 0.00708 -1.16123 D48 0.84224 0.00014 0.00000 0.00812 0.00813 0.85036 D49 1.21291 -0.00001 0.00000 -0.00409 -0.00409 1.20882 D50 -0.97639 0.00001 0.00000 -0.00392 -0.00392 -0.98030 D51 1.16250 0.00007 0.00000 -0.00217 -0.00217 1.16033 D52 -0.96522 0.00008 0.00000 -0.00182 -0.00182 -0.96704 D53 -2.96906 -0.00001 0.00000 -0.00458 -0.00458 -2.97364 D54 0.08309 -0.00003 0.00000 -0.00171 -0.00172 0.08138 D55 1.86677 -0.00010 0.00000 -0.00716 -0.00717 1.85960 D56 -1.76688 0.00008 0.00000 0.00030 0.00029 -1.76659 Item Value Threshold Converged? Maximum Force 0.000905 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.014989 0.001800 NO RMS Displacement 0.004055 0.001200 NO Predicted change in Energy=-2.120266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049431 0.005378 0.106727 2 6 0 -0.040903 -0.210530 1.469535 3 6 0 1.093387 -0.243077 2.300459 4 6 0 2.369972 -0.047469 1.800659 5 6 0 2.216594 1.990017 0.894599 6 6 0 1.152265 2.020536 0.005531 7 1 0 -1.018365 -0.139179 1.944686 8 1 0 0.939507 -0.192856 3.377329 9 1 0 0.903177 -0.350091 -0.458127 10 1 0 -0.853995 0.146924 -0.481401 11 1 0 3.213445 0.033574 2.482208 12 1 0 2.629843 -0.395268 0.806767 13 1 0 3.232172 1.903062 0.518558 14 1 0 2.126296 2.482399 1.857254 15 1 0 1.332048 1.899039 -1.058890 16 1 0 0.237029 2.540999 0.263236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382759 0.000000 3 C 2.442138 1.406453 0.000000 4 C 2.873519 2.438965 1.384821 0.000000 5 C 3.042389 3.204568 2.867882 2.235133 0.000000 6 C 2.299423 2.923117 3.223990 2.996989 1.387145 7 H 2.130535 1.089171 2.144031 3.392637 4.012621 8 H 3.395346 2.145040 1.088968 2.133836 3.543986 9 H 1.083651 2.150963 2.767206 2.710200 3.005169 10 H 1.087248 2.143605 3.418062 3.954687 3.836521 11 H 3.956601 3.416998 2.145743 1.087439 2.709592 12 H 2.703534 2.757947 2.148249 1.084583 2.422411 13 H 3.728358 4.010567 3.515037 2.488321 1.086446 14 H 3.676051 3.478354 2.948144 2.542206 1.085035 15 H 2.567045 3.567661 3.991346 3.611537 2.146349 16 H 2.547364 3.017170 3.554533 3.689618 2.149623 6 7 8 9 10 6 C 0.000000 7 H 3.624407 0.000000 8 H 4.038985 2.426646 0.000000 9 H 2.428353 3.083881 3.838850 0.000000 10 H 2.787939 2.448422 4.268712 1.826258 0.000000 11 H 3.785553 4.269308 2.454243 3.759004 5.033875 12 H 2.943013 3.830126 3.083180 2.140881 3.753728 13 H 2.145463 4.926628 4.221583 3.384499 4.558586 14 H 2.142647 4.095023 3.297891 3.857462 4.450381 15 H 1.086312 4.324378 4.920381 2.367157 2.860452 16 H 1.083951 3.403916 4.202977 3.053280 2.734303 11 12 13 14 15 11 H 0.000000 12 H 1.825267 0.000000 13 H 2.711320 2.393363 0.000000 14 H 2.751219 3.104521 1.830492 0.000000 15 H 4.422554 3.229363 2.469581 3.078154 0.000000 16 H 4.479963 3.826571 3.072952 2.472581 1.832811 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.534274 -1.429852 0.471371 2 6 0 -1.360456 -0.632745 -0.299385 3 6 0 -1.279727 0.771245 -0.279301 4 6 0 -0.355652 1.437880 0.507728 5 6 0 1.584544 0.629817 -0.252859 6 6 0 1.558445 -0.756166 -0.202441 7 1 0 -1.936971 -1.098318 -1.097612 8 1 0 -1.794943 1.323928 -1.063486 9 1 0 -0.192065 -1.099771 1.445147 10 1 0 -0.541556 -2.508747 0.337059 11 1 0 -0.242178 2.515580 0.417121 12 1 0 -0.065769 1.037201 1.472997 13 1 0 2.120096 1.188064 0.509972 14 1 0 1.494244 1.134054 -1.209358 15 1 0 2.023281 -1.276695 0.630056 16 1 0 1.458578 -1.336374 -1.112570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3428566 3.4652654 2.2600528 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0695397423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=19757727. SCF Done: E(RB3LYP) = -234.543761953 A.U. after 14 cycles Convg = 0.7714D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000381595 0.000910711 -0.000387105 2 6 0.000014319 -0.000015526 0.000485223 3 6 -0.000448289 -0.000230298 -0.000201755 4 6 0.000040420 0.000843175 0.000135069 5 6 0.000511237 -0.000015469 -0.000181805 6 6 -0.000714537 -0.000912328 -0.000137883 7 1 0.000001888 0.000029214 0.000009260 8 1 0.000013764 -0.000083173 0.000013010 9 1 0.000170441 -0.000237649 0.000145515 10 1 0.000096930 0.000048232 -0.000137537 11 1 -0.000051155 -0.000206543 0.000087450 12 1 0.000059497 0.000247448 0.000094596 13 1 -0.000078809 -0.000120764 -0.000116933 14 1 0.000128879 -0.000394918 -0.000053535 15 1 -0.000118498 0.000292552 -0.000044079 16 1 -0.000007683 -0.000154663 0.000290509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912328 RMS 0.000314076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000596546 RMS 0.000110995 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00806 0.01257 0.01723 0.01770 0.01877 Eigenvalues --- 0.02016 0.03141 0.03708 0.04165 0.04806 Eigenvalues --- 0.04997 0.05549 0.05793 0.06061 0.06186 Eigenvalues --- 0.07040 0.07432 0.07827 0.08133 0.08781 Eigenvalues --- 0.09410 0.10023 0.10513 0.13061 0.15103 Eigenvalues --- 0.15661 0.16530 0.18513 0.30925 0.32701 Eigenvalues --- 0.34466 0.35429 0.36015 0.36016 0.36246 Eigenvalues --- 0.36247 0.37184 0.37213 0.37230 0.37230 Eigenvalues --- 0.38953 0.428751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R19 R8 D25 D31 D1 1 0.36829 0.29671 -0.22532 -0.21837 -0.20696 D28 D2 A32 D37 A24 1 -0.20615 -0.18483 0.15897 0.15664 -0.14623 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04044 -0.04923 -0.00009 -0.00806 2 R2 -0.00859 -0.00143 0.00019 0.01257 3 R3 -0.00041 -0.00123 -0.00010 0.01723 4 R4 -0.04321 0.05323 0.00025 0.01770 5 R5 -0.00184 0.00031 -0.00002 0.01877 6 R6 0.04930 -0.04549 0.00020 0.02016 7 R7 -0.00196 0.00054 -0.00031 0.03141 8 R8 0.01599 0.29671 -0.00031 0.03708 9 R9 -0.00029 -0.00088 0.00007 0.04165 10 R10 -0.00063 -0.00413 -0.00002 0.04806 11 R11 0.27451 0.02754 0.00028 0.04997 12 R12 0.02892 -0.06177 -0.00018 0.05549 13 R13 0.29818 0.00667 -0.00006 0.05793 14 R14 0.00988 0.00070 -0.00055 0.06061 15 R15 0.01115 -0.00222 -0.00008 0.06186 16 R16 0.22332 0.05021 -0.00011 0.07040 17 R17 0.00980 -0.00061 0.00009 0.07432 18 R18 0.00838 -0.00068 0.00023 0.07827 19 R19 -0.02383 0.36829 0.00014 0.08133 20 A1 -0.05380 0.01615 0.00004 0.08781 21 A2 -0.01078 0.02809 0.00008 0.09410 22 A3 -0.00544 0.02766 -0.00002 0.10023 23 A4 -0.03876 0.01742 -0.00045 0.10513 24 A5 0.00449 -0.00467 -0.00008 0.13061 25 A6 0.01988 -0.00808 -0.00001 0.15103 26 A7 -0.03292 0.01734 -0.00002 0.15661 27 A8 0.01587 -0.01498 -0.00011 0.16530 28 A9 0.00048 -0.00615 -0.00011 0.18513 29 A10 0.08274 0.03277 0.00000 0.30925 30 A11 -0.01631 0.02344 -0.00010 0.32701 31 A12 -0.04912 0.00283 0.00020 0.34466 32 A13 0.07864 0.07370 0.00008 0.35429 33 A14 -0.06274 -0.00730 0.00001 0.36015 34 A15 -0.01169 0.01922 0.00001 0.36016 35 A16 -0.03709 -0.03276 0.00000 0.36246 36 A17 0.12495 -0.14203 0.00000 0.36247 37 A18 -0.03994 0.02156 0.00008 0.37184 38 A19 0.06756 -0.01696 -0.00004 0.37213 39 A20 -0.05054 0.06374 -0.00001 0.37230 40 A21 -0.00896 0.02891 -0.00001 0.37230 41 A22 -0.01584 0.03375 0.00041 0.38953 42 A23 0.10799 -0.04162 -0.00027 0.42875 43 A24 0.11664 -0.14623 0.000001000.00000 44 A25 -0.05407 -0.00610 0.000001000.00000 45 A26 0.01384 -0.06693 0.000001000.00000 46 A27 -0.02779 0.03163 0.000001000.00000 47 A28 0.01874 0.00442 0.000001000.00000 48 A29 0.05718 0.02710 0.000001000.00000 49 A30 0.07682 -0.05718 0.000001000.00000 50 A31 -0.06120 0.01432 0.000001000.00000 51 A32 -0.10962 0.15897 0.000001000.00000 52 A33 0.10586 -0.01715 0.000001000.00000 53 A34 0.12852 -0.14503 0.000001000.00000 54 A35 -0.07334 -0.01429 0.000001000.00000 55 A36 0.15054 -0.13625 0.000001000.00000 56 A37 0.14154 -0.13327 0.000001000.00000 57 A38 -0.00911 -0.03274 0.000001000.00000 58 A39 0.06318 -0.02378 0.000001000.00000 59 A40 0.11058 -0.06421 0.000001000.00000 60 D1 0.24054 -0.20696 0.000001000.00000 61 D2 0.17158 -0.18483 0.000001000.00000 62 D3 0.05606 -0.01197 0.000001000.00000 63 D4 -0.01290 0.01016 0.000001000.00000 64 D5 -0.19936 0.10541 0.000001000.00000 65 D6 -0.02375 -0.08002 0.000001000.00000 66 D7 0.00966 0.01725 0.000001000.00000 67 D8 -0.06710 -0.00145 0.000001000.00000 68 D9 0.08006 -0.00514 0.000001000.00000 69 D10 0.00330 -0.02383 0.000001000.00000 70 D11 -0.02507 -0.03342 0.000001000.00000 71 D12 -0.05169 -0.00714 0.000001000.00000 72 D13 -0.24100 0.10781 0.000001000.00000 73 D14 -0.05339 -0.01296 0.000001000.00000 74 D15 0.05020 -0.01342 0.000001000.00000 75 D16 0.02358 0.01287 0.000001000.00000 76 D17 -0.16573 0.12781 0.000001000.00000 77 D18 0.02187 0.00704 0.000001000.00000 78 D19 -0.05788 0.13017 0.000001000.00000 79 D20 -0.06745 0.10111 0.000001000.00000 80 D21 -0.04971 0.09216 0.000001000.00000 81 D22 -0.05927 0.06310 0.000001000.00000 82 D23 0.08183 -0.09235 0.000001000.00000 83 D24 0.00976 -0.08873 0.000001000.00000 84 D25 0.21023 -0.22532 0.000001000.00000 85 D26 0.03933 -0.07318 0.000001000.00000 86 D27 -0.03275 -0.06956 0.000001000.00000 87 D28 0.16773 -0.20615 0.000001000.00000 88 D29 0.13554 -0.08540 0.000001000.00000 89 D30 0.06346 -0.08178 0.000001000.00000 90 D31 0.26394 -0.21837 0.000001000.00000 91 D32 -0.06137 0.04365 0.000001000.00000 92 D33 -0.13345 0.04727 0.000001000.00000 93 D34 0.06703 -0.08931 0.000001000.00000 94 D35 -0.03902 0.07252 0.000001000.00000 95 D36 -0.06832 0.12240 0.000001000.00000 96 D37 -0.12403 0.15664 0.000001000.00000 97 D38 0.03640 -0.02827 0.000001000.00000 98 D39 -0.03256 -0.00615 0.000001000.00000 99 D40 -0.06865 0.09306 0.000001000.00000 100 D41 -0.07469 0.10947 0.000001000.00000 101 D42 -0.13154 0.12149 0.000001000.00000 102 D43 -0.03667 0.10313 0.000001000.00000 103 D44 -0.04270 0.11955 0.000001000.00000 104 D45 -0.09956 0.13156 0.000001000.00000 105 D46 -0.06292 0.10989 0.000001000.00000 106 D47 -0.06896 0.12631 0.000001000.00000 107 D48 -0.12581 0.13832 0.000001000.00000 108 D49 -0.02226 0.11255 0.000001000.00000 109 D50 -0.01409 0.07454 0.000001000.00000 110 D51 -0.07146 0.10563 0.000001000.00000 111 D52 -0.08103 0.07658 0.000001000.00000 112 D53 -0.03584 0.08802 0.000001000.00000 113 D54 0.06927 -0.12515 0.000001000.00000 114 D55 0.12298 -0.11820 0.000001000.00000 115 D56 -0.07393 0.01085 0.000001000.00000 RFO step: Lambda0=1.003416727D-06 Lambda=-2.61042800D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240837 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 0.00035 0.00000 0.00087 0.00087 2.61390 R2 2.04780 0.00010 0.00000 -0.00002 -0.00001 2.04779 R3 2.05460 0.00000 0.00000 0.00000 0.00000 2.05460 R4 2.65781 -0.00026 0.00000 -0.00046 -0.00046 2.65735 R5 2.05823 0.00000 0.00000 -0.00001 -0.00001 2.05823 R6 2.61693 0.00024 0.00000 0.00066 0.00066 2.61759 R7 2.05785 0.00001 0.00000 0.00000 0.00000 2.05785 R8 4.22379 -0.00010 0.00000 -0.00024 -0.00024 4.22355 R9 2.05496 0.00000 0.00000 -0.00001 -0.00001 2.05495 R10 2.04956 0.00000 0.00000 -0.00010 -0.00010 2.04947 R11 4.80407 -0.00027 0.00000 -0.00558 -0.00558 4.79849 R12 2.62132 0.00025 0.00000 0.00028 0.00028 2.62161 R13 4.57769 -0.00022 0.00000 -0.00447 -0.00447 4.57323 R14 2.05309 -0.00002 0.00000 -0.00018 -0.00018 2.05290 R15 2.05042 -0.00006 0.00000 -0.00040 -0.00040 2.05002 R16 4.58892 -0.00018 0.00000 -0.00303 -0.00303 4.58590 R17 2.05283 -0.00001 0.00000 -0.00011 -0.00011 2.05273 R18 2.04837 0.00000 0.00000 -0.00008 -0.00008 2.04829 R19 4.34528 -0.00060 0.00000 -0.00914 -0.00914 4.33614 A1 2.11061 -0.00004 0.00000 -0.00149 -0.00149 2.10912 A2 2.09344 0.00003 0.00000 0.00021 0.00021 2.09365 A3 1.99916 -0.00003 0.00000 -0.00036 -0.00036 1.99880 A4 2.13317 -0.00002 0.00000 -0.00109 -0.00109 2.13208 A5 2.06958 0.00003 0.00000 0.00050 0.00050 2.07008 A6 2.05732 -0.00001 0.00000 0.00065 0.00065 2.05797 A7 2.12582 0.00000 0.00000 0.00013 0.00013 2.12595 A8 2.05918 0.00001 0.00000 0.00075 0.00075 2.05993 A9 2.07220 -0.00002 0.00000 0.00011 0.00011 2.07230 A10 1.78422 0.00002 0.00000 -0.00072 -0.00071 1.78351 A11 2.09365 -0.00004 0.00000 -0.00033 -0.00034 2.09331 A12 2.10170 0.00001 0.00000 -0.00003 -0.00003 2.10167 A13 1.61498 0.00005 0.00000 -0.00061 -0.00061 1.61437 A14 1.81250 0.00015 0.00000 0.00434 0.00434 1.81684 A15 1.99587 -0.00002 0.00000 -0.00030 -0.00030 1.99557 A16 1.55703 0.00011 0.00000 0.00393 0.00393 1.56096 A17 1.94173 -0.00006 0.00000 -0.00170 -0.00171 1.94002 A18 1.90978 -0.00007 0.00000 -0.00123 -0.00123 1.90855 A19 1.57400 0.00009 0.00000 -0.00030 -0.00030 1.57370 A20 1.70048 -0.00004 0.00000 -0.00036 -0.00037 1.70011 A21 2.09111 -0.00002 0.00000 0.00076 0.00075 2.09186 A22 2.08841 0.00005 0.00000 -0.00056 -0.00056 2.08784 A23 1.31726 0.00004 0.00000 -0.00125 -0.00125 1.31602 A24 2.08657 -0.00007 0.00000 -0.00249 -0.00249 2.08408 A25 2.00556 0.00001 0.00000 0.00199 0.00199 2.00755 A26 1.75138 0.00002 0.00000 -0.00085 -0.00085 1.75053 A27 2.09275 -0.00001 0.00000 0.00115 0.00115 2.09390 A28 2.10138 -0.00003 0.00000 -0.00058 -0.00058 2.10081 A29 1.28774 0.00002 0.00000 -0.00014 -0.00013 1.28760 A30 2.01255 0.00001 0.00000 -0.00042 -0.00042 2.01213 A31 2.01130 0.00002 0.00000 0.00026 0.00026 2.01156 A32 1.22500 -0.00022 0.00000 -0.00316 -0.00316 1.22185 A33 1.78395 0.00003 0.00000 -0.00006 -0.00007 1.78389 A34 1.45723 0.00016 0.00000 0.00268 0.00268 1.45991 A35 1.83447 -0.00010 0.00000 0.00118 0.00118 1.83565 A36 1.50804 -0.00007 0.00000 -0.00223 -0.00223 1.50581 A37 1.63056 -0.00009 0.00000 -0.00287 -0.00287 1.62768 A38 1.89706 0.00008 0.00000 0.00172 0.00172 1.89878 A39 1.59528 0.00002 0.00000 -0.00205 -0.00206 1.59322 A40 1.57617 -0.00006 0.00000 -0.00183 -0.00182 1.57434 D1 0.57479 0.00012 0.00000 0.00201 0.00201 0.57680 D2 -2.80115 0.00012 0.00000 0.00241 0.00241 -2.79874 D3 -3.00851 0.00002 0.00000 -0.00237 -0.00236 -3.01087 D4 -0.10127 0.00002 0.00000 -0.00197 -0.00196 -0.10323 D5 -1.75165 -0.00013 0.00000 -0.00151 -0.00151 -1.75316 D6 1.80934 -0.00004 0.00000 0.00249 0.00249 1.81183 D7 0.01073 0.00007 0.00000 -0.00160 -0.00160 0.00913 D8 2.90615 0.00004 0.00000 0.00304 0.00304 2.90919 D9 -2.89807 0.00007 0.00000 -0.00198 -0.00198 -2.90005 D10 -0.00266 0.00004 0.00000 0.00266 0.00266 0.00000 D11 1.03010 -0.00011 0.00000 0.00030 0.00030 1.03040 D12 3.02071 0.00007 0.00000 0.00506 0.00506 3.02577 D13 -0.59356 -0.00005 0.00000 0.00338 0.00338 -0.59018 D14 1.44033 -0.00008 0.00000 0.00090 0.00089 1.44123 D15 -1.86355 -0.00009 0.00000 -0.00446 -0.00446 -1.86801 D16 0.12706 0.00010 0.00000 0.00030 0.00030 0.12736 D17 2.79598 -0.00002 0.00000 -0.00138 -0.00138 2.79461 D18 -1.45331 -0.00006 0.00000 -0.00386 -0.00386 -1.45718 D19 -0.94039 0.00009 0.00000 0.00297 0.00297 -0.93742 D20 -3.06777 0.00009 0.00000 0.00255 0.00255 -3.06521 D21 -3.12951 0.00006 0.00000 0.00176 0.00176 -3.12776 D22 1.02630 0.00006 0.00000 0.00134 0.00134 1.02764 D23 -0.36937 -0.00012 0.00000 -0.00350 -0.00349 -0.37286 D24 -1.71577 -0.00015 0.00000 -0.00294 -0.00294 -1.71871 D25 1.85873 -0.00011 0.00000 -0.00521 -0.00521 1.85352 D26 0.05660 -0.00009 0.00000 -0.00268 -0.00268 0.05391 D27 -1.28981 -0.00012 0.00000 -0.00213 -0.00213 -1.29193 D28 2.28469 -0.00008 0.00000 -0.00439 -0.00439 2.28030 D29 1.40885 -0.00006 0.00000 -0.00432 -0.00432 1.40453 D30 0.06245 -0.00009 0.00000 -0.00376 -0.00376 0.05869 D31 -2.64624 -0.00006 0.00000 -0.00603 -0.00603 -2.65227 D32 -2.21734 0.00001 0.00000 0.00128 0.00129 -2.21605 D33 2.71944 -0.00002 0.00000 0.00184 0.00184 2.72129 D34 0.01076 0.00002 0.00000 -0.00042 -0.00042 0.01034 D35 1.94523 0.00011 0.00000 0.00552 0.00552 1.95075 D36 -2.27252 0.00010 0.00000 0.00691 0.00691 -2.26561 D37 -0.34024 0.00012 0.00000 0.00720 0.00720 -0.33304 D38 -0.99052 -0.00008 0.00000 -0.00081 -0.00081 -0.99134 D39 1.91672 -0.00008 0.00000 -0.00041 -0.00041 1.91631 D40 0.78821 0.00007 0.00000 0.00436 0.00437 0.79258 D41 2.92326 0.00009 0.00000 0.00518 0.00517 2.92843 D42 -1.34833 0.00010 0.00000 0.00534 0.00535 -1.34298 D43 -1.31151 0.00008 0.00000 0.00539 0.00540 -1.30611 D44 0.82354 0.00010 0.00000 0.00620 0.00620 0.82974 D45 2.83514 0.00011 0.00000 0.00637 0.00638 2.84151 D46 2.98691 0.00006 0.00000 0.00512 0.00512 2.99202 D47 -1.16123 0.00008 0.00000 0.00593 0.00592 -1.15531 D48 0.85036 0.00010 0.00000 0.00610 0.00610 0.85646 D49 1.20882 0.00008 0.00000 0.00067 0.00067 1.20948 D50 -0.98030 0.00005 0.00000 -0.00055 -0.00055 -0.98085 D51 1.16033 0.00009 0.00000 0.00243 0.00242 1.16276 D52 -0.96704 0.00009 0.00000 0.00201 0.00201 -0.96503 D53 -2.97364 0.00008 0.00000 0.00012 0.00012 -2.97352 D54 0.08138 -0.00008 0.00000 -0.00380 -0.00381 0.07757 D55 1.85960 -0.00002 0.00000 -0.00463 -0.00463 1.85497 D56 -1.76659 0.00006 0.00000 0.00098 0.00098 -1.76562 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.010145 0.001800 NO RMS Displacement 0.002408 0.001200 NO Predicted change in Energy=-1.255906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051779 0.007569 0.105951 2 6 0 -0.040903 -0.208225 1.469085 3 6 0 1.092664 -0.240305 2.300599 4 6 0 2.370079 -0.046334 1.801317 5 6 0 2.217515 1.990130 0.893139 6 6 0 1.150727 2.019435 0.006748 7 1 0 -1.019013 -0.137367 1.942970 8 1 0 0.938720 -0.192826 3.377586 9 1 0 0.906264 -0.350144 -0.456349 10 1 0 -0.850635 0.146792 -0.484284 11 1 0 3.213507 0.030355 2.483413 12 1 0 2.629484 -0.393037 0.806977 13 1 0 3.232189 1.901158 0.515414 14 1 0 2.127872 2.480736 1.856526 15 1 0 1.326679 1.898588 -1.058329 16 1 0 0.234971 2.536934 0.268368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383218 0.000000 3 C 2.441590 1.406207 0.000000 4 C 2.872574 2.439143 1.385170 0.000000 5 C 3.039840 3.203893 2.867242 2.235005 0.000000 6 C 2.294587 2.919055 3.220489 2.995780 1.387295 7 H 2.131253 1.089168 2.144219 3.393272 4.012917 8 H 3.395647 2.145291 1.088969 2.134214 3.545855 9 H 1.083644 2.150480 2.765425 2.707787 3.002895 10 H 1.087250 2.144144 3.417869 3.954019 3.835197 11 H 3.955928 3.417157 2.145845 1.087431 2.713243 12 H 2.701201 2.757447 2.148500 1.084531 2.420047 13 H 3.724023 4.009005 3.514302 2.487872 1.086350 14 H 3.673041 3.476235 2.944982 2.539251 1.084824 15 H 2.560639 3.563252 3.988987 3.612337 2.147137 16 H 2.541186 3.008941 3.546640 3.685362 2.149376 6 7 8 9 10 6 C 0.000000 7 H 3.620569 0.000000 8 H 4.037523 2.427739 0.000000 9 H 2.426751 3.083618 3.837298 0.000000 10 H 2.784484 2.449624 4.269797 1.826040 0.000000 11 H 3.787528 4.270180 2.454386 3.756374 5.033689 12 H 2.940597 3.829802 3.083310 2.137129 3.751000 13 H 2.145977 4.926076 4.223363 3.379735 4.554849 14 H 2.142263 4.094487 3.297824 3.854296 4.449515 15 H 1.086255 4.319164 4.919539 2.365570 2.852895 16 H 1.083909 3.395387 4.196914 3.051404 2.730898 11 12 13 14 15 11 H 0.000000 12 H 1.825042 0.000000 13 H 2.715377 2.389894 0.000000 14 H 2.752446 3.100281 1.831395 0.000000 15 H 4.426550 3.229274 2.471364 3.078503 0.000000 16 H 4.478955 3.822110 3.073851 2.471533 1.832877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.529639 -1.429313 0.472532 2 6 0 -1.358545 -0.635015 -0.299023 3 6 0 -1.279894 0.768864 -0.280128 4 6 0 -0.357270 1.437875 0.507199 5 6 0 1.583932 0.631713 -0.252464 6 6 0 1.556516 -0.754463 -0.203978 7 1 0 -1.935135 -1.102703 -1.095953 8 1 0 -1.798683 1.320966 -1.062365 9 1 0 -0.189724 -1.096378 1.446132 10 1 0 -0.536004 -2.508628 0.341567 11 1 0 -0.248984 2.516280 0.418739 12 1 0 -0.065240 1.036969 1.471667 13 1 0 2.118129 1.189108 0.511800 14 1 0 1.490773 1.136810 -1.207996 15 1 0 2.021870 -1.277718 0.626444 16 1 0 1.452402 -1.332669 -1.114856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3436312 3.4706499 2.2627746 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1380127796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=19757727. SCF Done: E(RB3LYP) = -234.543782978 A.U. after 9 cycles Convg = 0.5682D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000488661 0.000821438 -0.000182826 2 6 0.000071534 0.000023932 0.000418714 3 6 -0.000327624 -0.000553306 -0.000230980 4 6 -0.000217869 0.000829011 0.000095262 5 6 0.000402287 -0.000408759 -0.000052763 6 6 -0.001007595 -0.001133666 -0.000199619 7 1 0.000011701 0.000045502 0.000008300 8 1 0.000002702 -0.000005662 -0.000002039 9 1 0.000151594 -0.000264025 0.000076688 10 1 0.000086578 0.000135429 -0.000115993 11 1 -0.000045826 -0.000026386 0.000079012 12 1 0.000069791 0.000117375 0.000129029 13 1 -0.000040720 0.000089822 -0.000112532 14 1 0.000285279 -0.000188106 -0.000047508 15 1 -0.000017343 0.000446997 -0.000058306 16 1 0.000086853 0.000070405 0.000195561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133666 RMS 0.000341284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000572055 RMS 0.000110556 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00434 0.00549 0.01363 0.01753 0.01904 Eigenvalues --- 0.02017 0.02942 0.03529 0.04229 0.04805 Eigenvalues --- 0.04852 0.05564 0.05774 0.05895 0.06185 Eigenvalues --- 0.07034 0.07423 0.07811 0.08132 0.08783 Eigenvalues --- 0.09421 0.10055 0.10391 0.13063 0.15115 Eigenvalues --- 0.15667 0.16518 0.18509 0.30934 0.32699 Eigenvalues --- 0.34423 0.35423 0.36015 0.36016 0.36246 Eigenvalues --- 0.36247 0.37172 0.37212 0.37230 0.37230 Eigenvalues --- 0.38898 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: R19 R8 D1 D2 A32 1 0.45909 0.32009 -0.23574 -0.22084 0.18536 D25 D28 A34 D31 D17 1 -0.18156 -0.16681 -0.16658 -0.15413 0.15282 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04090 -0.05372 -0.00030 -0.00434 2 R2 -0.00849 0.00104 -0.00060 0.00549 3 R3 -0.00039 -0.00154 -0.00020 0.01363 4 R4 -0.04369 0.05729 0.00004 0.01753 5 R5 -0.00184 0.00061 -0.00001 0.01904 6 R6 0.04963 -0.04659 0.00015 0.02017 7 R7 -0.00196 0.00093 0.00022 0.02942 8 R8 0.01691 0.32009 -0.00014 0.03529 9 R9 -0.00028 -0.00095 0.00005 0.04229 10 R10 -0.00073 -0.00252 0.00007 0.04805 11 R11 0.27555 0.10161 0.00020 0.04852 12 R12 0.02907 -0.06239 0.00014 0.05564 13 R13 0.29954 0.07055 -0.00015 0.05774 14 R14 0.00992 0.00226 -0.00037 0.05895 15 R15 0.01105 0.00095 -0.00011 0.06185 16 R16 0.22455 0.09119 -0.00006 0.07034 17 R17 0.00986 0.00035 0.00007 0.07423 18 R18 0.00844 0.00042 0.00020 0.07811 19 R19 -0.02603 0.45909 0.00016 0.08132 20 A1 -0.05500 0.03628 0.00005 0.08783 21 A2 -0.01094 0.02735 0.00014 0.09421 22 A3 -0.00576 0.03430 -0.00012 0.10055 23 A4 -0.03942 0.03150 0.00038 0.10391 24 A5 0.00466 -0.00923 0.00009 0.13063 25 A6 0.02026 -0.01875 -0.00001 0.15115 26 A7 -0.03323 0.02170 -0.00002 0.15667 27 A8 0.01641 -0.03172 -0.00007 0.16518 28 A9 0.00072 -0.01316 -0.00020 0.18509 29 A10 0.08324 0.04802 -0.00006 0.30934 30 A11 -0.01657 0.02206 -0.00004 0.32699 31 A12 -0.04931 0.00471 0.00030 0.34423 32 A13 0.07916 0.09918 0.00015 0.35423 33 A14 -0.06195 -0.05015 0.00000 0.36015 34 A15 -0.01221 0.02153 0.00000 0.36016 35 A16 -0.03622 -0.08039 0.00001 0.36246 36 A17 0.12518 -0.12918 0.00001 0.36247 37 A18 -0.04051 0.03430 0.00013 0.37172 38 A19 0.06768 -0.00271 -0.00003 0.37212 39 A20 -0.05110 0.07884 0.00000 0.37230 40 A21 -0.00850 0.01706 0.00000 0.37230 41 A22 -0.01582 0.04347 0.00028 0.38898 42 A23 0.10827 -0.02730 -0.00025 0.42833 43 A24 0.11663 -0.12603 0.000001000.00000 44 A25 -0.05349 -0.03193 0.000001000.00000 45 A26 0.01351 -0.05500 0.000001000.00000 46 A27 -0.02720 0.01656 0.000001000.00000 47 A28 0.01836 0.00994 0.000001000.00000 48 A29 0.05785 0.03622 0.000001000.00000 49 A30 0.07704 -0.05307 0.000001000.00000 50 A31 -0.06111 0.01033 0.000001000.00000 51 A32 -0.11120 0.18536 0.000001000.00000 52 A33 0.10680 -0.01835 0.000001000.00000 53 A34 0.13032 -0.16658 0.000001000.00000 54 A35 -0.07368 -0.04889 0.000001000.00000 55 A36 0.15073 -0.11371 0.000001000.00000 56 A37 0.14155 -0.10456 0.000001000.00000 57 A38 -0.00882 -0.04615 0.000001000.00000 58 A39 0.06308 0.00463 0.000001000.00000 59 A40 0.11041 -0.04558 0.000001000.00000 60 D1 0.24234 -0.23574 0.000001000.00000 61 D2 0.17279 -0.22084 0.000001000.00000 62 D3 0.05552 0.02606 0.000001000.00000 63 D4 -0.01403 0.04096 0.000001000.00000 64 D5 -0.20102 0.11922 0.000001000.00000 65 D6 -0.02331 -0.12753 0.000001000.00000 66 D7 0.00907 0.06290 0.000001000.00000 67 D8 -0.06695 -0.04925 0.000001000.00000 68 D9 0.08007 0.04693 0.000001000.00000 69 D10 0.00406 -0.06521 0.000001000.00000 70 D11 -0.02494 -0.06741 0.000001000.00000 71 D12 -0.05028 -0.08442 0.000001000.00000 72 D13 -0.24132 0.03747 0.000001000.00000 73 D14 -0.05323 -0.04988 0.000001000.00000 74 D15 0.04955 0.04793 0.000001000.00000 75 D16 0.02421 0.03093 0.000001000.00000 76 D17 -0.16683 0.15282 0.000001000.00000 77 D18 0.02126 0.06547 0.000001000.00000 78 D19 -0.05708 0.12377 0.000001000.00000 79 D20 -0.06700 0.09881 0.000001000.00000 80 D21 -0.04944 0.09908 0.000001000.00000 81 D22 -0.05936 0.07412 0.000001000.00000 82 D23 0.08123 -0.06867 0.000001000.00000 83 D24 0.00843 -0.08118 0.000001000.00000 84 D25 0.20910 -0.18156 0.000001000.00000 85 D26 0.03870 -0.05393 0.000001000.00000 86 D27 -0.03411 -0.06644 0.000001000.00000 87 D28 0.16657 -0.16681 0.000001000.00000 88 D29 0.13492 -0.04124 0.000001000.00000 89 D30 0.06211 -0.05375 0.000001000.00000 90 D31 0.26279 -0.15413 0.000001000.00000 91 D32 -0.06149 0.01711 0.000001000.00000 92 D33 -0.13430 0.00460 0.000001000.00000 93 D34 0.06638 -0.09577 0.000001000.00000 94 D35 -0.03731 0.01931 0.000001000.00000 95 D36 -0.06597 0.05114 0.000001000.00000 96 D37 -0.12138 0.08398 0.000001000.00000 97 D38 0.03610 -0.03529 0.000001000.00000 98 D39 -0.03345 -0.02038 0.000001000.00000 99 D40 -0.06722 0.05578 0.000001000.00000 100 D41 -0.07253 0.06447 0.000001000.00000 101 D42 -0.12982 0.07366 0.000001000.00000 102 D43 -0.03484 0.04953 0.000001000.00000 103 D44 -0.04015 0.05822 0.000001000.00000 104 D45 -0.09743 0.06741 0.000001000.00000 105 D46 -0.06128 0.05507 0.000001000.00000 106 D47 -0.06658 0.06376 0.000001000.00000 107 D48 -0.12387 0.07295 0.000001000.00000 108 D49 -0.02197 0.13410 0.000001000.00000 109 D50 -0.01433 0.10941 0.000001000.00000 110 D51 -0.07137 0.10692 0.000001000.00000 111 D52 -0.08129 0.08196 0.000001000.00000 112 D53 -0.03626 0.11725 0.000001000.00000 113 D54 0.06832 -0.09834 0.000001000.00000 114 D55 0.12201 -0.07091 0.000001000.00000 115 D56 -0.07440 -0.01255 0.000001000.00000 RFO step: Lambda0=2.101475662D-05 Lambda=-7.87865639D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01024474 RMS(Int)= 0.00008479 Iteration 2 RMS(Cart)= 0.00008628 RMS(Int)= 0.00003728 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61390 0.00028 0.00000 -0.00105 -0.00103 2.61287 R2 2.04779 0.00010 0.00000 0.00006 0.00012 2.04791 R3 2.05460 0.00001 0.00000 -0.00003 -0.00003 2.05457 R4 2.65735 -0.00030 0.00000 0.00183 0.00184 2.65918 R5 2.05823 0.00000 0.00000 -0.00007 -0.00007 2.05816 R6 2.61759 0.00010 0.00000 -0.00155 -0.00157 2.61603 R7 2.05785 0.00000 0.00000 -0.00003 -0.00003 2.05783 R8 4.22355 -0.00011 0.00000 0.01905 0.01901 4.24256 R9 2.05495 0.00001 0.00000 0.00003 0.00003 2.05497 R10 2.04947 0.00000 0.00000 -0.00030 -0.00027 2.04919 R11 4.79849 -0.00022 0.00000 -0.00867 -0.00866 4.78983 R12 2.62161 0.00031 0.00000 -0.00198 -0.00199 2.61962 R13 4.57323 -0.00018 0.00000 -0.00649 -0.00650 4.56672 R14 2.05290 -0.00001 0.00000 -0.00021 -0.00021 2.05269 R15 2.05002 -0.00002 0.00000 -0.00072 -0.00069 2.04933 R16 4.58590 -0.00016 0.00000 -0.00298 -0.00299 4.58290 R17 2.05273 0.00001 0.00000 -0.00011 -0.00011 2.05261 R18 2.04829 0.00001 0.00000 -0.00008 -0.00008 2.04822 R19 4.33614 -0.00057 0.00000 -0.00507 -0.00509 4.33105 A1 2.10912 -0.00004 0.00000 -0.00292 -0.00290 2.10623 A2 2.09365 0.00002 0.00000 0.00250 0.00249 2.09614 A3 1.99880 -0.00002 0.00000 0.00087 0.00087 1.99967 A4 2.13208 0.00001 0.00000 -0.00131 -0.00130 2.13079 A5 2.07008 0.00001 0.00000 0.00100 0.00099 2.07107 A6 2.05797 -0.00003 0.00000 0.00051 0.00050 2.05847 A7 2.12595 -0.00005 0.00000 0.00154 0.00152 2.12747 A8 2.05993 0.00002 0.00000 -0.00022 -0.00022 2.05970 A9 2.07230 0.00001 0.00000 -0.00053 -0.00052 2.07178 A10 1.78351 0.00010 0.00000 0.00376 0.00370 1.78721 A11 2.09331 -0.00002 0.00000 0.00026 0.00024 2.09355 A12 2.10167 0.00000 0.00000 -0.00069 -0.00069 2.10098 A13 1.61437 0.00013 0.00000 0.01005 0.01006 1.62443 A14 1.81684 0.00004 0.00000 0.00801 0.00801 1.82484 A15 1.99557 -0.00002 0.00000 0.00027 0.00029 1.99587 A16 1.56096 0.00000 0.00000 0.00258 0.00262 1.56357 A17 1.94002 -0.00003 0.00000 -0.01245 -0.01250 1.92752 A18 1.90855 -0.00005 0.00000 -0.00132 -0.00143 1.90711 A19 1.57370 0.00014 0.00000 0.00359 0.00359 1.57729 A20 1.70011 -0.00002 0.00000 0.00658 0.00654 1.70665 A21 2.09186 -0.00004 0.00000 0.00249 0.00250 2.09436 A22 2.08784 0.00007 0.00000 0.00137 0.00133 2.08917 A23 1.31602 0.00009 0.00000 -0.00300 -0.00296 1.31306 A24 2.08408 -0.00005 0.00000 -0.01518 -0.01519 2.06888 A25 2.00755 -0.00004 0.00000 0.00164 0.00162 2.00917 A26 1.75053 -0.00005 0.00000 -0.00776 -0.00783 1.74270 A27 2.09390 -0.00002 0.00000 0.00308 0.00308 2.09698 A28 2.10081 -0.00005 0.00000 -0.00158 -0.00157 2.09924 A29 1.28760 0.00009 0.00000 0.00592 0.00601 1.29361 A30 2.01213 0.00011 0.00000 0.00114 0.00108 2.01321 A31 2.01156 0.00002 0.00000 -0.00012 -0.00014 2.01142 A32 1.22185 -0.00022 0.00000 -0.00118 -0.00119 1.22065 A33 1.78389 0.00008 0.00000 0.00029 0.00024 1.78413 A34 1.45991 0.00017 0.00000 0.00080 0.00080 1.46071 A35 1.83565 -0.00016 0.00000 -0.00269 -0.00266 1.83299 A36 1.50581 -0.00004 0.00000 -0.01240 -0.01236 1.49345 A37 1.62768 -0.00006 0.00000 -0.01419 -0.01412 1.61356 A38 1.89878 -0.00001 0.00000 0.00234 0.00225 1.90103 A39 1.59322 0.00010 0.00000 -0.00297 -0.00298 1.59024 A40 1.57434 0.00005 0.00000 -0.00303 -0.00294 1.57140 D1 0.57680 0.00014 0.00000 -0.00504 -0.00502 0.57178 D2 -2.79874 0.00012 0.00000 -0.00394 -0.00396 -2.80270 D3 -3.01087 0.00004 0.00000 -0.00365 -0.00359 -3.01446 D4 -0.10323 0.00002 0.00000 -0.00255 -0.00253 -0.10576 D5 -1.75316 -0.00019 0.00000 -0.00082 -0.00075 -1.75391 D6 1.81183 -0.00010 0.00000 -0.00261 -0.00257 1.80926 D7 0.00913 0.00009 0.00000 0.00065 0.00062 0.00975 D8 2.90919 -0.00001 0.00000 0.00431 0.00426 2.91345 D9 -2.90005 0.00010 0.00000 -0.00051 -0.00050 -2.90055 D10 0.00000 0.00000 0.00000 0.00316 0.00315 0.00315 D11 1.03040 -0.00014 0.00000 -0.00773 -0.00774 1.02266 D12 3.02577 -0.00003 0.00000 0.00521 0.00518 3.03095 D13 -0.59018 -0.00014 0.00000 0.00489 0.00486 -0.58531 D14 1.44123 -0.00010 0.00000 -0.00358 -0.00367 1.43756 D15 -1.86801 -0.00004 0.00000 -0.01146 -0.01146 -1.87946 D16 0.12736 0.00007 0.00000 0.00147 0.00147 0.12883 D17 2.79461 -0.00005 0.00000 0.00115 0.00115 2.79575 D18 -1.45718 0.00000 0.00000 -0.00732 -0.00738 -1.46456 D19 -0.93742 0.00008 0.00000 0.02336 0.02336 -0.91406 D20 -3.06521 0.00008 0.00000 0.01946 0.01948 -3.04573 D21 -3.12776 0.00005 0.00000 0.01778 0.01774 -3.11002 D22 1.02764 0.00005 0.00000 0.01388 0.01386 1.04150 D23 -0.37286 -0.00013 0.00000 -0.01995 -0.01985 -0.39271 D24 -1.71871 -0.00020 0.00000 -0.02269 -0.02262 -1.74133 D25 1.85352 -0.00005 0.00000 -0.02631 -0.02627 1.82725 D26 0.05391 -0.00010 0.00000 -0.01537 -0.01538 0.03854 D27 -1.29193 -0.00017 0.00000 -0.01811 -0.01815 -1.31008 D28 2.28030 -0.00002 0.00000 -0.02174 -0.02180 2.25850 D29 1.40453 0.00000 0.00000 -0.01515 -0.01511 1.38943 D30 0.05869 -0.00008 0.00000 -0.01789 -0.01788 0.04080 D31 -2.65227 0.00007 0.00000 -0.02151 -0.02153 -2.67380 D32 -2.21605 -0.00005 0.00000 -0.00183 -0.00174 -2.21779 D33 2.72129 -0.00012 0.00000 -0.00457 -0.00452 2.71677 D34 0.01034 0.00002 0.00000 -0.00819 -0.00817 0.00217 D35 1.95075 0.00006 0.00000 0.02154 0.02151 1.97226 D36 -2.26561 0.00005 0.00000 0.02685 0.02681 -2.23881 D37 -0.33304 0.00009 0.00000 0.02890 0.02890 -0.30414 D38 -0.99134 -0.00010 0.00000 -0.00554 -0.00548 -0.99682 D39 1.91631 -0.00011 0.00000 -0.00444 -0.00442 1.91188 D40 0.79258 0.00005 0.00000 0.02076 0.02081 0.81339 D41 2.92843 0.00006 0.00000 0.02343 0.02345 2.95188 D42 -1.34298 0.00008 0.00000 0.02318 0.02320 -1.31978 D43 -1.30611 0.00006 0.00000 0.02360 0.02362 -1.28249 D44 0.82974 0.00007 0.00000 0.02627 0.02626 0.85601 D45 2.84151 0.00009 0.00000 0.02602 0.02602 2.86753 D46 2.99202 0.00004 0.00000 0.02250 0.02252 3.01455 D47 -1.15531 0.00005 0.00000 0.02516 0.02516 -1.13014 D48 0.85646 0.00007 0.00000 0.02491 0.02492 0.88138 D49 1.20948 0.00012 0.00000 0.01801 0.01806 1.22754 D50 -0.98085 0.00008 0.00000 0.01243 0.01244 -0.96841 D51 1.16276 0.00008 0.00000 0.02021 0.02021 1.18297 D52 -0.96503 0.00008 0.00000 0.01631 0.01633 -0.94870 D53 -2.97352 0.00011 0.00000 0.01487 0.01491 -2.95861 D54 0.07757 -0.00009 0.00000 -0.02335 -0.02336 0.05421 D55 1.85497 0.00003 0.00000 -0.01855 -0.01862 1.83635 D56 -1.76562 -0.00002 0.00000 -0.00523 -0.00525 -1.77087 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.043339 0.001800 NO RMS Displacement 0.010244 0.001200 NO Predicted change in Energy=-2.940101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057310 0.007665 0.104215 2 6 0 -0.042211 -0.207717 1.466379 3 6 0 1.089050 -0.239865 2.302662 4 6 0 2.368309 -0.046041 1.810392 5 6 0 2.223461 1.992453 0.880937 6 6 0 1.145583 2.022487 0.009761 7 1 0 -1.022309 -0.137522 1.936156 8 1 0 0.930684 -0.196085 3.379150 9 1 0 0.917882 -0.347722 -0.450350 10 1 0 -0.840714 0.144141 -0.493284 11 1 0 3.208990 0.025508 2.496447 12 1 0 2.630830 -0.388675 0.815616 13 1 0 3.233156 1.894854 0.492480 14 1 0 2.147024 2.478682 1.847264 15 1 0 1.304580 1.910533 -1.058886 16 1 0 0.230277 2.530764 0.290193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382673 0.000000 3 C 2.441092 1.407180 0.000000 4 C 2.873089 2.440305 1.384342 0.000000 5 C 3.038896 3.211971 2.879485 2.245067 0.000000 6 C 2.291892 2.916573 3.221619 3.002689 1.386243 7 H 2.131353 1.089132 2.145375 3.394182 4.023096 8 H 3.395511 2.146009 1.088954 2.133138 3.563992 9 H 1.083709 2.148308 2.760436 2.702906 2.992203 10 H 1.087234 2.145155 3.418884 3.954860 3.833263 11 H 3.956789 3.418441 2.145255 1.087444 2.729472 12 H 2.699293 2.757062 2.147217 1.084387 2.416606 13 H 3.714597 4.012146 3.525759 2.500385 1.086236 14 H 3.675738 3.486340 2.952490 2.534671 1.084459 15 H 2.555268 3.560589 3.996332 3.632142 2.148014 16 H 2.535850 2.992815 3.530426 3.677242 2.147449 6 7 8 9 10 6 C 0.000000 7 H 3.616130 0.000000 8 H 4.039929 2.428959 0.000000 9 H 2.425168 3.082845 3.832522 0.000000 10 H 2.779678 2.452446 4.271926 1.826590 0.000000 11 H 3.798576 4.271345 2.453354 3.751277 5.035143 12 H 2.944327 3.829375 3.082093 2.130384 3.748163 13 H 2.146455 4.931910 4.243379 3.358358 4.542372 14 H 2.141825 4.110608 3.313689 3.844266 4.455875 15 H 1.086195 4.310362 4.926845 2.370562 2.835900 16 H 1.083869 3.376080 4.179465 3.050719 2.730719 11 12 13 14 15 11 H 0.000000 12 H 1.825105 0.000000 13 H 2.740606 2.383635 0.000000 14 H 2.750868 3.085466 1.831933 0.000000 15 H 4.452021 3.249469 2.475154 3.078671 0.000000 16 H 4.473990 3.815998 3.076131 2.470040 1.832711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.514147 -1.430302 0.477281 2 6 0 -1.352820 -0.649428 -0.296442 3 6 0 -1.289642 0.756259 -0.281987 4 6 0 -0.374699 1.439304 0.500783 5 6 0 1.587361 0.642638 -0.244852 6 6 0 1.561008 -0.742947 -0.211229 7 1 0 -1.925546 -1.126399 -1.090603 8 1 0 -1.818523 1.300047 -1.063269 9 1 0 -0.175391 -1.084731 1.446946 10 1 0 -0.508165 -2.510610 0.354901 11 1 0 -0.282926 2.519175 0.411387 12 1 0 -0.073535 1.043147 1.464242 13 1 0 2.113542 1.194741 0.528598 14 1 0 1.489605 1.159048 -1.193438 15 1 0 2.033231 -1.277843 0.607741 16 1 0 1.445348 -1.309724 -1.127829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3446214 3.4631017 2.2582789 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0692038272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543826058 A.U. after 11 cycles Convg = 0.6658D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510928 0.000154274 -0.000083250 2 6 0.000201047 0.000076883 0.000258505 3 6 -0.000257376 -0.000304318 -0.000138739 4 6 -0.000269964 -0.000454653 -0.000045131 5 6 0.000065984 -0.000060905 0.000059183 6 6 -0.000918614 -0.000583882 -0.000029171 7 1 0.000017916 0.000033407 0.000036300 8 1 -0.000067389 0.000096655 0.000021647 9 1 -0.000003560 -0.000207780 -0.000104473 10 1 0.000051616 0.000153584 -0.000016627 11 1 -0.000060145 0.000309797 0.000026144 12 1 0.000172444 0.000061413 0.000149574 13 1 -0.000016043 0.000102391 -0.000144911 14 1 0.000305595 0.000031020 -0.000014851 15 1 0.000104619 0.000262927 -0.000029842 16 1 0.000162943 0.000329188 0.000055641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918614 RMS 0.000235453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000340268 RMS 0.000089077 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00502 0.00394 0.01286 0.01758 0.01911 Eigenvalues --- 0.02038 0.02884 0.03533 0.04218 0.04773 Eigenvalues --- 0.04810 0.05423 0.05730 0.05795 0.06112 Eigenvalues --- 0.07023 0.07408 0.07781 0.08114 0.08818 Eigenvalues --- 0.09389 0.10120 0.10213 0.13037 0.15128 Eigenvalues --- 0.15672 0.16489 0.18495 0.31026 0.32729 Eigenvalues --- 0.34402 0.35440 0.36015 0.36016 0.36246 Eigenvalues --- 0.36247 0.37164 0.37212 0.37230 0.37230 Eigenvalues --- 0.38869 0.428151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R19 R8 D1 D2 D25 1 0.44618 0.33607 -0.22599 -0.22186 -0.17745 D17 D28 A32 D31 R11 1 0.17134 -0.17042 0.16264 -0.16252 0.15219 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04131 -0.05162 0.00002 -0.00502 2 R2 -0.00830 0.00215 -0.00025 0.00394 3 R3 -0.00032 -0.00152 0.00003 0.01286 4 R4 -0.04455 0.05448 -0.00006 0.01758 5 R5 -0.00182 0.00065 -0.00009 0.01911 6 R6 0.04934 -0.04675 -0.00005 0.02038 7 R7 -0.00194 0.00124 0.00025 0.02884 8 R8 0.02711 0.33607 0.00000 0.03533 9 R9 -0.00019 -0.00113 0.00019 0.04218 10 R10 -0.00129 -0.00195 -0.00006 0.04773 11 R11 0.28370 0.15219 0.00011 0.04810 12 R12 0.02881 -0.06066 -0.00012 0.05423 13 R13 0.30827 0.11474 -0.00011 0.05730 14 R14 0.01024 0.00241 0.00004 0.05795 15 R15 0.01074 0.00223 0.00019 0.06112 16 R16 0.23217 0.12824 -0.00001 0.07023 17 R17 0.01022 0.00021 0.00005 0.07408 18 R18 0.00875 0.00067 0.00023 0.07781 19 R19 -0.02491 0.44618 0.00000 0.08114 20 A1 -0.05713 0.03719 0.00005 0.08818 21 A2 -0.01033 0.02514 0.00034 0.09389 22 A3 -0.00548 0.03021 -0.00035 0.10120 23 A4 -0.04092 0.02943 0.00012 0.10213 24 A5 0.00497 -0.00834 0.00005 0.13037 25 A6 0.02100 -0.01971 -0.00003 0.15128 26 A7 -0.03440 0.01742 -0.00010 0.15672 27 A8 0.01720 -0.03079 0.00009 0.16489 28 A9 0.00103 -0.01044 -0.00034 0.18495 29 A10 0.08762 0.02759 -0.00009 0.31026 30 A11 -0.01680 0.02376 -0.00001 0.32729 31 A12 -0.05038 0.00727 0.00015 0.34402 32 A13 0.08500 0.07734 0.00021 0.35440 33 A14 -0.06151 -0.05351 0.00004 0.36015 34 A15 -0.01295 0.02165 0.00002 0.36016 35 A16 -0.03685 -0.07785 -0.00002 0.36246 36 A17 0.12426 -0.11866 -0.00001 0.36247 37 A18 -0.04146 0.02895 0.00015 0.37164 38 A19 0.06980 -0.01027 0.00002 0.37212 39 A20 -0.05081 0.07196 -0.00001 0.37230 40 A21 -0.00711 0.01769 0.00001 0.37230 41 A22 -0.01492 0.03785 0.00013 0.38869 42 A23 0.10972 -0.02828 -0.00031 0.42815 43 A24 0.11493 -0.11026 0.000001000.00000 44 A25 -0.05357 -0.03072 0.000001000.00000 45 A26 0.01066 -0.05713 0.000001000.00000 46 A27 -0.02554 0.01990 0.000001000.00000 47 A28 0.01730 0.00406 0.000001000.00000 48 A29 0.06246 0.03790 0.000001000.00000 49 A30 0.07909 -0.05108 0.000001000.00000 50 A31 -0.06188 0.01280 0.000001000.00000 51 A32 -0.11398 0.16264 0.000001000.00000 52 A33 0.11044 -0.02904 0.000001000.00000 53 A34 0.13377 -0.14153 0.000001000.00000 54 A35 -0.07735 -0.04918 0.000001000.00000 55 A36 0.14989 -0.09751 0.000001000.00000 56 A37 0.14016 -0.08418 0.000001000.00000 57 A38 -0.00875 -0.04706 0.000001000.00000 58 A39 0.06445 0.00158 0.000001000.00000 59 A40 0.11068 -0.04180 0.000001000.00000 60 D1 0.24558 -0.22599 0.000001000.00000 61 D2 0.17354 -0.22186 0.000001000.00000 62 D3 0.05509 0.02152 0.000001000.00000 63 D4 -0.01695 0.02565 0.000001000.00000 64 D5 -0.20653 0.11635 0.000001000.00000 65 D6 -0.02568 -0.11696 0.000001000.00000 66 D7 0.00896 0.05341 0.000001000.00000 67 D8 -0.06871 -0.06325 0.000001000.00000 68 D9 0.08247 0.04793 0.000001000.00000 69 D10 0.00480 -0.06874 0.000001000.00000 70 D11 -0.02782 -0.04604 0.000001000.00000 71 D12 -0.04935 -0.08105 0.000001000.00000 72 D13 -0.24523 0.05126 0.000001000.00000 73 D14 -0.05472 -0.03730 0.000001000.00000 74 D15 0.04830 0.07404 0.000001000.00000 75 D16 0.02677 0.03903 0.000001000.00000 76 D17 -0.16912 0.17134 0.000001000.00000 77 D18 0.02139 0.08278 0.000001000.00000 78 D19 -0.05015 0.10753 0.000001000.00000 79 D20 -0.06212 0.08607 0.000001000.00000 80 D21 -0.04492 0.09199 0.000001000.00000 81 D22 -0.05689 0.07054 0.000001000.00000 82 D23 0.07629 -0.06263 0.000001000.00000 83 D24 -0.00073 -0.07565 0.000001000.00000 84 D25 0.20240 -0.17745 0.000001000.00000 85 D26 0.03448 -0.05561 0.000001000.00000 86 D27 -0.04254 -0.06863 0.000001000.00000 87 D28 0.16059 -0.17042 0.000001000.00000 88 D29 0.13260 -0.04770 0.000001000.00000 89 D30 0.05558 -0.06072 0.000001000.00000 90 D31 0.25871 -0.16252 0.000001000.00000 91 D32 -0.06436 0.00437 0.000001000.00000 92 D33 -0.14138 -0.00865 0.000001000.00000 93 D34 0.06175 -0.11045 0.000001000.00000 94 D35 -0.02992 0.02455 0.000001000.00000 95 D36 -0.05632 0.05994 0.000001000.00000 96 D37 -0.11013 0.09563 0.000001000.00000 97 D38 0.03423 -0.04943 0.000001000.00000 98 D39 -0.03782 -0.04530 0.000001000.00000 99 D40 -0.06024 0.06784 0.000001000.00000 100 D41 -0.06305 0.07870 0.000001000.00000 101 D42 -0.12190 0.09061 0.000001000.00000 102 D43 -0.02647 0.05609 0.000001000.00000 103 D44 -0.02928 0.06695 0.000001000.00000 104 D45 -0.08813 0.07886 0.000001000.00000 105 D46 -0.05370 0.05930 0.000001000.00000 106 D47 -0.05652 0.07017 0.000001000.00000 107 D48 -0.11536 0.08207 0.000001000.00000 108 D49 -0.01582 0.11964 0.000001000.00000 109 D50 -0.01058 0.10411 0.000001000.00000 110 D51 -0.06707 0.09562 0.000001000.00000 111 D52 -0.07904 0.07416 0.000001000.00000 112 D53 -0.03273 0.10774 0.000001000.00000 113 D54 0.06180 -0.09576 0.000001000.00000 114 D55 0.11811 -0.08084 0.000001000.00000 115 D56 -0.07884 -0.02876 0.000001000.00000 RFO step: Lambda0=1.009950136D-07 Lambda=-2.57229223D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00507946 RMS(Int)= 0.00002041 Iteration 2 RMS(Cart)= 0.00001937 RMS(Int)= 0.00001181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61287 0.00018 0.00000 0.00197 0.00197 2.61484 R2 2.04791 -0.00001 0.00000 -0.00022 -0.00019 2.04773 R3 2.05457 -0.00002 0.00000 -0.00003 -0.00003 2.05454 R4 2.65918 -0.00034 0.00000 -0.00223 -0.00223 2.65695 R5 2.05816 0.00000 0.00000 -0.00005 -0.00005 2.05811 R6 2.61603 0.00001 0.00000 0.00135 0.00136 2.61738 R7 2.05783 0.00004 0.00000 0.00010 0.00010 2.05793 R8 4.24256 0.00012 0.00000 -0.00130 -0.00131 4.24126 R9 2.05497 -0.00001 0.00000 0.00000 0.00000 2.05497 R10 2.04919 -0.00007 0.00000 -0.00009 -0.00008 2.04911 R11 4.78983 0.00000 0.00000 -0.00340 -0.00339 4.78644 R12 2.61962 0.00019 0.00000 0.00215 0.00215 2.62177 R13 4.56672 0.00004 0.00000 -0.00070 -0.00070 4.56602 R14 2.05269 0.00003 0.00000 -0.00005 -0.00005 2.05264 R15 2.04933 -0.00004 0.00000 -0.00037 -0.00036 2.04897 R16 4.58290 0.00005 0.00000 -0.00100 -0.00101 4.58190 R17 2.05261 0.00002 0.00000 0.00003 0.00003 2.05264 R18 2.04822 0.00003 0.00000 0.00010 0.00010 2.04832 R19 4.33105 -0.00025 0.00000 -0.02424 -0.02425 4.30680 A1 2.10623 0.00003 0.00000 -0.00225 -0.00228 2.10395 A2 2.09614 -0.00001 0.00000 -0.00058 -0.00059 2.09555 A3 1.99967 -0.00003 0.00000 -0.00159 -0.00161 1.99806 A4 2.13079 0.00010 0.00000 -0.00187 -0.00188 2.12891 A5 2.07107 -0.00001 0.00000 0.00104 0.00104 2.07211 A6 2.05847 -0.00009 0.00000 0.00047 0.00047 2.05894 A7 2.12747 -0.00010 0.00000 -0.00044 -0.00044 2.12703 A8 2.05970 -0.00001 0.00000 0.00091 0.00089 2.06059 A9 2.07178 0.00010 0.00000 0.00103 0.00102 2.07280 A10 1.78721 0.00001 0.00000 -0.00117 -0.00117 1.78604 A11 2.09355 0.00004 0.00000 -0.00114 -0.00115 2.09240 A12 2.10098 0.00007 0.00000 0.00089 0.00090 2.10188 A13 1.62443 0.00005 0.00000 0.00118 0.00118 1.62562 A14 1.82484 -0.00014 0.00000 0.00385 0.00385 1.82869 A15 1.99587 -0.00004 0.00000 -0.00099 -0.00099 1.99488 A16 1.56357 -0.00016 0.00000 0.00137 0.00137 1.56495 A17 1.92752 -0.00004 0.00000 -0.00004 -0.00005 1.92747 A18 1.90711 0.00001 0.00000 -0.00255 -0.00257 1.90454 A19 1.57729 0.00010 0.00000 0.00373 0.00373 1.58102 A20 1.70665 0.00005 0.00000 0.00124 0.00123 1.70788 A21 2.09436 -0.00007 0.00000 -0.00070 -0.00070 2.09366 A22 2.08917 0.00007 0.00000 -0.00090 -0.00090 2.08827 A23 1.31306 0.00006 0.00000 0.00007 0.00009 1.31315 A24 2.06888 -0.00008 0.00000 -0.00170 -0.00171 2.06718 A25 2.00917 -0.00004 0.00000 0.00182 0.00182 2.01098 A26 1.74270 -0.00010 0.00000 -0.00205 -0.00205 1.74065 A27 2.09698 -0.00003 0.00000 -0.00045 -0.00045 2.09654 A28 2.09924 -0.00007 0.00000 -0.00131 -0.00132 2.09792 A29 1.29361 0.00007 0.00000 0.00234 0.00236 1.29597 A30 2.01321 0.00020 0.00000 0.00638 0.00637 2.01958 A31 2.01142 0.00004 0.00000 -0.00093 -0.00094 2.01048 A32 1.22065 -0.00014 0.00000 -0.01146 -0.01145 1.20920 A33 1.78413 0.00001 0.00000 0.00064 0.00063 1.78476 A34 1.46071 0.00014 0.00000 0.01081 0.01083 1.47154 A35 1.83299 -0.00014 0.00000 -0.00078 -0.00078 1.83221 A36 1.49345 -0.00002 0.00000 0.00026 0.00026 1.49371 A37 1.61356 -0.00005 0.00000 -0.00113 -0.00113 1.61244 A38 1.90103 -0.00010 0.00000 0.00316 0.00314 1.90417 A39 1.59024 0.00008 0.00000 -0.00122 -0.00123 1.58901 A40 1.57140 0.00020 0.00000 0.00443 0.00446 1.57586 D1 0.57178 0.00005 0.00000 0.01111 0.01112 0.58290 D2 -2.80270 0.00003 0.00000 0.00939 0.00938 -2.79332 D3 -3.01446 0.00004 0.00000 -0.00075 -0.00074 -3.01520 D4 -0.10576 0.00003 0.00000 -0.00248 -0.00247 -0.10824 D5 -1.75391 -0.00010 0.00000 -0.00705 -0.00702 -1.76094 D6 1.80926 -0.00009 0.00000 0.00394 0.00395 1.81320 D7 0.00975 0.00001 0.00000 -0.00487 -0.00488 0.00487 D8 2.91345 -0.00005 0.00000 0.00248 0.00246 2.91592 D9 -2.90055 0.00002 0.00000 -0.00323 -0.00323 -2.90379 D10 0.00315 -0.00005 0.00000 0.00412 0.00411 0.00726 D11 1.02266 -0.00002 0.00000 0.00046 0.00045 1.02310 D12 3.03095 -0.00017 0.00000 0.00386 0.00386 3.03480 D13 -0.58531 -0.00002 0.00000 0.00063 0.00062 -0.58469 D14 1.43756 -0.00002 0.00000 0.00168 0.00167 1.43923 D15 -1.87946 0.00006 0.00000 -0.00692 -0.00693 -1.88639 D16 0.12883 -0.00009 0.00000 -0.00351 -0.00352 0.12531 D17 2.79575 0.00006 0.00000 -0.00675 -0.00676 2.78900 D18 -1.46456 0.00007 0.00000 -0.00570 -0.00571 -1.47027 D19 -0.91406 0.00002 0.00000 0.00818 0.00817 -0.90589 D20 -3.04573 0.00005 0.00000 0.00796 0.00796 -3.03777 D21 -3.11002 0.00003 0.00000 0.00827 0.00826 -3.10176 D22 1.04150 0.00006 0.00000 0.00805 0.00805 1.04955 D23 -0.39271 -0.00010 0.00000 -0.00932 -0.00929 -0.40201 D24 -1.74133 -0.00012 0.00000 -0.01087 -0.01086 -1.75220 D25 1.82725 0.00004 0.00000 -0.00345 -0.00345 1.82380 D26 0.03854 -0.00010 0.00000 -0.00747 -0.00746 0.03108 D27 -1.31008 -0.00012 0.00000 -0.00902 -0.00903 -1.31911 D28 2.25850 0.00004 0.00000 -0.00160 -0.00162 2.25688 D29 1.38943 0.00001 0.00000 -0.00670 -0.00668 1.38275 D30 0.04080 -0.00002 0.00000 -0.00825 -0.00825 0.03256 D31 -2.67380 0.00014 0.00000 -0.00083 -0.00083 -2.67463 D32 -2.21779 -0.00008 0.00000 -0.00570 -0.00568 -2.22347 D33 2.71677 -0.00011 0.00000 -0.00725 -0.00725 2.70952 D34 0.00217 0.00006 0.00000 0.00017 0.00017 0.00233 D35 1.97226 -0.00004 0.00000 0.01133 0.01132 1.98358 D36 -2.23881 -0.00005 0.00000 0.01144 0.01142 -2.22738 D37 -0.30414 0.00000 0.00000 0.01055 0.01056 -0.29359 D38 -0.99682 -0.00013 0.00000 -0.00157 -0.00156 -0.99838 D39 1.91188 -0.00015 0.00000 -0.00329 -0.00329 1.90859 D40 0.81339 0.00007 0.00000 0.01107 0.01110 0.82448 D41 2.95188 0.00004 0.00000 0.01084 0.01086 2.96274 D42 -1.31978 0.00008 0.00000 0.01000 0.01000 -1.30978 D43 -1.28249 0.00001 0.00000 0.01137 0.01137 -1.27111 D44 0.85601 -0.00002 0.00000 0.01114 0.01113 0.86714 D45 2.86753 0.00003 0.00000 0.01029 0.01028 2.87781 D46 3.01455 0.00000 0.00000 0.01036 0.01037 3.02492 D47 -1.13014 -0.00002 0.00000 0.01014 0.01013 -1.12001 D48 0.88138 0.00002 0.00000 0.00929 0.00928 0.89066 D49 1.22754 0.00008 0.00000 0.00599 0.00599 1.23353 D50 -0.96841 0.00009 0.00000 0.00608 0.00608 -0.96233 D51 1.18297 0.00009 0.00000 0.00911 0.00910 1.19207 D52 -0.94870 0.00012 0.00000 0.00889 0.00889 -0.93981 D53 -2.95861 0.00015 0.00000 0.00691 0.00692 -2.95170 D54 0.05421 -0.00011 0.00000 -0.01048 -0.01050 0.04370 D55 1.83635 0.00000 0.00000 -0.00786 -0.00789 1.82846 D56 -1.77087 -0.00009 0.00000 -0.00686 -0.00689 -1.77776 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.022294 0.001800 NO RMS Displacement 0.005081 0.001200 NO Predicted change in Energy=-1.284250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063520 0.012059 0.102386 2 6 0 -0.041358 -0.205226 1.464905 3 6 0 1.087115 -0.236198 2.303010 4 6 0 2.368089 -0.045094 1.812121 5 6 0 2.224810 1.990737 0.878265 6 6 0 1.140006 2.018910 0.013838 7 1 0 -1.022751 -0.135659 1.932002 8 1 0 0.927068 -0.196191 3.379449 9 1 0 0.922872 -0.351270 -0.448717 10 1 0 -0.832620 0.147147 -0.498218 11 1 0 3.207349 0.023829 2.500180 12 1 0 2.632687 -0.390078 0.818756 13 1 0 3.231470 1.892204 0.482315 14 1 0 2.153891 2.478507 1.844020 15 1 0 1.292783 1.912207 -1.056267 16 1 0 0.226970 2.527577 0.301085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383715 0.000000 3 C 2.439697 1.405998 0.000000 4 C 2.870104 2.439597 1.385059 0.000000 5 C 3.031226 3.209660 2.878105 2.244376 0.000000 6 C 2.279060 2.906543 3.213816 3.000353 1.387382 7 H 2.132909 1.089106 2.144596 3.394167 4.022261 8 H 3.395324 2.145556 1.089007 2.134453 3.566891 9 H 1.083609 2.147794 2.759025 2.700700 2.990137 10 H 1.087217 2.145720 3.417486 3.952108 3.826409 11 H 3.953886 3.417361 2.145200 1.087444 2.732164 12 H 2.697317 2.757208 2.148368 1.084343 2.416234 13 H 3.703403 4.009500 3.527504 2.503384 1.086208 14 H 3.672371 3.487874 2.952678 2.532875 1.084266 15 H 2.542465 3.552430 3.992830 3.635239 2.148780 16 H 2.528641 2.982396 3.519376 3.672364 2.147720 6 7 8 9 10 6 C 0.000000 7 H 3.605418 0.000000 8 H 4.034768 2.429108 0.000000 9 H 2.424635 3.082169 3.831308 0.000000 10 H 2.767119 2.453996 4.272082 1.825548 0.000000 11 H 3.799493 4.271067 2.453814 3.749070 5.032589 12 H 2.946050 3.829657 3.082836 2.128723 3.745849 13 H 2.147032 4.930742 4.250299 3.351062 4.530286 14 H 2.142139 4.114932 3.319133 3.844436 4.454275 15 H 1.086209 4.299443 4.924903 2.372611 2.818545 16 H 1.083922 3.363706 4.169577 3.055199 2.725446 11 12 13 14 15 11 H 0.000000 12 H 1.824484 0.000000 13 H 2.750124 2.383389 0.000000 14 H 2.750593 3.083698 1.832803 0.000000 15 H 4.458683 3.257541 2.475105 3.077965 0.000000 16 H 4.470731 3.816827 3.076290 2.469025 1.832223 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.499411 -1.429527 0.479830 2 6 0 -1.346942 -0.657516 -0.294998 3 6 0 -1.292741 0.747395 -0.284211 4 6 0 -0.383094 1.438153 0.499233 5 6 0 1.583445 0.650916 -0.242525 6 6 0 1.557434 -0.735944 -0.214752 7 1 0 -1.917382 -1.140600 -1.087071 8 1 0 -1.828906 1.286782 -1.063649 9 1 0 -0.170168 -1.080181 1.451306 10 1 0 -0.486311 -2.510205 0.361485 11 1 0 -0.301037 2.518746 0.409132 12 1 0 -0.080585 1.046617 1.464111 13 1 0 2.108618 1.199241 0.534251 14 1 0 1.485806 1.170359 -1.189245 15 1 0 2.035499 -1.273942 0.598798 16 1 0 1.442318 -1.297677 -1.134584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3475676 3.4747365 2.2646087 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2144862622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543856540 A.U. after 11 cycles Convg = 0.6213D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000676219 0.000674602 -0.000161299 2 6 0.000171918 0.000106739 0.000611586 3 6 -0.000398755 -0.000981614 -0.000158878 4 6 -0.000146047 0.000385440 -0.000164276 5 6 0.000062289 -0.001018058 0.000430692 6 6 -0.001493933 -0.001276281 -0.000335779 7 1 -0.000017768 0.000080141 -0.000013365 8 1 0.000003940 0.000238332 -0.000031341 9 1 0.000167468 -0.000184865 -0.000221153 10 1 -0.000018943 0.000177294 -0.000008067 11 1 -0.000024639 0.000420288 0.000017455 12 1 0.000074162 -0.000059806 0.000125441 13 1 0.000016962 0.000291545 -0.000073295 14 1 0.000460079 0.000189225 0.000010590 15 1 0.000205970 0.000443108 -0.000030803 16 1 0.000261080 0.000513909 0.000002491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493933 RMS 0.000438217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000537893 RMS 0.000141182 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 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01069 0.00207 0.01304 0.01758 0.01906 Eigenvalues --- 0.02062 0.02821 0.03551 0.04158 0.04691 Eigenvalues --- 0.04834 0.05312 0.05709 0.05788 0.06106 Eigenvalues --- 0.07022 0.07371 0.07743 0.08108 0.08821 Eigenvalues --- 0.09326 0.10063 0.10177 0.13017 0.15140 Eigenvalues --- 0.15680 0.16477 0.18451 0.31009 0.32718 Eigenvalues --- 0.34325 0.35424 0.36015 0.36016 0.36246 Eigenvalues --- 0.36247 0.37132 0.37212 0.37230 0.37230 Eigenvalues --- 0.38834 0.427831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R19 R8 D1 D2 A32 1 0.58021 0.27702 -0.26779 -0.24441 0.23826 A34 D17 D5 D31 R11 1 -0.21560 0.18286 0.15830 -0.13145 0.12582 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04221 -0.06418 -0.00071 -0.01069 2 R2 -0.00790 -0.00213 -0.00026 0.00207 3 R3 -0.00033 -0.00217 0.00003 0.01304 4 R4 -0.04536 0.05980 -0.00004 0.01758 5 R5 -0.00184 0.00063 -0.00006 0.01906 6 R6 0.04970 -0.05202 -0.00005 0.02062 7 R7 -0.00190 0.00147 -0.00041 0.02821 8 R8 0.02711 0.27702 -0.00008 0.03551 9 R9 -0.00019 -0.00155 0.00026 0.04158 10 R10 -0.00142 -0.00284 -0.00013 0.04691 11 R11 0.28354 0.12582 0.00013 0.04834 12 R12 0.02946 -0.07198 -0.00035 0.05312 13 R13 0.30880 0.07443 -0.00029 0.05709 14 R14 0.01026 0.00242 -0.00004 0.05788 15 R15 0.01052 0.00153 0.00012 0.06106 16 R16 0.23239 0.10599 0.00003 0.07022 17 R17 0.01026 -0.00017 -0.00008 0.07371 18 R18 0.00881 -0.00036 0.00028 0.07743 19 R19 -0.03284 0.58021 0.00021 0.08108 20 A1 -0.05966 0.05303 0.00013 0.08821 21 A2 -0.01093 0.02475 0.00033 0.09326 22 A3 -0.00611 0.03576 0.00036 0.10063 23 A4 -0.04158 0.04010 -0.00030 0.10177 24 A5 0.00518 -0.01255 0.00015 0.13017 25 A6 0.02115 -0.02221 -0.00007 0.15140 26 A7 -0.03481 0.01733 0.00003 0.15680 27 A8 0.01789 -0.02977 0.00017 0.16477 28 A9 0.00173 -0.00806 -0.00033 0.18451 29 A10 0.08769 0.02554 -0.00019 0.31009 30 A11 -0.01723 0.02524 -0.00002 0.32718 31 A12 -0.05045 0.00959 0.00044 0.34325 32 A13 0.08570 0.03739 0.00013 0.35424 33 A14 -0.06057 -0.06804 -0.00002 0.36015 34 A15 -0.01364 0.02300 0.00001 0.36016 35 A16 -0.03651 -0.06245 0.00004 0.36246 36 A17 0.12453 -0.10239 0.00002 0.36247 37 A18 -0.04220 0.04024 0.00024 0.37132 38 A19 0.07095 -0.04514 0.00000 0.37212 39 A20 -0.05058 0.04045 -0.00001 0.37230 40 A21 -0.00707 0.01948 0.00000 0.37230 41 A22 -0.01520 0.03743 0.00045 0.38834 42 A23 0.10992 -0.02905 -0.00025 0.42783 43 A24 0.11469 -0.08246 0.000001000.00000 44 A25 -0.05336 -0.02864 0.000001000.00000 45 A26 0.01043 -0.02198 0.000001000.00000 46 A27 -0.02586 0.01998 0.000001000.00000 47 A28 0.01622 0.01989 0.000001000.00000 48 A29 0.06346 -0.00382 0.000001000.00000 49 A30 0.08099 -0.10561 0.000001000.00000 50 A31 -0.06274 0.01997 0.000001000.00000 51 A32 -0.11788 0.23826 0.000001000.00000 52 A33 0.11124 -0.02886 0.000001000.00000 53 A34 0.13815 -0.21560 0.000001000.00000 54 A35 -0.07798 -0.02040 0.000001000.00000 55 A36 0.15023 -0.09076 0.000001000.00000 56 A37 0.14010 -0.06907 0.000001000.00000 57 A38 -0.00773 -0.06192 0.000001000.00000 58 A39 0.06422 0.00131 0.000001000.00000 59 A40 0.11225 -0.08002 0.000001000.00000 60 D1 0.24937 -0.26779 0.000001000.00000 61 D2 0.17662 -0.24441 0.000001000.00000 62 D3 0.05489 0.02692 0.000001000.00000 63 D4 -0.01786 0.05031 0.000001000.00000 64 D5 -0.20883 0.15830 0.000001000.00000 65 D6 -0.02435 -0.11787 0.000001000.00000 66 D7 0.00715 0.05696 0.000001000.00000 67 D8 -0.06811 -0.04662 0.000001000.00000 68 D9 0.08136 0.03259 0.000001000.00000 69 D10 0.00609 -0.07100 0.000001000.00000 70 D11 -0.02746 -0.01413 0.000001000.00000 71 D12 -0.04799 -0.06821 0.000001000.00000 72 D13 -0.24551 0.07585 0.000001000.00000 73 D14 -0.05399 -0.01935 0.000001000.00000 74 D15 0.04630 0.09289 0.000001000.00000 75 D16 0.02578 0.03881 0.000001000.00000 76 D17 -0.17175 0.18286 0.000001000.00000 77 D18 0.01977 0.08767 0.000001000.00000 78 D19 -0.04702 0.00356 0.000001000.00000 79 D20 -0.05916 -0.00802 0.000001000.00000 80 D21 -0.04201 -0.00605 0.000001000.00000 81 D22 -0.05416 -0.01762 0.000001000.00000 82 D23 0.07362 0.03555 0.000001000.00000 83 D24 -0.00443 0.05129 0.000001000.00000 84 D25 0.20142 -0.11114 0.000001000.00000 85 D26 0.03237 0.02588 0.000001000.00000 86 D27 -0.04568 0.04162 0.000001000.00000 87 D28 0.16018 -0.12081 0.000001000.00000 88 D29 0.13084 0.01524 0.000001000.00000 89 D30 0.05280 0.03098 0.000001000.00000 90 D31 0.25865 -0.13145 0.000001000.00000 91 D32 -0.06616 0.07624 0.000001000.00000 92 D33 -0.14421 0.09198 0.000001000.00000 93 D34 0.06164 -0.07045 0.000001000.00000 94 D35 -0.02625 -0.08330 0.000001000.00000 95 D36 -0.05291 -0.05767 0.000001000.00000 96 D37 -0.10667 -0.02441 0.000001000.00000 97 D38 0.03344 -0.00761 0.000001000.00000 98 D39 -0.03931 0.01577 0.000001000.00000 99 D40 -0.05590 -0.04861 0.000001000.00000 100 D41 -0.05873 -0.04136 0.000001000.00000 101 D42 -0.11805 -0.02317 0.000001000.00000 102 D43 -0.02276 -0.06087 0.000001000.00000 103 D44 -0.02559 -0.05362 0.000001000.00000 104 D45 -0.08491 -0.03543 0.000001000.00000 105 D46 -0.05003 -0.04412 0.000001000.00000 106 D47 -0.05286 -0.03688 0.000001000.00000 107 D48 -0.11218 -0.01868 0.000001000.00000 108 D49 -0.01368 0.02510 0.000001000.00000 109 D50 -0.00867 0.01550 0.000001000.00000 110 D51 -0.06412 -0.00453 0.000001000.00000 111 D52 -0.07627 -0.01610 0.000001000.00000 112 D53 -0.03079 0.01702 0.000001000.00000 113 D54 0.05833 0.02093 0.000001000.00000 114 D55 0.11556 0.00062 0.000001000.00000 115 D56 -0.08145 0.06162 0.000001000.00000 RFO step: Lambda0=4.683909092D-05 Lambda=-5.14004249D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01085363 RMS(Int)= 0.00009643 Iteration 2 RMS(Cart)= 0.00009177 RMS(Int)= 0.00004420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61484 0.00046 0.00000 -0.00375 -0.00371 2.61113 R2 2.04773 0.00017 0.00000 0.00059 0.00063 2.04835 R3 2.05454 0.00004 0.00000 -0.00001 -0.00001 2.05453 R4 2.65695 -0.00032 0.00000 0.00492 0.00494 2.66189 R5 2.05811 0.00001 0.00000 0.00011 0.00011 2.05823 R6 2.61738 0.00015 0.00000 -0.00419 -0.00420 2.61318 R7 2.05793 -0.00002 0.00000 0.00005 0.00005 2.05797 R8 4.24126 -0.00019 0.00000 0.03537 0.03530 4.27655 R9 2.05497 0.00002 0.00000 -0.00004 -0.00004 2.05493 R10 2.04911 0.00000 0.00000 -0.00040 -0.00036 2.04875 R11 4.78644 -0.00015 0.00000 0.00777 0.00779 4.79424 R12 2.62177 0.00046 0.00000 -0.00470 -0.00473 2.61705 R13 4.56602 -0.00008 0.00000 0.00547 0.00548 4.57150 R14 2.05264 0.00001 0.00000 0.00031 0.00031 2.05295 R15 2.04897 0.00008 0.00000 0.00017 0.00021 2.04917 R16 4.58190 -0.00012 0.00000 0.00523 0.00521 4.58710 R17 2.05264 0.00002 0.00000 0.00012 0.00012 2.05276 R18 2.04832 0.00002 0.00000 0.00019 0.00019 2.04850 R19 4.30680 -0.00054 0.00000 0.03233 0.03232 4.33912 A1 2.10395 0.00001 0.00000 0.00506 0.00498 2.10892 A2 2.09555 -0.00002 0.00000 0.00188 0.00180 2.09735 A3 1.99806 -0.00001 0.00000 0.00306 0.00292 2.00098 A4 2.12891 0.00006 0.00000 0.00348 0.00347 2.13238 A5 2.07211 -0.00007 0.00000 -0.00128 -0.00127 2.07084 A6 2.05894 0.00000 0.00000 -0.00213 -0.00214 2.05680 A7 2.12703 -0.00010 0.00000 0.00230 0.00219 2.12923 A8 2.06059 0.00004 0.00000 -0.00394 -0.00396 2.05663 A9 2.07280 0.00001 0.00000 -0.00206 -0.00208 2.07071 A10 1.78604 0.00006 0.00000 0.00498 0.00492 1.79096 A11 2.09240 0.00007 0.00000 0.00238 0.00242 2.09481 A12 2.10188 -0.00001 0.00000 0.00119 0.00117 2.10304 A13 1.62562 0.00009 0.00000 0.01511 0.01512 1.64073 A14 1.82869 -0.00019 0.00000 -0.00593 -0.00596 1.82274 A15 1.99488 -0.00002 0.00000 0.00266 0.00255 1.99743 A16 1.56495 -0.00024 0.00000 -0.01338 -0.01334 1.55161 A17 1.92747 0.00007 0.00000 -0.01624 -0.01634 1.91113 A18 1.90454 0.00008 0.00000 0.00420 0.00410 1.90864 A19 1.58102 0.00011 0.00000 0.00384 0.00382 1.58484 A20 1.70788 0.00007 0.00000 0.01358 0.01353 1.72141 A21 2.09366 -0.00008 0.00000 0.00032 0.00034 2.09400 A22 2.08827 0.00009 0.00000 0.00581 0.00580 2.09407 A23 1.31315 0.00009 0.00000 -0.00334 -0.00327 1.30988 A24 2.06718 -0.00001 0.00000 -0.01691 -0.01698 2.05020 A25 2.01098 -0.00010 0.00000 -0.00430 -0.00431 2.00667 A26 1.74065 -0.00016 0.00000 -0.00947 -0.00954 1.73110 A27 2.09654 -0.00005 0.00000 0.00004 0.00005 2.09659 A28 2.09792 -0.00011 0.00000 -0.00005 -0.00004 2.09788 A29 1.29597 0.00012 0.00000 0.00711 0.00717 1.30314 A30 2.01958 0.00033 0.00000 0.00221 0.00219 2.02176 A31 2.01048 0.00005 0.00000 0.00081 0.00080 2.01128 A32 1.20920 -0.00022 0.00000 0.01354 0.01355 1.22274 A33 1.78476 0.00007 0.00000 -0.00282 -0.00284 1.78192 A34 1.47154 0.00016 0.00000 -0.01250 -0.01248 1.45906 A35 1.83221 -0.00017 0.00000 -0.00747 -0.00743 1.82478 A36 1.49371 0.00004 0.00000 -0.01371 -0.01364 1.48006 A37 1.61244 -0.00001 0.00000 -0.01339 -0.01330 1.59914 A38 1.90417 -0.00015 0.00000 -0.00440 -0.00452 1.89966 A39 1.58901 0.00018 0.00000 0.00159 0.00161 1.59062 A40 1.57586 0.00027 0.00000 0.00128 0.00134 1.57720 D1 0.58290 0.00009 0.00000 -0.02406 -0.02405 0.55885 D2 -2.79332 0.00005 0.00000 -0.02402 -0.02404 -2.81736 D3 -3.01520 0.00003 0.00000 0.00186 0.00190 -3.01330 D4 -0.10824 0.00000 0.00000 0.00189 0.00192 -0.10632 D5 -1.76094 -0.00017 0.00000 0.01049 0.01057 -1.75037 D6 1.81320 -0.00012 0.00000 -0.01373 -0.01372 1.79948 D7 0.00487 0.00007 0.00000 0.00825 0.00825 0.01312 D8 2.91592 -0.00015 0.00000 -0.01050 -0.01051 2.90541 D9 -2.90379 0.00011 0.00000 0.00812 0.00813 -2.89565 D10 0.00726 -0.00011 0.00000 -0.01064 -0.01062 -0.00336 D11 1.02310 -0.00012 0.00000 -0.01253 -0.01250 1.01061 D12 3.03480 -0.00029 0.00000 -0.01512 -0.01513 3.01967 D13 -0.58469 -0.00021 0.00000 0.00045 0.00046 -0.58424 D14 1.43923 -0.00007 0.00000 -0.00853 -0.00862 1.43060 D15 -1.88639 0.00010 0.00000 0.00659 0.00664 -1.87975 D16 0.12531 -0.00007 0.00000 0.00400 0.00400 0.12931 D17 2.78900 0.00001 0.00000 0.01957 0.01959 2.80859 D18 -1.47027 0.00015 0.00000 0.01059 0.01051 -1.45975 D19 -0.90589 0.00001 0.00000 0.02466 0.02470 -0.88119 D20 -3.03777 0.00004 0.00000 0.02175 0.02176 -3.01601 D21 -3.10176 0.00000 0.00000 0.02228 0.02234 -3.07941 D22 1.04955 0.00002 0.00000 0.01937 0.01941 1.06896 D23 -0.40201 -0.00012 0.00000 -0.01838 -0.01830 -0.42031 D24 -1.75220 -0.00017 0.00000 -0.02135 -0.02128 -1.77347 D25 1.82380 0.00011 0.00000 -0.02367 -0.02363 1.80017 D26 0.03108 -0.00011 0.00000 -0.01438 -0.01441 0.01666 D27 -1.31911 -0.00016 0.00000 -0.01734 -0.01739 -1.33650 D28 2.25688 0.00012 0.00000 -0.01967 -0.01974 2.23714 D29 1.38275 0.00003 0.00000 -0.01063 -0.01062 1.37213 D30 0.03256 -0.00002 0.00000 -0.01360 -0.01359 0.01897 D31 -2.67463 0.00026 0.00000 -0.01592 -0.01594 -2.69058 D32 -2.22347 -0.00021 0.00000 -0.00733 -0.00728 -2.23075 D33 2.70952 -0.00026 0.00000 -0.01030 -0.01025 2.69927 D34 0.00233 0.00001 0.00000 -0.01262 -0.01260 -0.01027 D35 1.98358 -0.00007 0.00000 0.01047 0.01045 1.99403 D36 -2.22738 -0.00008 0.00000 0.01296 0.01293 -2.21445 D37 -0.29359 -0.00002 0.00000 0.01651 0.01652 -0.27707 D38 -0.99838 -0.00014 0.00000 -0.00873 -0.00868 -1.00706 D39 1.90859 -0.00017 0.00000 -0.00870 -0.00867 1.89992 D40 0.82448 0.00002 0.00000 0.01725 0.01726 0.84175 D41 2.96274 0.00001 0.00000 0.01689 0.01691 2.97965 D42 -1.30978 0.00006 0.00000 0.01776 0.01776 -1.29201 D43 -1.27111 -0.00001 0.00000 0.01452 0.01453 -1.25658 D44 0.86714 -0.00003 0.00000 0.01417 0.01417 0.88132 D45 2.87781 0.00003 0.00000 0.01503 0.01503 2.89284 D46 3.02492 -0.00004 0.00000 0.01453 0.01452 3.03945 D47 -1.12001 -0.00006 0.00000 0.01418 0.01417 -1.10584 D48 0.89066 0.00000 0.00000 0.01504 0.01502 0.90568 D49 1.23353 0.00013 0.00000 0.02628 0.02631 1.25984 D50 -0.96233 0.00011 0.00000 0.02390 0.02395 -0.93838 D51 1.19207 0.00001 0.00000 0.02321 0.02322 1.21529 D52 -0.93981 0.00003 0.00000 0.02031 0.02029 -0.91952 D53 -2.95170 0.00013 0.00000 0.02483 0.02483 -2.92686 D54 0.04370 -0.00007 0.00000 -0.02230 -0.02227 0.02143 D55 1.82846 0.00008 0.00000 -0.01455 -0.01459 1.81387 D56 -1.77776 -0.00016 0.00000 -0.01125 -0.01125 -1.78900 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.044722 0.001800 NO RMS Displacement 0.010857 0.001200 NO Predicted change in Energy=-2.908281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063122 0.001418 0.100848 2 6 0 -0.042623 -0.212676 1.461809 3 6 0 1.084741 -0.246541 2.305665 4 6 0 2.366411 -0.052062 1.824271 5 6 0 2.229200 1.993293 0.865569 6 6 0 1.137089 2.029111 0.014741 7 1 0 -1.024523 -0.138832 1.927324 8 1 0 0.917207 -0.193928 3.380446 9 1 0 0.930141 -0.344330 -0.450209 10 1 0 -0.831246 0.140195 -0.501542 11 1 0 3.201226 0.028442 2.516435 12 1 0 2.638301 -0.390743 0.830914 13 1 0 3.230908 1.886731 0.458838 14 1 0 2.177557 2.477879 1.834268 15 1 0 1.278340 1.933126 -1.058025 16 1 0 0.226049 2.532376 0.317778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381750 0.000000 3 C 2.442623 1.408613 0.000000 4 C 2.877184 2.441438 1.382837 0.000000 5 C 3.040437 3.222263 2.898365 2.263055 0.000000 6 C 2.296162 2.917419 3.229499 3.019422 1.384881 7 H 2.130412 1.089167 2.145632 3.393608 4.032368 8 H 3.394611 2.145412 1.089031 2.131196 3.581880 9 H 1.083941 2.149283 2.761939 2.705837 2.980488 10 H 1.087211 2.145039 3.420670 3.958709 3.830051 11 H 3.960238 3.419493 2.144656 1.087423 2.744237 12 H 2.705241 2.759908 2.146913 1.084153 2.419131 13 H 3.703705 4.016151 3.545088 2.524021 1.086372 14 H 3.688962 3.508135 2.973033 2.537000 1.084375 15 H 2.559539 3.563562 4.012835 3.665038 2.146618 16 H 2.545457 2.986017 3.522985 3.678314 2.145530 6 7 8 9 10 6 C 0.000000 7 H 3.609781 0.000000 8 H 4.039581 2.425884 0.000000 9 H 2.427391 3.084738 3.833629 0.000000 10 H 2.776489 2.452469 4.270663 1.827535 0.000000 11 H 3.810749 4.269893 2.452081 3.754699 5.038006 12 H 2.962341 3.831690 3.082372 2.135706 3.754342 13 H 2.145127 4.936400 4.268272 3.331296 4.524800 14 H 2.143512 4.136321 3.334321 3.839238 4.469191 15 H 1.086274 4.302150 4.935058 2.382748 2.823938 16 H 1.084021 3.360048 4.158169 3.059573 2.740746 11 12 13 14 15 11 H 0.000000 12 H 1.825811 0.000000 13 H 2.772693 2.382544 0.000000 14 H 2.740984 3.073760 1.830522 0.000000 15 H 4.483534 3.289065 2.472963 3.077451 0.000000 16 H 4.467153 3.824512 3.076675 2.472063 1.832826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.492427 -1.434739 0.484697 2 6 0 -1.342840 -0.672591 -0.293225 3 6 0 -1.307534 0.735553 -0.284616 4 6 0 -0.407689 1.441185 0.492945 5 6 0 1.589423 0.661985 -0.232181 6 6 0 1.573260 -0.722759 -0.221265 7 1 0 -1.903114 -1.162601 -1.088377 8 1 0 -1.839629 1.262418 -1.075361 9 1 0 -0.151669 -1.076959 1.449480 10 1 0 -0.464288 -2.515083 0.365989 11 1 0 -0.330461 2.521082 0.391226 12 1 0 -0.095526 1.057993 1.457884 13 1 0 2.104491 1.205049 0.555213 14 1 0 1.492719 1.197655 -1.170038 15 1 0 2.059743 -1.267354 0.582938 16 1 0 1.454574 -1.274008 -1.147084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3390629 3.4429105 2.2472990 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8021848013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543876447 A.U. after 12 cycles Convg = 0.5840D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068554 -0.000230855 0.000203769 2 6 0.000127891 -0.000085560 -0.000504092 3 6 0.000106380 0.001079762 -0.000131890 4 6 -0.000108274 -0.001560236 0.000178602 5 6 -0.000094822 0.001320236 -0.000485288 6 6 0.000251597 0.000656383 0.000550105 7 1 0.000009131 -0.000096087 -0.000043958 8 1 -0.000016711 -0.000191663 0.000051409 9 1 -0.000187599 -0.000189225 0.000066124 10 1 0.000023670 -0.000063453 0.000021715 11 1 -0.000068233 0.000175186 -0.000013181 12 1 0.000137590 0.000097401 0.000057611 13 1 -0.000044674 -0.000346269 -0.000099133 14 1 -0.000153218 -0.000229459 0.000084631 15 1 -0.000090693 -0.000393627 0.000039760 16 1 0.000039410 0.000057468 0.000023818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001560236 RMS 0.000393115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000520263 RMS 0.000112945 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 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01264 0.00149 0.01221 0.01757 0.01902 Eigenvalues --- 0.02061 0.02697 0.03564 0.04078 0.04638 Eigenvalues --- 0.04817 0.05222 0.05712 0.05787 0.06089 Eigenvalues --- 0.07000 0.07389 0.07695 0.08120 0.08880 Eigenvalues --- 0.09271 0.09987 0.10177 0.13003 0.15090 Eigenvalues --- 0.15657 0.16454 0.18443 0.31135 0.32768 Eigenvalues --- 0.34368 0.35453 0.36015 0.36016 0.36246 Eigenvalues --- 0.36247 0.37154 0.37212 0.37230 0.37230 Eigenvalues --- 0.38813 0.427721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R19 R8 D1 D2 A32 1 0.55200 0.32936 -0.25634 -0.24338 0.20587 D17 A34 R11 D31 D28 1 0.19700 -0.17952 0.17595 -0.16829 -0.15204 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04160 -0.06560 0.00043 -0.01264 2 R2 -0.00785 -0.00142 -0.00017 0.00149 3 R3 -0.00028 -0.00215 0.00017 0.01221 4 R4 -0.04505 0.05936 -0.00008 0.01757 5 R5 -0.00177 0.00043 0.00007 0.01902 6 R6 0.04812 -0.05476 -0.00007 0.02061 7 R7 -0.00186 0.00177 0.00016 0.02697 8 R8 0.04238 0.32936 0.00014 0.03564 9 R9 -0.00014 -0.00193 -0.00013 0.04078 10 R10 -0.00208 -0.00270 0.00013 0.04638 11 R11 0.29450 0.17595 -0.00006 0.04817 12 R12 0.02842 -0.07373 0.00045 0.05222 13 R13 0.31891 0.12488 0.00032 0.05712 14 R14 0.01066 0.00254 -0.00002 0.05787 15 R15 0.01039 0.00213 0.00017 0.06089 16 R16 0.24060 0.14851 0.00010 0.07000 17 R17 0.01060 -0.00051 -0.00006 0.07389 18 R18 0.00913 -0.00013 -0.00005 0.07695 19 R19 -0.01954 0.55200 -0.00026 0.08120 20 A1 -0.05601 0.04544 -0.00001 0.08880 21 A2 -0.00969 0.02331 0.00029 0.09271 22 A3 -0.00432 0.03023 -0.00006 0.09987 23 A4 -0.04072 0.03493 0.00000 0.10177 24 A5 0.00453 -0.01127 -0.00021 0.13003 25 A6 0.02053 -0.02047 0.00002 0.15090 26 A7 -0.03559 0.01561 -0.00001 0.15657 27 A8 0.01652 -0.02876 0.00009 0.16454 28 A9 0.00071 -0.00706 -0.00004 0.18443 29 A10 0.09166 0.00709 0.00003 0.31135 30 A11 -0.01600 0.02755 0.00006 0.32768 31 A12 -0.04988 0.01152 -0.00032 0.34368 32 A13 0.09235 0.02921 0.00013 0.35453 33 A14 -0.06405 -0.06480 0.00006 0.36015 34 A15 -0.01205 0.02320 -0.00001 0.36016 35 A16 -0.04218 -0.06354 -0.00004 0.36246 36 A17 0.12136 -0.10710 -0.00004 0.36247 37 A18 -0.04108 0.03210 -0.00019 0.37154 38 A19 0.07314 -0.04715 0.00005 0.37212 39 A20 -0.04751 0.04575 -0.00001 0.37230 40 A21 -0.00701 0.02275 0.00001 0.37230 41 A22 -0.01309 0.03299 -0.00062 0.38813 42 A23 0.11050 -0.03673 -0.00005 0.42772 43 A24 0.11151 -0.08847 0.000001000.00000 44 A25 -0.05532 -0.02367 0.000001000.00000 45 A26 0.00660 -0.03763 0.000001000.00000 46 A27 -0.02554 0.02631 0.000001000.00000 47 A28 0.01639 0.01138 0.000001000.00000 48 A29 0.06792 0.00617 0.000001000.00000 49 A30 0.08338 -0.09357 0.000001000.00000 50 A31 -0.06358 0.02140 0.000001000.00000 51 A32 -0.11509 0.20587 0.000001000.00000 52 A33 0.11227 -0.03939 0.000001000.00000 53 A34 0.13544 -0.17952 0.000001000.00000 54 A35 -0.08237 -0.02387 0.000001000.00000 55 A36 0.14761 -0.08848 0.000001000.00000 56 A37 0.13763 -0.06721 0.000001000.00000 57 A38 -0.00940 -0.05816 0.000001000.00000 58 A39 0.06672 -0.01032 0.000001000.00000 59 A40 0.11332 -0.07111 0.000001000.00000 60 D1 0.24586 -0.25634 0.000001000.00000 61 D2 0.17071 -0.24338 0.000001000.00000 62 D3 0.05627 0.01752 0.000001000.00000 63 D4 -0.01888 0.03048 0.000001000.00000 64 D5 -0.21047 0.15138 0.000001000.00000 65 D6 -0.03033 -0.10640 0.000001000.00000 66 D7 0.00985 0.03962 0.000001000.00000 67 D8 -0.07418 -0.05464 0.000001000.00000 68 D9 0.08639 0.02566 0.000001000.00000 69 D10 0.00236 -0.06860 0.000001000.00000 70 D11 -0.03252 0.00121 0.000001000.00000 71 D12 -0.05377 -0.06127 0.000001000.00000 72 D13 -0.25001 0.09907 0.000001000.00000 73 D14 -0.05715 -0.00684 0.000001000.00000 74 D15 0.05005 0.09914 0.000001000.00000 75 D16 0.02879 0.03666 0.000001000.00000 76 D17 -0.16744 0.19700 0.000001000.00000 77 D18 0.02542 0.09109 0.000001000.00000 78 D19 -0.03931 0.02750 0.000001000.00000 79 D20 -0.05293 0.01513 0.000001000.00000 80 D21 -0.03556 0.02293 0.000001000.00000 81 D22 -0.04918 0.01056 0.000001000.00000 82 D23 0.06801 0.00691 0.000001000.00000 83 D24 -0.01329 0.01980 0.000001000.00000 84 D25 0.19469 -0.14183 0.000001000.00000 85 D26 0.02784 -0.00330 0.000001000.00000 86 D27 -0.05346 0.00960 0.000001000.00000 87 D28 0.15452 -0.15204 0.000001000.00000 88 D29 0.12876 -0.01955 0.000001000.00000 89 D30 0.04746 -0.00666 0.000001000.00000 90 D31 0.25544 -0.16829 0.000001000.00000 91 D32 -0.07078 0.05313 0.000001000.00000 92 D33 -0.15208 0.06603 0.000001000.00000 93 D34 0.05589 -0.09561 0.000001000.00000 94 D35 -0.02152 -0.03791 0.000001000.00000 95 D36 -0.04723 -0.00198 0.000001000.00000 96 D37 -0.09912 0.03455 0.000001000.00000 97 D38 0.03050 -0.02999 0.000001000.00000 98 D39 -0.04465 -0.01703 0.000001000.00000 99 D40 -0.04978 0.00368 0.000001000.00000 100 D41 -0.05189 0.01388 0.000001000.00000 101 D42 -0.11157 0.03334 0.000001000.00000 102 D43 -0.01667 -0.01020 0.000001000.00000 103 D44 -0.01878 0.00001 0.000001000.00000 104 D45 -0.07846 0.01947 0.000001000.00000 105 D46 -0.04458 0.00043 0.000001000.00000 106 D47 -0.04669 0.01063 0.000001000.00000 107 D48 -0.10637 0.03009 0.000001000.00000 108 D49 -0.00429 0.04254 0.000001000.00000 109 D50 -0.00053 0.03797 0.000001000.00000 110 D51 -0.05778 0.02126 0.000001000.00000 111 D52 -0.07141 0.00890 0.000001000.00000 112 D53 -0.02276 0.03630 0.000001000.00000 113 D54 0.05165 -0.01957 0.000001000.00000 114 D55 0.11239 -0.04603 0.000001000.00000 115 D56 -0.08715 0.02665 0.000001000.00000 RFO step: Lambda0=1.478425577D-05 Lambda=-3.55020040D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00977502 RMS(Int)= 0.00007268 Iteration 2 RMS(Cart)= 0.00007202 RMS(Int)= 0.00004034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61113 -0.00052 0.00000 0.00133 0.00132 2.61245 R2 2.04835 -0.00021 0.00000 -0.00047 -0.00038 2.04797 R3 2.05453 -0.00004 0.00000 -0.00002 -0.00002 2.05451 R4 2.66189 -0.00006 0.00000 -0.00316 -0.00315 2.65874 R5 2.05823 -0.00003 0.00000 -0.00018 -0.00018 2.05805 R6 2.61318 -0.00030 0.00000 0.00102 0.00104 2.61422 R7 2.05797 0.00005 0.00000 0.00015 0.00015 2.05812 R8 4.27655 0.00035 0.00000 0.00627 0.00623 4.28279 R9 2.05493 -0.00005 0.00000 -0.00011 -0.00011 2.05482 R10 2.04875 -0.00012 0.00000 -0.00022 -0.00019 2.04856 R11 4.79424 0.00016 0.00000 -0.00043 -0.00041 4.79383 R12 2.61705 -0.00036 0.00000 0.00233 0.00233 2.61937 R13 4.57150 0.00020 0.00000 0.00491 0.00491 4.57640 R14 2.05295 0.00003 0.00000 0.00002 0.00002 2.05297 R15 2.04917 -0.00010 0.00000 -0.00045 -0.00043 2.04875 R16 4.58710 0.00020 0.00000 0.00320 0.00317 4.59027 R17 2.05276 -0.00001 0.00000 -0.00002 -0.00002 2.05274 R18 2.04850 0.00000 0.00000 0.00015 0.00015 2.04866 R19 4.33912 0.00017 0.00000 -0.03545 -0.03547 4.30365 A1 2.10892 0.00002 0.00000 -0.00369 -0.00375 2.10517 A2 2.09735 -0.00002 0.00000 -0.00101 -0.00103 2.09631 A3 2.00098 -0.00001 0.00000 -0.00217 -0.00223 1.99874 A4 2.13238 0.00008 0.00000 -0.00279 -0.00280 2.12959 A5 2.07084 -0.00007 0.00000 0.00071 0.00071 2.07155 A6 2.05680 -0.00001 0.00000 0.00129 0.00128 2.05809 A7 2.12923 0.00001 0.00000 0.00006 0.00005 2.12928 A8 2.05663 -0.00001 0.00000 0.00160 0.00156 2.05819 A9 2.07071 0.00004 0.00000 0.00118 0.00115 2.07187 A10 1.79096 -0.00015 0.00000 -0.00372 -0.00373 1.78723 A11 2.09481 0.00007 0.00000 -0.00120 -0.00120 2.09361 A12 2.10304 0.00007 0.00000 0.00229 0.00230 2.10534 A13 1.64073 -0.00014 0.00000 0.00192 0.00193 1.64266 A14 1.82274 -0.00006 0.00000 0.00349 0.00350 1.82624 A15 1.99743 -0.00002 0.00000 -0.00061 -0.00062 1.99681 A16 1.55161 -0.00004 0.00000 -0.00168 -0.00164 1.54997 A17 1.91113 -0.00008 0.00000 -0.00183 -0.00188 1.90925 A18 1.90864 -0.00004 0.00000 -0.00439 -0.00446 1.90418 A19 1.58484 -0.00008 0.00000 0.00516 0.00517 1.59001 A20 1.72141 0.00003 0.00000 0.00383 0.00378 1.72519 A21 2.09400 0.00002 0.00000 -0.00123 -0.00123 2.09277 A22 2.09407 -0.00002 0.00000 -0.00074 -0.00073 2.09334 A23 1.30988 -0.00009 0.00000 -0.00186 -0.00180 1.30808 A24 2.05020 -0.00012 0.00000 -0.00546 -0.00548 2.04472 A25 2.00667 0.00008 0.00000 0.00344 0.00343 2.01010 A26 1.73110 0.00002 0.00000 -0.00520 -0.00524 1.72587 A27 2.09659 0.00001 0.00000 -0.00107 -0.00106 2.09553 A28 2.09788 0.00001 0.00000 -0.00203 -0.00206 2.09582 A29 1.30314 -0.00012 0.00000 0.00305 0.00312 1.30626 A30 2.02176 0.00000 0.00000 0.01223 0.01220 2.03396 A31 2.01128 0.00002 0.00000 -0.00098 -0.00100 2.01028 A32 1.22274 0.00000 0.00000 -0.01880 -0.01878 1.20396 A33 1.78192 -0.00008 0.00000 0.00045 0.00040 1.78232 A34 1.45906 0.00007 0.00000 0.01825 0.01828 1.47734 A35 1.82478 0.00004 0.00000 -0.00151 -0.00149 1.82330 A36 1.48006 -0.00004 0.00000 -0.00032 -0.00032 1.47975 A37 1.59914 -0.00006 0.00000 -0.00322 -0.00320 1.59594 A38 1.89966 0.00001 0.00000 0.00456 0.00447 1.90412 A39 1.59062 -0.00016 0.00000 -0.00423 -0.00426 1.58636 A40 1.57720 0.00006 0.00000 0.00935 0.00946 1.58666 D1 0.55885 0.00001 0.00000 0.01873 0.01876 0.57761 D2 -2.81736 0.00004 0.00000 0.01497 0.01495 -2.80241 D3 -3.01330 -0.00001 0.00000 -0.00027 -0.00021 -3.01351 D4 -0.10632 0.00002 0.00000 -0.00403 -0.00401 -0.11033 D5 -1.75037 0.00005 0.00000 -0.01125 -0.01115 -1.76152 D6 1.79948 0.00008 0.00000 0.00647 0.00651 1.80600 D7 0.01312 -0.00015 0.00000 -0.01183 -0.01187 0.00125 D8 2.90541 0.00005 0.00000 0.00142 0.00137 2.90678 D9 -2.89565 -0.00017 0.00000 -0.00803 -0.00802 -2.90367 D10 -0.00336 0.00004 0.00000 0.00522 0.00522 0.00186 D11 1.01061 0.00015 0.00000 0.00277 0.00274 1.01335 D12 3.01967 -0.00001 0.00000 0.00381 0.00378 3.02345 D13 -0.58424 0.00027 0.00000 0.00482 0.00480 -0.57944 D14 1.43060 0.00011 0.00000 0.00473 0.00466 1.43527 D15 -1.87975 -0.00004 0.00000 -0.01064 -0.01065 -1.89040 D16 0.12931 -0.00020 0.00000 -0.00960 -0.00961 0.11970 D17 2.80859 0.00008 0.00000 -0.00859 -0.00859 2.80000 D18 -1.45975 -0.00009 0.00000 -0.00868 -0.00873 -1.46848 D19 -0.88119 0.00003 0.00000 0.01669 0.01666 -0.86454 D20 -3.01601 0.00005 0.00000 0.01688 0.01688 -2.99913 D21 -3.07941 0.00006 0.00000 0.01821 0.01820 -3.06122 D22 1.06896 0.00008 0.00000 0.01841 0.01842 1.08738 D23 -0.42031 0.00001 0.00000 -0.01799 -0.01788 -0.43819 D24 -1.77347 0.00013 0.00000 -0.01858 -0.01853 -1.79201 D25 1.80017 0.00003 0.00000 -0.00754 -0.00753 1.79264 D26 0.01666 -0.00002 0.00000 -0.01501 -0.01498 0.00168 D27 -1.33650 0.00010 0.00000 -0.01560 -0.01563 -1.35213 D28 2.23714 0.00000 0.00000 -0.00456 -0.00463 2.23251 D29 1.37213 -0.00011 0.00000 -0.01506 -0.01500 1.35713 D30 0.01897 0.00002 0.00000 -0.01565 -0.01565 0.00332 D31 -2.69058 -0.00009 0.00000 -0.00462 -0.00465 -2.69522 D32 -2.23075 0.00012 0.00000 -0.01058 -0.01048 -2.24123 D33 2.69927 0.00024 0.00000 -0.01116 -0.01113 2.68814 D34 -0.01027 0.00014 0.00000 -0.00013 -0.00013 -0.01040 D35 1.99403 0.00003 0.00000 0.02155 0.02150 2.01553 D36 -2.21445 0.00004 0.00000 0.02171 0.02167 -2.19278 D37 -0.27707 0.00001 0.00000 0.02056 0.02061 -0.25646 D38 -1.00706 -0.00002 0.00000 -0.00236 -0.00231 -1.00937 D39 1.89992 0.00000 0.00000 -0.00612 -0.00611 1.89381 D40 0.84175 0.00008 0.00000 0.02205 0.02212 0.86387 D41 2.97965 0.00003 0.00000 0.02023 0.02026 2.99991 D42 -1.29201 0.00005 0.00000 0.01941 0.01941 -1.27261 D43 -1.25658 0.00004 0.00000 0.02249 0.02251 -1.23408 D44 0.88132 -0.00001 0.00000 0.02067 0.02065 0.90197 D45 2.89284 0.00001 0.00000 0.01985 0.01979 2.91263 D46 3.03945 0.00004 0.00000 0.02044 0.02048 3.05992 D47 -1.10584 -0.00001 0.00000 0.01862 0.01862 -1.08722 D48 0.90568 0.00001 0.00000 0.01780 0.01776 0.92345 D49 1.25984 -0.00002 0.00000 0.01334 0.01335 1.27318 D50 -0.93838 0.00000 0.00000 0.01487 0.01489 -0.92350 D51 1.21529 0.00009 0.00000 0.01887 0.01886 1.23415 D52 -0.91952 0.00011 0.00000 0.01907 0.01908 -0.90044 D53 -2.92686 0.00004 0.00000 0.01553 0.01555 -2.91131 D54 0.02143 -0.00006 0.00000 -0.02132 -0.02138 0.00006 D55 1.81387 -0.00018 0.00000 -0.01839 -0.01849 1.79538 D56 -1.78900 0.00005 0.00000 -0.01391 -0.01397 -1.80298 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.043057 0.001800 NO RMS Displacement 0.009781 0.001200 NO Predicted change in Energy=-1.051334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073865 0.007539 0.097610 2 6 0 -0.041101 -0.209764 1.458023 3 6 0 1.081173 -0.240121 2.306002 4 6 0 2.365981 -0.052824 1.828568 5 6 0 2.231883 1.991490 0.859466 6 6 0 1.127097 2.025375 0.023039 7 1 0 -1.025754 -0.137352 1.917692 8 1 0 0.910050 -0.191499 3.380486 9 1 0 0.939605 -0.350336 -0.447288 10 1 0 -0.817228 0.143648 -0.510194 11 1 0 3.197571 0.027083 2.524580 12 1 0 2.642351 -0.395099 0.837793 13 1 0 3.227040 1.880183 0.438152 14 1 0 2.192768 2.478041 1.827515 15 1 0 1.255555 1.937679 -1.052029 16 1 0 0.221042 2.529418 0.339716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382448 0.000000 3 C 2.439878 1.406944 0.000000 4 C 2.872917 2.440488 1.383385 0.000000 5 C 3.028782 3.220287 2.897704 2.266353 0.000000 6 C 2.277393 2.901674 3.216598 3.018886 1.386113 7 H 2.131397 1.089073 2.144875 3.393958 4.032865 8 H 3.393538 2.144968 1.089111 2.132467 3.587231 9 H 1.083741 2.147500 2.759130 2.702329 2.976867 10 H 1.087197 2.145029 3.417918 3.954899 3.819367 11 H 3.955768 3.417987 2.144368 1.087364 2.750282 12 H 2.703166 2.760426 2.148705 1.084051 2.421727 13 H 3.683107 4.011080 3.548140 2.532033 1.086385 14 H 3.685878 3.514398 2.975399 2.536785 1.084150 15 H 2.538405 3.548688 4.006194 3.673279 2.147073 16 H 2.537745 2.970261 3.503777 3.672249 2.145457 6 7 8 9 10 6 C 0.000000 7 H 3.591916 0.000000 8 H 4.029155 2.426940 0.000000 9 H 2.429067 3.082390 3.831183 0.000000 10 H 2.757831 2.452972 4.270036 1.826045 0.000000 11 H 3.812839 4.269874 2.452163 3.751381 5.034089 12 H 2.969598 3.832441 3.083441 2.133725 3.751800 13 H 2.145498 4.934140 4.279911 3.315356 4.502335 14 H 2.143990 4.148167 3.344179 3.839904 4.469267 15 H 1.086261 4.281280 4.929499 2.387582 2.794381 16 H 1.084103 3.340085 4.138165 3.070618 2.737198 11 12 13 14 15 11 H 0.000000 12 H 1.825310 0.000000 13 H 2.790704 2.382957 0.000000 14 H 2.739110 3.071907 1.832343 0.000000 15 H 4.495991 3.307035 2.471983 3.076058 0.000000 16 H 4.460385 3.829310 3.076885 2.470605 1.832301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.468714 -1.432731 0.489704 2 6 0 -1.332577 -0.686868 -0.290419 3 6 0 -1.311995 0.719925 -0.290009 4 6 0 -0.424945 1.439853 0.490120 5 6 0 1.584669 0.675418 -0.226430 6 6 0 1.568334 -0.710597 -0.228263 7 1 0 -1.887836 -1.188510 -1.081698 8 1 0 -1.853789 1.238191 -1.079961 9 1 0 -0.144023 -1.067844 1.457137 10 1 0 -0.428483 -2.513466 0.378388 11 1 0 -0.361680 2.520177 0.384015 12 1 0 -0.111067 1.065626 1.457902 13 1 0 2.095387 1.210050 0.569540 14 1 0 1.489384 1.218896 -1.159668 15 1 0 2.062756 -1.261716 0.566582 16 1 0 1.450728 -1.251406 -1.160451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3426852 3.4581007 2.2562472 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0066421323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543889028 A.U. after 11 cycles Convg = 0.8925D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119633 0.000271967 -0.000399252 2 6 -0.000156361 0.000042055 0.000387656 3 6 0.000092633 -0.000233310 0.000039378 4 6 0.000085303 -0.000230488 0.000141114 5 6 -0.000137644 0.000131048 -0.000098117 6 6 -0.000304982 -0.000190286 0.000014110 7 1 -0.000029548 0.000037802 0.000015607 8 1 0.000052736 0.000040408 -0.000032479 9 1 0.000163119 0.000041008 -0.000191202 10 1 -0.000073723 -0.000058965 0.000008370 11 1 0.000000033 0.000221544 -0.000017448 12 1 -0.000020659 -0.000009961 -0.000009453 13 1 -0.000002494 -0.000081863 0.000091361 14 1 0.000097828 -0.000077621 0.000097418 15 1 0.000015062 -0.000126496 0.000009717 16 1 0.000099065 0.000223158 -0.000056779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399252 RMS 0.000144003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000486478 RMS 0.000069615 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 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01292 0.00131 0.01261 0.01759 0.01898 Eigenvalues --- 0.02058 0.02686 0.03560 0.04084 0.04648 Eigenvalues --- 0.04859 0.05214 0.05718 0.05791 0.06106 Eigenvalues --- 0.06995 0.07330 0.07674 0.08118 0.08888 Eigenvalues --- 0.09215 0.10013 0.10168 0.13006 0.15113 Eigenvalues --- 0.15667 0.16444 0.18427 0.31126 0.32773 Eigenvalues --- 0.34318 0.35447 0.36015 0.36016 0.36246 Eigenvalues --- 0.36247 0.37129 0.37212 0.37230 0.37230 Eigenvalues --- 0.38824 0.427651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R19 R8 D1 D2 A32 1 0.55888 0.32394 -0.25659 -0.24292 0.20817 D17 A34 R11 D31 D5 1 0.19688 -0.18296 0.17686 -0.16650 0.15147 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04246 -0.06659 -0.00007 -0.01292 2 R2 -0.00715 -0.00196 -0.00003 0.00131 3 R3 -0.00028 -0.00225 -0.00006 0.01261 4 R4 -0.04629 0.05944 0.00005 0.01759 5 R5 -0.00183 0.00038 -0.00002 0.01898 6 R6 0.04821 -0.05473 0.00002 0.02058 7 R7 -0.00181 0.00181 -0.00013 0.02686 8 R8 0.04522 0.32394 -0.00006 0.03560 9 R9 -0.00017 -0.00192 0.00001 0.04084 10 R10 -0.00238 -0.00264 0.00004 0.04648 11 R11 0.29584 0.17686 -0.00003 0.04859 12 R12 0.02919 -0.07422 0.00001 0.05214 13 R13 0.32163 0.12410 0.00002 0.05718 14 R14 0.01071 0.00254 -0.00010 0.05791 15 R15 0.01003 0.00215 0.00002 0.06106 16 R16 0.24239 0.15024 0.00011 0.06995 17 R17 0.01063 -0.00055 -0.00008 0.07330 18 R18 0.00922 -0.00022 0.00000 0.07674 19 R19 -0.03152 0.55888 0.00006 0.08118 20 A1 -0.06008 0.04682 0.00012 0.08888 21 A2 -0.01078 0.02479 0.00024 0.09215 22 A3 -0.00517 0.03204 -0.00008 0.10013 23 A4 -0.04160 0.03517 -0.00017 0.10168 24 A5 0.00447 -0.01125 -0.00005 0.13006 25 A6 0.02085 -0.02052 -0.00011 0.15113 26 A7 -0.03596 0.01544 0.00004 0.15667 27 A8 0.01773 -0.02818 0.00013 0.16444 28 A9 0.00178 -0.00619 -0.00013 0.18427 29 A10 0.09104 0.00649 -0.00009 0.31126 30 A11 -0.01626 0.02740 -0.00020 0.32773 31 A12 -0.04923 0.01085 0.00012 0.34318 32 A13 0.09336 0.02574 -0.00020 0.35447 33 A14 -0.06335 -0.06384 -0.00005 0.36015 34 A15 -0.01243 0.02280 0.00001 0.36016 35 A16 -0.04293 -0.05983 0.00005 0.36246 36 A17 0.12113 -0.10462 0.00001 0.36247 37 A18 -0.04233 0.03182 0.00034 0.37129 38 A19 0.07470 -0.04914 -0.00006 0.37212 39 A20 -0.04656 0.04214 0.00000 0.37230 40 A21 -0.00695 0.02310 0.00000 0.37230 41 A22 -0.01313 0.03190 0.00029 0.38824 42 A23 0.11008 -0.03590 0.00013 0.42765 43 A24 0.11012 -0.08433 0.000001000.00000 44 A25 -0.05448 -0.02348 0.000001000.00000 45 A26 0.00561 -0.03539 0.000001000.00000 46 A27 -0.02618 0.02723 0.000001000.00000 47 A28 0.01470 0.01279 0.000001000.00000 48 A29 0.06924 0.00442 0.000001000.00000 49 A30 0.08720 -0.09778 0.000001000.00000 50 A31 -0.06479 0.02212 0.000001000.00000 51 A32 -0.12163 0.20817 0.000001000.00000 52 A33 0.11327 -0.03905 0.000001000.00000 53 A34 0.14291 -0.18296 0.000001000.00000 54 A35 -0.08340 -0.02220 0.000001000.00000 55 A36 0.14771 -0.08638 0.000001000.00000 56 A37 0.13687 -0.06394 0.000001000.00000 57 A38 -0.00788 -0.05837 0.000001000.00000 58 A39 0.06550 -0.00917 0.000001000.00000 59 A40 0.11664 -0.07560 0.000001000.00000 60 D1 0.25244 -0.25659 0.000001000.00000 61 D2 0.17576 -0.24292 0.000001000.00000 62 D3 0.05637 0.01701 0.000001000.00000 63 D4 -0.02031 0.03068 0.000001000.00000 64 D5 -0.21405 0.15147 0.000001000.00000 65 D6 -0.02791 -0.10570 0.000001000.00000 66 D7 0.00543 0.04018 0.000001000.00000 67 D8 -0.07413 -0.05309 0.000001000.00000 68 D9 0.08360 0.02548 0.000001000.00000 69 D10 0.00404 -0.06779 0.000001000.00000 70 D11 -0.03132 0.00410 0.000001000.00000 71 D12 -0.05233 -0.05768 0.000001000.00000 72 D13 -0.24928 0.10008 0.000001000.00000 73 D14 -0.05526 -0.00557 0.000001000.00000 74 D15 0.04681 0.10090 0.000001000.00000 75 D16 0.02581 0.03912 0.000001000.00000 76 D17 -0.17114 0.19688 0.000001000.00000 77 D18 0.02288 0.09123 0.000001000.00000 78 D19 -0.03277 0.01996 0.000001000.00000 79 D20 -0.04651 0.00792 0.000001000.00000 80 D21 -0.02904 0.01521 0.000001000.00000 81 D22 -0.04277 0.00317 0.000001000.00000 82 D23 0.06251 0.01398 0.000001000.00000 83 D24 -0.01981 0.02774 0.000001000.00000 84 D25 0.19234 -0.13751 0.000001000.00000 85 D26 0.02336 0.00226 0.000001000.00000 86 D27 -0.05896 0.01602 0.000001000.00000 87 D28 0.15319 -0.14922 0.000001000.00000 88 D29 0.12434 -0.01502 0.000001000.00000 89 D30 0.04202 -0.00126 0.000001000.00000 90 D31 0.25417 -0.16650 0.000001000.00000 91 D32 -0.07422 0.05705 0.000001000.00000 92 D33 -0.15654 0.07081 0.000001000.00000 93 D34 0.05561 -0.09443 0.000001000.00000 94 D35 -0.01416 -0.04294 0.000001000.00000 95 D36 -0.04053 -0.00669 0.000001000.00000 96 D37 -0.09201 0.02971 0.000001000.00000 97 D38 0.02936 -0.02731 0.000001000.00000 98 D39 -0.04732 -0.01364 0.000001000.00000 99 D40 -0.04084 -0.00476 0.000001000.00000 100 D41 -0.04362 0.00704 0.000001000.00000 101 D42 -0.10393 0.02707 0.000001000.00000 102 D43 -0.00897 -0.01652 0.000001000.00000 103 D44 -0.01174 -0.00473 0.000001000.00000 104 D45 -0.07205 0.01530 0.000001000.00000 105 D46 -0.03701 -0.00531 0.000001000.00000 106 D47 -0.03978 0.00648 0.000001000.00000 107 D48 -0.10009 0.02651 0.000001000.00000 108 D49 0.00074 0.03535 0.000001000.00000 109 D50 0.00447 0.03060 0.000001000.00000 110 D51 -0.05141 0.01383 0.000001000.00000 111 D52 -0.06514 0.00179 0.000001000.00000 112 D53 -0.01789 0.02922 0.000001000.00000 113 D54 0.04429 -0.00973 0.000001000.00000 114 D55 0.10611 -0.03872 0.000001000.00000 115 D56 -0.09244 0.03335 0.000001000.00000 RFO step: Lambda0=3.729021326D-07 Lambda=-4.90491052D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222742 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61245 0.00049 0.00000 0.00113 0.00113 2.61358 R2 2.04797 0.00013 0.00000 0.00043 0.00043 2.04841 R3 2.05451 0.00005 0.00000 0.00014 0.00014 2.05464 R4 2.65874 0.00017 0.00000 0.00074 0.00074 2.65948 R5 2.05805 0.00004 0.00000 0.00011 0.00011 2.05815 R6 2.61422 -0.00002 0.00000 -0.00047 -0.00046 2.61376 R7 2.05812 -0.00004 0.00000 -0.00009 -0.00009 2.05803 R8 4.28279 0.00006 0.00000 0.00511 0.00511 4.28790 R9 2.05482 0.00001 0.00000 0.00000 0.00000 2.05482 R10 2.04856 0.00001 0.00000 -0.00010 -0.00010 2.04846 R11 4.79383 -0.00005 0.00000 -0.00086 -0.00086 4.79297 R12 2.61937 0.00010 0.00000 -0.00016 -0.00016 2.61921 R13 4.57640 0.00002 0.00000 0.00027 0.00027 4.57667 R14 2.05297 -0.00003 0.00000 -0.00006 -0.00006 2.05291 R15 2.04875 0.00006 0.00000 0.00002 0.00002 2.04877 R16 4.59027 -0.00005 0.00000 -0.00181 -0.00181 4.58846 R17 2.05274 0.00000 0.00000 0.00002 0.00002 2.05276 R18 2.04866 0.00000 0.00000 0.00004 0.00004 2.04870 R19 4.30365 -0.00011 0.00000 -0.00161 -0.00161 4.30204 A1 2.10517 0.00001 0.00000 0.00059 0.00059 2.10577 A2 2.09631 -0.00001 0.00000 -0.00023 -0.00023 2.09609 A3 1.99874 0.00000 0.00000 -0.00009 -0.00009 1.99865 A4 2.12959 -0.00003 0.00000 0.00028 0.00028 2.12987 A5 2.07155 0.00000 0.00000 -0.00013 -0.00013 2.07142 A6 2.05809 0.00002 0.00000 -0.00014 -0.00014 2.05795 A7 2.12928 0.00001 0.00000 0.00040 0.00040 2.12968 A8 2.05819 0.00003 0.00000 -0.00014 -0.00014 2.05804 A9 2.07187 -0.00005 0.00000 -0.00071 -0.00071 2.07116 A10 1.78723 -0.00002 0.00000 0.00014 0.00014 1.78737 A11 2.09361 0.00004 0.00000 0.00052 0.00052 2.09413 A12 2.10534 -0.00001 0.00000 0.00011 0.00011 2.10545 A13 1.64266 -0.00002 0.00000 0.00225 0.00225 1.64491 A14 1.82624 -0.00007 0.00000 -0.00128 -0.00128 1.82496 A15 1.99681 0.00002 0.00000 0.00080 0.00080 1.99761 A16 1.54997 -0.00009 0.00000 -0.00304 -0.00303 1.54693 A17 1.90925 0.00000 0.00000 -0.00263 -0.00263 1.90662 A18 1.90418 0.00011 0.00000 0.00073 0.00072 1.90490 A19 1.59001 -0.00008 0.00000 -0.00007 -0.00007 1.58994 A20 1.72519 0.00008 0.00000 0.00270 0.00270 1.72789 A21 2.09277 0.00000 0.00000 0.00013 0.00013 2.09290 A22 2.09334 0.00005 0.00000 0.00115 0.00115 2.09449 A23 1.30808 -0.00006 0.00000 -0.00165 -0.00164 1.30644 A24 2.04472 -0.00007 0.00000 -0.00371 -0.00371 2.04101 A25 2.01010 -0.00004 0.00000 -0.00034 -0.00034 2.00976 A26 1.72587 -0.00004 0.00000 -0.00193 -0.00193 1.72394 A27 2.09553 0.00003 0.00000 -0.00016 -0.00016 2.09538 A28 2.09582 -0.00005 0.00000 -0.00014 -0.00014 2.09568 A29 1.30626 -0.00007 0.00000 -0.00001 -0.00001 1.30625 A30 2.03396 0.00014 0.00000 0.00288 0.00288 2.03684 A31 2.01028 0.00001 0.00000 -0.00007 -0.00007 2.01020 A32 1.20396 -0.00004 0.00000 -0.00001 -0.00001 1.20395 A33 1.78232 -0.00002 0.00000 -0.00039 -0.00040 1.78193 A34 1.47734 0.00000 0.00000 -0.00027 -0.00027 1.47707 A35 1.82330 0.00003 0.00000 0.00013 0.00013 1.82343 A36 1.47975 -0.00002 0.00000 -0.00224 -0.00223 1.47751 A37 1.59594 -0.00007 0.00000 -0.00300 -0.00300 1.59294 A38 1.90412 -0.00004 0.00000 -0.00032 -0.00032 1.90380 A39 1.58636 -0.00004 0.00000 -0.00103 -0.00103 1.58533 A40 1.58666 0.00011 0.00000 0.00227 0.00227 1.58894 D1 0.57761 -0.00003 0.00000 -0.00255 -0.00255 0.57506 D2 -2.80241 -0.00003 0.00000 -0.00247 -0.00247 -2.80487 D3 -3.01351 -0.00004 0.00000 -0.00188 -0.00188 -3.01539 D4 -0.11033 -0.00005 0.00000 -0.00180 -0.00180 -0.11213 D5 -1.76152 0.00002 0.00000 0.00061 0.00061 -1.76091 D6 1.80600 0.00003 0.00000 0.00002 0.00002 1.80601 D7 0.00125 0.00000 0.00000 0.00105 0.00105 0.00231 D8 2.90678 -0.00007 0.00000 -0.00120 -0.00120 2.90558 D9 -2.90367 0.00001 0.00000 0.00097 0.00097 -2.90270 D10 0.00186 -0.00006 0.00000 -0.00128 -0.00129 0.00057 D11 1.01335 -0.00007 0.00000 -0.00290 -0.00290 1.01045 D12 3.02345 -0.00016 0.00000 -0.00414 -0.00414 3.01931 D13 -0.57944 -0.00003 0.00000 -0.00036 -0.00036 -0.57980 D14 1.43527 -0.00005 0.00000 -0.00197 -0.00197 1.43329 D15 -1.89040 -0.00001 0.00000 -0.00071 -0.00070 -1.89110 D16 0.11970 -0.00010 0.00000 -0.00194 -0.00195 0.11776 D17 2.80000 0.00003 0.00000 0.00183 0.00183 2.80183 D18 -1.46848 0.00001 0.00000 0.00023 0.00022 -1.46826 D19 -0.86454 -0.00003 0.00000 0.00525 0.00525 -0.85929 D20 -2.99913 -0.00003 0.00000 0.00496 0.00496 -2.99417 D21 -3.06122 -0.00003 0.00000 0.00517 0.00518 -3.05604 D22 1.08738 -0.00002 0.00000 0.00489 0.00489 1.09226 D23 -0.43819 -0.00006 0.00000 -0.00464 -0.00464 -0.44283 D24 -1.79201 0.00004 0.00000 -0.00355 -0.00354 -1.79555 D25 1.79264 0.00006 0.00000 -0.00257 -0.00256 1.79007 D26 0.00168 -0.00006 0.00000 -0.00378 -0.00378 -0.00210 D27 -1.35213 0.00003 0.00000 -0.00269 -0.00269 -1.35482 D28 2.23251 0.00006 0.00000 -0.00170 -0.00171 2.23080 D29 1.35713 -0.00009 0.00000 -0.00418 -0.00418 1.35296 D30 0.00332 0.00001 0.00000 -0.00308 -0.00308 0.00023 D31 -2.69522 0.00004 0.00000 -0.00210 -0.00211 -2.69733 D32 -2.24123 -0.00007 0.00000 -0.00193 -0.00193 -2.24315 D33 2.68814 0.00003 0.00000 -0.00084 -0.00084 2.68731 D34 -0.01040 0.00005 0.00000 0.00014 0.00014 -0.01025 D35 2.01553 -0.00004 0.00000 0.00318 0.00318 2.01871 D36 -2.19278 -0.00001 0.00000 0.00344 0.00344 -2.18934 D37 -0.25646 -0.00004 0.00000 0.00307 0.00308 -0.25339 D38 -1.00937 -0.00002 0.00000 -0.00212 -0.00212 -1.01149 D39 1.89381 -0.00003 0.00000 -0.00204 -0.00204 1.89176 D40 0.86387 -0.00003 0.00000 0.00433 0.00433 0.86820 D41 2.99991 -0.00002 0.00000 0.00365 0.00365 3.00356 D42 -1.27261 -0.00001 0.00000 0.00361 0.00361 -1.26900 D43 -1.23408 -0.00003 0.00000 0.00378 0.00378 -1.23029 D44 0.90197 -0.00003 0.00000 0.00310 0.00310 0.90507 D45 2.91263 -0.00002 0.00000 0.00306 0.00306 2.91569 D46 3.05992 -0.00003 0.00000 0.00394 0.00394 3.06387 D47 -1.08722 -0.00003 0.00000 0.00326 0.00326 -1.08396 D48 0.92345 -0.00002 0.00000 0.00322 0.00322 0.92666 D49 1.27318 0.00002 0.00000 0.00540 0.00540 1.27859 D50 -0.92350 0.00003 0.00000 0.00533 0.00533 -0.91816 D51 1.23415 -0.00005 0.00000 0.00491 0.00491 1.23907 D52 -0.90044 -0.00004 0.00000 0.00462 0.00463 -0.89581 D53 -2.91131 0.00001 0.00000 0.00507 0.00507 -2.90624 D54 0.00006 -0.00002 0.00000 -0.00513 -0.00513 -0.00507 D55 1.79538 -0.00005 0.00000 -0.00467 -0.00467 1.79071 D56 -1.80298 -0.00003 0.00000 -0.00242 -0.00242 -1.80540 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.008932 0.001800 NO RMS Displacement 0.002227 0.001200 NO Predicted change in Energy=-2.266843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074962 0.007642 0.096511 2 6 0 -0.040995 -0.209934 1.457404 3 6 0 1.080850 -0.241403 2.306565 4 6 0 2.366079 -0.053929 1.831049 5 6 0 2.232189 1.991147 0.857213 6 6 0 1.125227 2.026134 0.023855 7 1 0 -1.025969 -0.136891 1.916416 8 1 0 0.908777 -0.191717 3.380799 9 1 0 0.941790 -0.348571 -0.448202 10 1 0 -0.815954 0.142799 -0.511894 11 1 0 3.196656 0.028943 2.527920 12 1 0 2.643809 -0.395429 0.840443 13 1 0 3.225992 1.877480 0.433426 14 1 0 2.197130 2.476762 1.825899 15 1 0 1.250963 1.939807 -1.051657 16 1 0 0.220396 2.530620 0.343384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383046 0.000000 3 C 2.440937 1.407338 0.000000 4 C 2.874305 2.440891 1.383140 0.000000 5 C 3.027637 3.220614 2.900084 2.269057 0.000000 6 C 2.276543 2.900886 3.217835 3.021974 1.386028 7 H 2.131899 1.089129 2.145187 3.394136 4.033120 8 H 3.394339 2.145191 1.089062 2.131769 3.589541 9 H 1.083970 2.148586 2.760356 2.703775 2.973806 10 H 1.087270 2.145488 3.418945 3.956440 3.818641 11 H 3.956915 3.418399 2.144463 1.087362 2.751674 12 H 2.704603 2.761019 2.148507 1.084001 2.421871 13 H 3.679510 4.009867 3.549641 2.534392 1.086352 14 H 3.686588 3.516152 2.977507 2.536329 1.084160 15 H 2.536637 3.547665 4.008025 3.678105 2.146910 16 H 2.539196 2.969849 3.504079 3.673825 2.145311 6 7 8 9 10 6 C 0.000000 7 H 3.590002 0.000000 8 H 4.029241 2.427069 0.000000 9 H 2.428109 3.083554 3.832354 0.000000 10 H 2.757202 2.453370 4.270791 1.826244 0.000000 11 H 3.814438 4.269895 2.451629 3.752898 5.035323 12 H 2.972688 3.832993 3.083058 2.135339 3.753461 13 H 2.145474 4.933166 4.282298 3.309102 4.498898 14 H 2.144622 4.150632 3.346394 3.837958 4.471167 15 H 1.086272 4.278616 4.930228 2.386717 2.791546 16 H 1.084123 3.338184 4.136529 3.071931 2.739929 11 12 13 14 15 11 H 0.000000 12 H 1.825736 0.000000 13 H 2.793718 2.381327 0.000000 14 H 2.735636 3.069223 1.832123 0.000000 15 H 4.500055 3.312610 2.471860 3.076341 0.000000 16 H 4.459676 3.831679 3.077061 2.471482 1.832285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.460659 -1.434644 0.490871 2 6 0 -1.328851 -0.693511 -0.290012 3 6 0 -1.316611 0.713774 -0.290037 4 6 0 -0.433697 1.439534 0.488944 5 6 0 1.582562 0.681902 -0.224718 6 6 0 1.571394 -0.704071 -0.230009 7 1 0 -1.880955 -1.198578 -1.081397 8 1 0 -1.860235 1.228402 -1.081040 9 1 0 -0.136155 -1.067157 1.457640 10 1 0 -0.415632 -2.515386 0.380750 11 1 0 -0.374082 2.519766 0.379854 12 1 0 -0.117047 1.068096 1.456841 13 1 0 2.089447 1.216565 0.573633 14 1 0 1.485319 1.228433 -1.155981 15 1 0 2.068591 -1.255185 0.563121 16 1 0 1.455922 -1.242863 -1.163654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403549 3.4567887 2.2549745 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9659293910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=19757727. SCF Done: E(RB3LYP) = -234.543892242 A.U. after 9 cycles Convg = 0.6562D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100375 0.000114644 0.000177258 2 6 0.000046992 -0.000034176 -0.000129227 3 6 -0.000063400 0.000051335 -0.000060890 4 6 0.000078911 -0.000272860 0.000024078 5 6 -0.000160773 0.000260001 -0.000130802 6 6 -0.000106227 -0.000075457 0.000098991 7 1 0.000011440 -0.000006819 -0.000024695 8 1 -0.000014549 0.000007082 0.000007919 9 1 0.000015132 0.000015391 -0.000055584 10 1 -0.000032918 -0.000026774 0.000048442 11 1 -0.000006123 0.000115462 -0.000033222 12 1 0.000019404 -0.000027462 -0.000014437 13 1 0.000014780 -0.000096188 0.000065791 14 1 0.000012788 -0.000056336 0.000055107 15 1 0.000013348 -0.000139131 0.000019892 16 1 0.000070820 0.000171289 -0.000048620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272860 RMS 0.000091870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171404 RMS 0.000035122 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 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01327 0.00146 0.01241 0.01765 0.01904 Eigenvalues --- 0.02054 0.02635 0.03568 0.04076 0.04640 Eigenvalues --- 0.04858 0.05214 0.05720 0.05776 0.06108 Eigenvalues --- 0.06969 0.07314 0.07663 0.08123 0.08875 Eigenvalues --- 0.09119 0.10003 0.10143 0.13014 0.15107 Eigenvalues --- 0.15665 0.16426 0.18419 0.31144 0.32785 Eigenvalues --- 0.34322 0.35450 0.36015 0.36016 0.36246 Eigenvalues --- 0.36247 0.37160 0.37213 0.37230 0.37230 Eigenvalues --- 0.38850 0.427681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R19 R8 D1 D2 A32 1 0.55658 0.32818 -0.25317 -0.24162 0.20631 D17 R11 A34 D31 R16 1 0.19781 0.18264 -0.18089 -0.16884 0.15188 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04303 -0.07065 0.00000 -0.01327 2 R2 -0.00690 -0.00231 -0.00004 0.00146 3 R3 -0.00023 -0.00243 -0.00003 0.01241 4 R4 -0.04623 0.05825 0.00000 0.01765 5 R5 -0.00179 -0.00005 0.00002 0.01904 6 R6 0.04798 -0.05436 0.00000 0.02054 7 R7 -0.00184 0.00208 -0.00006 0.02635 8 R8 0.04753 0.32818 0.00001 0.03568 9 R9 -0.00017 -0.00220 0.00000 0.04076 10 R10 -0.00253 -0.00248 0.00003 0.04640 11 R11 0.29694 0.18264 -0.00003 0.04858 12 R12 0.02920 -0.07573 0.00008 0.05214 13 R13 0.32304 0.13131 0.00007 0.05720 14 R14 0.01074 0.00255 -0.00006 0.05776 15 R15 0.00997 0.00221 0.00000 0.06108 16 R16 0.24279 0.15188 0.00008 0.06969 17 R17 0.01069 -0.00069 -0.00005 0.07314 18 R18 0.00928 -0.00016 0.00000 0.07663 19 R19 -0.03177 0.55658 0.00000 0.08123 20 A1 -0.05985 0.04561 -0.00012 0.08875 21 A2 -0.01094 0.02349 0.00017 0.09119 22 A3 -0.00522 0.03226 -0.00008 0.10003 23 A4 -0.04149 0.03446 -0.00006 0.10143 24 A5 0.00435 -0.01168 0.00002 0.13014 25 A6 0.02079 -0.01983 -0.00001 0.15107 26 A7 -0.03612 0.01515 -0.00001 0.15665 27 A8 0.01773 -0.02863 0.00012 0.16426 28 A9 0.00155 -0.00519 -0.00002 0.18419 29 A10 0.09148 0.00399 -0.00002 0.31144 30 A11 -0.01592 0.02816 0.00005 0.32785 31 A12 -0.04911 0.01045 -0.00003 0.34322 32 A13 0.09444 0.02318 0.00001 0.35450 33 A14 -0.06405 -0.06513 0.00001 0.36015 34 A15 -0.01197 0.02290 -0.00002 0.36016 35 A16 -0.04420 -0.06047 0.00000 0.36246 36 A17 0.12060 -0.10337 -0.00002 0.36247 37 A18 -0.04214 0.03098 -0.00014 0.37160 38 A19 0.07478 -0.05347 0.00003 0.37213 39 A20 -0.04588 0.04140 -0.00001 0.37230 40 A21 -0.00683 0.02526 -0.00002 0.37230 41 A22 -0.01269 0.03113 -0.00013 0.38850 42 A23 0.10977 -0.03914 -0.00006 0.42768 43 A24 0.10923 -0.08379 0.000001000.00000 44 A25 -0.05450 -0.02332 0.000001000.00000 45 A26 0.00489 -0.03643 0.000001000.00000 46 A27 -0.02621 0.02792 0.000001000.00000 47 A28 0.01453 0.01225 0.000001000.00000 48 A29 0.06959 0.00247 0.000001000.00000 49 A30 0.08836 -0.09540 0.000001000.00000 50 A31 -0.06507 0.02247 0.000001000.00000 51 A32 -0.12190 0.20631 0.000001000.00000 52 A33 0.11346 -0.03767 0.000001000.00000 53 A34 0.14315 -0.18089 0.000001000.00000 54 A35 -0.08365 -0.02057 0.000001000.00000 55 A36 0.14727 -0.08456 0.000001000.00000 56 A37 0.13617 -0.06278 0.000001000.00000 57 A38 -0.00804 -0.05866 0.000001000.00000 58 A39 0.06545 -0.01206 0.000001000.00000 59 A40 0.11755 -0.07320 0.000001000.00000 60 D1 0.25227 -0.25317 0.000001000.00000 61 D2 0.17522 -0.24162 0.000001000.00000 62 D3 0.05587 0.01509 0.000001000.00000 63 D4 -0.02117 0.02664 0.000001000.00000 64 D5 -0.21460 0.14885 0.000001000.00000 65 D6 -0.02810 -0.10295 0.000001000.00000 66 D7 0.00573 0.03564 0.000001000.00000 67 D8 -0.07499 -0.05539 0.000001000.00000 68 D9 0.08427 0.02319 0.000001000.00000 69 D10 0.00355 -0.06783 0.000001000.00000 70 D11 -0.03244 0.00767 0.000001000.00000 71 D12 -0.05383 -0.05722 0.000001000.00000 72 D13 -0.25016 0.10308 0.000001000.00000 73 D14 -0.05595 -0.00297 0.000001000.00000 74 D15 0.04679 0.10239 0.000001000.00000 75 D16 0.02540 0.03751 0.000001000.00000 76 D17 -0.17093 0.19781 0.000001000.00000 77 D18 0.02328 0.09176 0.000001000.00000 78 D19 -0.03088 0.01940 0.000001000.00000 79 D20 -0.04488 0.00707 0.000001000.00000 80 D21 -0.02733 0.01556 0.000001000.00000 81 D22 -0.04133 0.00324 0.000001000.00000 82 D23 0.06107 0.01461 0.000001000.00000 83 D24 -0.02130 0.03127 0.000001000.00000 84 D25 0.19167 -0.13494 0.000001000.00000 85 D26 0.02216 0.00202 0.000001000.00000 86 D27 -0.06021 0.01868 0.000001000.00000 87 D28 0.15276 -0.14753 0.000001000.00000 88 D29 0.12319 -0.01929 0.000001000.00000 89 D30 0.04082 -0.00263 0.000001000.00000 90 D31 0.25379 -0.16884 0.000001000.00000 91 D32 -0.07517 0.05722 0.000001000.00000 92 D33 -0.15755 0.07388 0.000001000.00000 93 D34 0.05543 -0.09233 0.000001000.00000 94 D35 -0.01281 -0.04099 0.000001000.00000 95 D36 -0.03920 -0.00382 0.000001000.00000 96 D37 -0.09069 0.03182 0.000001000.00000 97 D38 0.02857 -0.02679 0.000001000.00000 98 D39 -0.04847 -0.01525 0.000001000.00000 99 D40 -0.03912 -0.00311 0.000001000.00000 100 D41 -0.04203 0.00824 0.000001000.00000 101 D42 -0.10248 0.02860 0.000001000.00000 102 D43 -0.00740 -0.01419 0.000001000.00000 103 D44 -0.01031 -0.00284 0.000001000.00000 104 D45 -0.07076 0.01752 0.000001000.00000 105 D46 -0.03547 -0.00373 0.000001000.00000 106 D47 -0.03839 0.00763 0.000001000.00000 107 D48 -0.09884 0.02798 0.000001000.00000 108 D49 0.00286 0.03418 0.000001000.00000 109 D50 0.00641 0.03034 0.000001000.00000 110 D51 -0.04988 0.01326 0.000001000.00000 111 D52 -0.06388 0.00093 0.000001000.00000 112 D53 -0.01613 0.02804 0.000001000.00000 113 D54 0.04261 -0.00965 0.000001000.00000 114 D55 0.10473 -0.04355 0.000001000.00000 115 D56 -0.09364 0.03296 0.000001000.00000 RFO step: Lambda0=5.457644536D-10 Lambda=-2.33659531D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216660 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61358 -0.00017 0.00000 -0.00072 -0.00072 2.61286 R2 2.04841 0.00001 0.00000 0.00007 0.00007 2.04848 R3 2.05464 0.00000 0.00000 0.00000 0.00000 2.05464 R4 2.65948 -0.00007 0.00000 -0.00032 -0.00032 2.65916 R5 2.05815 -0.00002 0.00000 -0.00010 -0.00010 2.05805 R6 2.61376 0.00000 0.00000 0.00000 0.00000 2.61376 R7 2.05803 0.00001 0.00000 0.00006 0.00006 2.05809 R8 4.28790 0.00004 0.00000 0.00424 0.00424 4.29213 R9 2.05482 -0.00002 0.00000 -0.00009 -0.00009 2.05472 R10 2.04846 -0.00001 0.00000 -0.00001 -0.00001 2.04845 R11 4.79297 0.00002 0.00000 0.00029 0.00029 4.79326 R12 2.61921 -0.00008 0.00000 -0.00028 -0.00028 2.61893 R13 4.57667 0.00005 0.00000 0.00200 0.00200 4.57867 R14 2.05291 0.00000 0.00000 0.00000 0.00000 2.05291 R15 2.04877 0.00001 0.00000 -0.00001 -0.00001 2.04875 R16 4.58846 -0.00003 0.00000 -0.00122 -0.00122 4.58725 R17 2.05276 -0.00001 0.00000 -0.00001 -0.00001 2.05275 R18 2.04870 0.00001 0.00000 0.00007 0.00007 2.04877 R19 4.30204 -0.00003 0.00000 -0.00410 -0.00410 4.29794 A1 2.10577 0.00001 0.00000 -0.00012 -0.00012 2.10565 A2 2.09609 -0.00004 0.00000 -0.00067 -0.00067 2.09541 A3 1.99865 0.00001 0.00000 -0.00004 -0.00004 1.99861 A4 2.12987 0.00003 0.00000 -0.00009 -0.00009 2.12978 A5 2.07142 -0.00004 0.00000 -0.00028 -0.00028 2.07114 A6 2.05795 0.00001 0.00000 0.00012 0.00012 2.05807 A7 2.12968 -0.00001 0.00000 0.00028 0.00028 2.12997 A8 2.05804 -0.00001 0.00000 -0.00031 -0.00031 2.05773 A9 2.07116 0.00003 0.00000 -0.00002 -0.00002 2.07114 A10 1.78737 -0.00003 0.00000 -0.00042 -0.00042 1.78695 A11 2.09413 0.00004 0.00000 0.00031 0.00031 2.09444 A12 2.10545 -0.00001 0.00000 0.00037 0.00037 2.10583 A13 1.64491 -0.00002 0.00000 0.00153 0.00153 1.64644 A14 1.82496 -0.00005 0.00000 -0.00133 -0.00133 1.82363 A15 1.99761 0.00000 0.00000 0.00051 0.00050 1.99811 A16 1.54693 -0.00005 0.00000 -0.00296 -0.00296 1.54397 A17 1.90662 0.00001 0.00000 -0.00147 -0.00147 1.90515 A18 1.90490 0.00003 0.00000 -0.00002 -0.00002 1.90488 A19 1.58994 -0.00007 0.00000 -0.00045 -0.00045 1.58949 A20 1.72789 0.00003 0.00000 0.00210 0.00210 1.72999 A21 2.09290 0.00004 0.00000 0.00036 0.00036 2.09326 A22 2.09449 0.00000 0.00000 0.00073 0.00073 2.09522 A23 1.30644 -0.00006 0.00000 -0.00199 -0.00198 1.30445 A24 2.04101 -0.00002 0.00000 -0.00275 -0.00275 2.03826 A25 2.00976 -0.00002 0.00000 -0.00008 -0.00008 2.00967 A26 1.72394 -0.00004 0.00000 -0.00179 -0.00180 1.72214 A27 2.09538 0.00001 0.00000 -0.00049 -0.00049 2.09489 A28 2.09568 -0.00002 0.00000 -0.00018 -0.00018 2.09550 A29 1.30625 -0.00003 0.00000 -0.00037 -0.00037 1.30589 A30 2.03684 0.00008 0.00000 0.00388 0.00388 2.04072 A31 2.01020 0.00001 0.00000 -0.00012 -0.00012 2.01009 A32 1.20395 0.00000 0.00000 -0.00148 -0.00148 1.20247 A33 1.78193 0.00004 0.00000 0.00065 0.00064 1.78257 A34 1.47707 0.00000 0.00000 0.00127 0.00127 1.47834 A35 1.82343 0.00001 0.00000 0.00011 0.00011 1.82353 A36 1.47751 0.00001 0.00000 -0.00094 -0.00094 1.47658 A37 1.59294 -0.00001 0.00000 -0.00193 -0.00193 1.59101 A38 1.90380 -0.00004 0.00000 0.00000 -0.00001 1.90379 A39 1.58533 -0.00002 0.00000 -0.00147 -0.00147 1.58386 A40 1.58894 0.00008 0.00000 0.00336 0.00336 1.59230 D1 0.57506 0.00002 0.00000 0.00131 0.00131 0.57637 D2 -2.80487 0.00001 0.00000 0.00015 0.00015 -2.80473 D3 -3.01539 -0.00002 0.00000 -0.00083 -0.00083 -3.01622 D4 -0.11213 -0.00003 0.00000 -0.00200 -0.00199 -0.11413 D5 -1.76091 -0.00004 0.00000 -0.00150 -0.00149 -1.76240 D6 1.80601 0.00001 0.00000 0.00069 0.00069 1.80670 D7 0.00231 -0.00004 0.00000 -0.00184 -0.00184 0.00046 D8 2.90558 -0.00003 0.00000 -0.00207 -0.00207 2.90351 D9 -2.90270 -0.00003 0.00000 -0.00064 -0.00064 -2.90334 D10 0.00057 -0.00002 0.00000 -0.00086 -0.00086 -0.00029 D11 1.01045 0.00000 0.00000 -0.00090 -0.00090 1.00954 D12 3.01931 -0.00006 0.00000 -0.00274 -0.00274 3.01657 D13 -0.57980 0.00002 0.00000 0.00037 0.00037 -0.57943 D14 1.43329 0.00000 0.00000 -0.00022 -0.00022 1.43307 D15 -1.89110 0.00000 0.00000 -0.00064 -0.00064 -1.89174 D16 0.11776 -0.00006 0.00000 -0.00247 -0.00247 0.11528 D17 2.80183 0.00002 0.00000 0.00064 0.00064 2.80247 D18 -1.46826 0.00000 0.00000 0.00005 0.00004 -1.46822 D19 -0.85929 0.00001 0.00000 0.00479 0.00479 -0.85450 D20 -2.99417 0.00000 0.00000 0.00460 0.00460 -2.98957 D21 -3.05604 0.00000 0.00000 0.00525 0.00525 -3.05079 D22 1.09226 -0.00002 0.00000 0.00506 0.00506 1.09733 D23 -0.44283 0.00000 0.00000 -0.00422 -0.00421 -0.44704 D24 -1.79555 0.00006 0.00000 -0.00277 -0.00277 -1.79832 D25 1.79007 0.00007 0.00000 -0.00073 -0.00073 1.78934 D26 -0.00210 0.00000 0.00000 -0.00350 -0.00350 -0.00560 D27 -1.35482 0.00006 0.00000 -0.00206 -0.00206 -1.35688 D28 2.23080 0.00006 0.00000 -0.00002 -0.00002 2.23078 D29 1.35296 -0.00005 0.00000 -0.00462 -0.00462 1.34834 D30 0.00023 0.00000 0.00000 -0.00317 -0.00317 -0.00294 D31 -2.69733 0.00001 0.00000 -0.00113 -0.00114 -2.69846 D32 -2.24315 0.00000 0.00000 -0.00214 -0.00214 -2.24529 D33 2.68731 0.00006 0.00000 -0.00069 -0.00069 2.68662 D34 -0.01025 0.00006 0.00000 0.00135 0.00135 -0.00891 D35 2.01871 -0.00002 0.00000 0.00371 0.00371 2.02241 D36 -2.18934 -0.00001 0.00000 0.00359 0.00359 -2.18574 D37 -0.25339 -0.00002 0.00000 0.00292 0.00292 -0.25046 D38 -1.01149 0.00000 0.00000 -0.00056 -0.00056 -1.01205 D39 1.89176 -0.00001 0.00000 -0.00172 -0.00172 1.89004 D40 0.86820 0.00000 0.00000 0.00439 0.00439 0.87259 D41 3.00356 -0.00001 0.00000 0.00324 0.00324 3.00680 D42 -1.26900 0.00000 0.00000 0.00317 0.00316 -1.26584 D43 -1.23029 -0.00001 0.00000 0.00425 0.00425 -1.22604 D44 0.90507 -0.00002 0.00000 0.00310 0.00310 0.90817 D45 2.91569 -0.00001 0.00000 0.00303 0.00303 2.91872 D46 3.06387 -0.00002 0.00000 0.00398 0.00399 3.06785 D47 -1.08396 -0.00003 0.00000 0.00284 0.00284 -1.08112 D48 0.92666 -0.00002 0.00000 0.00276 0.00276 0.92943 D49 1.27859 0.00002 0.00000 0.00475 0.00475 1.28334 D50 -0.91816 0.00001 0.00000 0.00522 0.00522 -0.91294 D51 1.23907 0.00000 0.00000 0.00497 0.00497 1.24404 D52 -0.89581 -0.00002 0.00000 0.00478 0.00478 -0.89103 D53 -2.90624 0.00001 0.00000 0.00494 0.00494 -2.90130 D54 -0.00507 0.00001 0.00000 -0.00486 -0.00486 -0.00993 D55 1.79071 -0.00005 0.00000 -0.00526 -0.00526 1.78545 D56 -1.80540 0.00000 0.00000 -0.00278 -0.00278 -1.80818 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008988 0.001800 NO RMS Displacement 0.002167 0.001200 NO Predicted change in Energy=-1.168779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076679 0.008452 0.096194 2 6 0 -0.040626 -0.210463 1.456370 3 6 0 1.080202 -0.241753 2.306596 4 6 0 2.366107 -0.054876 1.832667 5 6 0 2.232509 1.990971 0.855191 6 6 0 1.123171 2.026518 0.025272 7 1 0 -1.026094 -0.137562 1.914213 8 1 0 0.906711 -0.191232 3.380594 9 1 0 0.943947 -0.347612 -0.447990 10 1 0 -0.814100 0.142571 -0.512643 11 1 0 3.195632 0.030696 2.530388 12 1 0 2.645316 -0.396497 0.842526 13 1 0 3.224938 1.874651 0.428911 14 1 0 2.201314 2.476235 1.824177 15 1 0 1.246207 1.940896 -1.050602 16 1 0 0.219987 2.532465 0.347266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382666 0.000000 3 C 2.440397 1.407167 0.000000 4 C 2.874166 2.440936 1.383142 0.000000 5 C 3.025568 3.221004 2.901628 2.271299 0.000000 6 C 2.274371 2.899404 3.217349 3.023866 1.385878 7 H 2.131343 1.089074 2.145065 3.394189 4.033692 8 H 3.393540 2.144867 1.089093 2.131785 3.591297 9 H 1.084007 2.148204 2.759984 2.703633 2.971135 10 H 1.087271 2.144739 3.418215 3.956410 3.816985 11 H 3.956471 3.418338 2.144610 1.087312 2.752558 12 H 2.705345 2.761467 2.148727 1.083994 2.422927 13 H 3.674906 4.008401 3.550318 2.535980 1.086352 14 H 3.686455 3.518511 2.979443 2.536484 1.084153 15 H 2.533235 3.545306 4.007779 3.681104 2.146473 16 H 2.540515 2.970131 3.503602 3.675130 2.145098 6 7 8 9 10 6 C 0.000000 7 H 3.587573 0.000000 8 H 4.027835 2.426704 0.000000 9 H 2.427466 3.083048 3.831957 0.000000 10 H 2.755291 2.452150 4.269650 1.826250 0.000000 11 H 3.814971 4.269772 2.451788 3.752857 5.034928 12 H 2.975875 3.833381 3.083289 2.135995 3.754282 13 H 2.145556 4.932180 4.284213 3.303078 4.494491 14 H 2.144923 4.154059 3.348703 3.836382 4.472073 15 H 1.086267 4.274748 4.929172 2.385744 2.787157 16 H 1.084160 3.337227 4.134149 3.074312 2.742330 11 12 13 14 15 11 H 0.000000 12 H 1.825985 0.000000 13 H 2.795932 2.380158 0.000000 14 H 2.732776 3.068121 1.832069 0.000000 15 H 4.502512 3.317356 2.471583 3.076227 0.000000 16 H 4.458624 3.834882 3.077192 2.471859 1.832244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.454756 -1.434710 0.491708 2 6 0 -1.326303 -0.698059 -0.289008 3 6 0 -1.319247 0.709089 -0.290801 4 6 0 -0.439782 1.439414 0.487818 5 6 0 1.581497 0.685856 -0.223084 6 6 0 1.572531 -0.699967 -0.231496 7 1 0 -1.876357 -1.206243 -1.079748 8 1 0 -1.864069 1.220427 -1.083157 9 1 0 -0.131621 -1.065187 1.458200 10 1 0 -0.406865 -2.515470 0.382975 11 1 0 -0.382233 2.519393 0.375649 12 1 0 -0.121957 1.070786 1.456396 13 1 0 2.085074 1.219867 0.577793 14 1 0 1.483879 1.235003 -1.152759 15 1 0 2.070916 -1.251615 0.560509 16 1 0 1.459598 -1.236697 -1.166681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3409243 3.4569548 2.2551148 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9772568570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=19757727. SCF Done: E(RB3LYP) = -234.543893487 A.U. after 8 cycles Convg = 0.9611D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044477 0.000058695 -0.000196167 2 6 -0.000057168 -0.000038510 0.000134350 3 6 0.000143099 0.000064342 0.000061422 4 6 -0.000041683 -0.000171801 0.000043287 5 6 -0.000064227 0.000227140 -0.000009602 6 6 -0.000058637 -0.000045733 -0.000019966 7 1 -0.000011061 -0.000017927 0.000023708 8 1 0.000015766 -0.000008741 0.000002185 9 1 0.000002355 0.000045402 -0.000063911 10 1 -0.000015315 0.000000405 -0.000002081 11 1 0.000012483 0.000025310 -0.000020188 12 1 0.000011082 -0.000027242 -0.000010665 13 1 0.000003232 -0.000077078 0.000048805 14 1 -0.000022488 -0.000029446 0.000035378 15 1 0.000000673 -0.000105245 0.000007913 16 1 0.000037412 0.000100430 -0.000034468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227140 RMS 0.000069917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227738 RMS 0.000032631 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 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01354 0.00206 0.01209 0.01768 0.01905 Eigenvalues --- 0.02052 0.02595 0.03565 0.04070 0.04632 Eigenvalues --- 0.04848 0.05184 0.05680 0.05769 0.06113 Eigenvalues --- 0.06921 0.07288 0.07651 0.08128 0.08763 Eigenvalues --- 0.09013 0.09990 0.10125 0.13014 0.15102 Eigenvalues --- 0.15663 0.16392 0.18414 0.31151 0.32794 Eigenvalues --- 0.34317 0.35451 0.36015 0.36016 0.36246 Eigenvalues --- 0.36247 0.37180 0.37215 0.37230 0.37230 Eigenvalues --- 0.38849 0.427701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R19 R8 D1 D2 A32 1 0.55341 0.33055 -0.25229 -0.24071 0.20441 D17 R11 A34 D31 R16 1 0.19672 0.18256 -0.17903 -0.17331 0.15262 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04289 -0.06899 0.00000 -0.01354 2 R2 -0.00676 -0.00256 0.00000 0.00206 3 R3 -0.00022 -0.00240 -0.00002 0.01209 4 R4 -0.04643 0.05888 0.00000 0.01768 5 R5 -0.00183 0.00011 0.00000 0.01905 6 R6 0.04790 -0.05494 0.00000 0.02052 7 R7 -0.00181 0.00207 0.00001 0.02595 8 R8 0.04922 0.33055 -0.00001 0.03565 9 R9 -0.00020 -0.00212 0.00000 0.04070 10 R10 -0.00261 -0.00253 0.00004 0.04632 11 R11 0.29761 0.18256 -0.00003 0.04848 12 R12 0.02912 -0.07538 0.00007 0.05184 13 R13 0.32420 0.13114 0.00006 0.05680 14 R14 0.01076 0.00251 -0.00004 0.05769 15 R15 0.00989 0.00207 -0.00002 0.06113 16 R16 0.24271 0.15262 -0.00003 0.06921 17 R17 0.01070 -0.00069 -0.00005 0.07288 18 R18 0.00932 -0.00018 0.00000 0.07651 19 R19 -0.03308 0.55341 -0.00001 0.08128 20 A1 -0.06019 0.04489 -0.00009 0.08763 21 A2 -0.01131 0.02468 0.00004 0.09013 22 A3 -0.00528 0.03188 -0.00006 0.09990 23 A4 -0.04149 0.03396 0.00000 0.10125 24 A5 0.00416 -0.01095 -0.00002 0.13014 25 A6 0.02078 -0.02003 -0.00006 0.15102 26 A7 -0.03620 0.01523 -0.00001 0.15663 27 A8 0.01770 -0.02810 0.00005 0.16392 28 A9 0.00161 -0.00523 -0.00007 0.18414 29 A10 0.09152 0.00375 -0.00003 0.31151 30 A11 -0.01566 0.02728 -0.00009 0.32794 31 A12 -0.04889 0.01072 0.00002 0.34317 32 A13 0.09505 0.02379 -0.00006 0.35451 33 A14 -0.06464 -0.06222 0.00000 0.36015 34 A15 -0.01161 0.02247 0.00002 0.36016 35 A16 -0.04532 -0.05821 0.00001 0.36246 36 A17 0.12026 -0.10485 0.00001 0.36247 37 A18 -0.04212 0.02990 0.00021 0.37180 38 A19 0.07462 -0.05247 -0.00008 0.37215 39 A20 -0.04529 0.04176 0.00000 0.37230 40 A21 -0.00660 0.02496 0.00002 0.37230 41 A22 -0.01237 0.03072 0.00008 0.38849 42 A23 0.10916 -0.03941 0.00009 0.42770 43 A24 0.10844 -0.08525 0.000001000.00000 44 A25 -0.05435 -0.02216 0.000001000.00000 45 A26 0.00434 -0.03737 0.000001000.00000 46 A27 -0.02639 0.02870 0.000001000.00000 47 A28 0.01427 0.01209 0.000001000.00000 48 A29 0.06956 0.00389 0.000001000.00000 49 A30 0.08969 -0.09575 0.000001000.00000 50 A31 -0.06535 0.02234 0.000001000.00000 51 A32 -0.12249 0.20441 0.000001000.00000 52 A33 0.11388 -0.03850 0.000001000.00000 53 A34 0.14378 -0.17903 0.000001000.00000 54 A35 -0.08373 -0.02079 0.000001000.00000 55 A36 0.14702 -0.08573 0.000001000.00000 56 A37 0.13559 -0.06390 0.000001000.00000 57 A38 -0.00804 -0.05758 0.000001000.00000 58 A39 0.06505 -0.01272 0.000001000.00000 59 A40 0.11871 -0.07417 0.000001000.00000 60 D1 0.25291 -0.25229 0.000001000.00000 61 D2 0.17534 -0.24071 0.000001000.00000 62 D3 0.05566 0.01466 0.000001000.00000 63 D4 -0.02191 0.02624 0.000001000.00000 64 D5 -0.21534 0.14866 0.000001000.00000 65 D6 -0.02788 -0.10237 0.000001000.00000 66 D7 0.00502 0.03447 0.000001000.00000 67 D8 -0.07588 -0.05371 0.000001000.00000 68 D9 0.08413 0.02185 0.000001000.00000 69 D10 0.00323 -0.06632 0.000001000.00000 70 D11 -0.03279 0.00803 0.000001000.00000 71 D12 -0.05476 -0.05382 0.000001000.00000 72 D13 -0.25038 0.10492 0.000001000.00000 73 D14 -0.05597 -0.00246 0.000001000.00000 74 D15 0.04665 0.09983 0.000001000.00000 75 D16 0.02468 0.03798 0.000001000.00000 76 D17 -0.17094 0.19672 0.000001000.00000 77 D18 0.02347 0.08934 0.000001000.00000 78 D19 -0.02909 0.02270 0.000001000.00000 79 D20 -0.04327 0.01054 0.000001000.00000 80 D21 -0.02551 0.01855 0.000001000.00000 81 D22 -0.03970 0.00640 0.000001000.00000 82 D23 0.05971 0.01121 0.000001000.00000 83 D24 -0.02235 0.02680 0.000001000.00000 84 D25 0.19150 -0.13978 0.000001000.00000 85 D26 0.02107 -0.00089 0.000001000.00000 86 D27 -0.06100 0.01469 0.000001000.00000 87 D28 0.15286 -0.15189 0.000001000.00000 88 D29 0.12175 -0.02231 0.000001000.00000 89 D30 0.03968 -0.00673 0.000001000.00000 90 D31 0.25354 -0.17331 0.000001000.00000 91 D32 -0.07599 0.05619 0.000001000.00000 92 D33 -0.15806 0.07178 0.000001000.00000 93 D34 0.05580 -0.09480 0.000001000.00000 94 D35 -0.01140 -0.03618 0.000001000.00000 95 D36 -0.03803 0.00209 0.000001000.00000 96 D37 -0.08964 0.03820 0.000001000.00000 97 D38 0.02833 -0.02748 0.000001000.00000 98 D39 -0.04924 -0.01590 0.000001000.00000 99 D40 -0.03734 0.00107 0.000001000.00000 100 D41 -0.04067 0.01339 0.000001000.00000 101 D42 -0.10119 0.03354 0.000001000.00000 102 D43 -0.00582 -0.00929 0.000001000.00000 103 D44 -0.00915 0.00303 0.000001000.00000 104 D45 -0.06967 0.02318 0.000001000.00000 105 D46 -0.03396 0.00128 0.000001000.00000 106 D47 -0.03729 0.01360 0.000001000.00000 107 D48 -0.09781 0.03375 0.000001000.00000 108 D49 0.00470 0.03628 0.000001000.00000 109 D50 0.00827 0.03214 0.000001000.00000 110 D51 -0.04818 0.01668 0.000001000.00000 111 D52 -0.06236 0.00452 0.000001000.00000 112 D53 -0.01440 0.03026 0.000001000.00000 113 D54 0.04096 -0.01378 0.000001000.00000 114 D55 0.10300 -0.04730 0.000001000.00000 115 D56 -0.09474 0.03120 0.000001000.00000 RFO step: Lambda0=8.939666256D-10 Lambda=-7.96005244D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031143 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61286 0.00023 0.00000 0.00061 0.00061 2.61347 R2 2.04848 0.00000 0.00000 0.00002 0.00002 2.04849 R3 2.05464 0.00001 0.00000 0.00004 0.00004 2.05468 R4 2.65916 0.00010 0.00000 0.00020 0.00020 2.65936 R5 2.05805 0.00002 0.00000 0.00005 0.00005 2.05810 R6 2.61376 -0.00008 0.00000 -0.00022 -0.00022 2.61354 R7 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R8 4.29213 0.00006 0.00000 0.00029 0.00029 4.29243 R9 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R10 2.04845 0.00000 0.00000 -0.00001 -0.00001 2.04844 R11 4.79326 0.00001 0.00000 0.00000 0.00000 4.79326 R12 2.61893 0.00004 0.00000 0.00011 0.00011 2.61903 R13 4.57867 0.00004 0.00000 0.00032 0.00032 4.57899 R14 2.05291 -0.00001 0.00000 -0.00002 -0.00002 2.05289 R15 2.04875 0.00002 0.00000 0.00001 0.00001 2.04876 R16 4.58725 -0.00002 0.00000 -0.00096 -0.00096 4.58629 R17 2.05275 0.00000 0.00000 0.00001 0.00001 2.05275 R18 2.04877 0.00000 0.00000 0.00001 0.00001 2.04878 R19 4.29794 -0.00002 0.00000 -0.00023 -0.00023 4.29771 A1 2.10565 -0.00001 0.00000 0.00010 0.00010 2.10575 A2 2.09541 0.00001 0.00000 0.00005 0.00005 2.09547 A3 1.99861 -0.00001 0.00000 -0.00012 -0.00012 1.99848 A4 2.12978 -0.00001 0.00000 0.00010 0.00010 2.12988 A5 2.07114 0.00002 0.00000 0.00008 0.00008 2.07122 A6 2.05807 -0.00001 0.00000 -0.00015 -0.00015 2.05792 A7 2.12997 0.00000 0.00000 -0.00003 -0.00003 2.12993 A8 2.05773 0.00001 0.00000 0.00011 0.00011 2.05784 A9 2.07114 -0.00001 0.00000 -0.00007 -0.00007 2.07108 A10 1.78695 0.00000 0.00000 -0.00005 -0.00005 1.78690 A11 2.09444 0.00000 0.00000 0.00001 0.00001 2.09445 A12 2.10583 0.00002 0.00000 0.00007 0.00007 2.10590 A13 1.64644 -0.00001 0.00000 -0.00007 -0.00007 1.64637 A14 1.82363 -0.00001 0.00000 -0.00029 -0.00029 1.82334 A15 1.99811 0.00000 0.00000 0.00006 0.00006 1.99817 A16 1.54397 -0.00001 0.00000 -0.00030 -0.00030 1.54367 A17 1.90515 -0.00001 0.00000 0.00003 0.00003 1.90518 A18 1.90488 0.00004 0.00000 0.00018 0.00018 1.90506 A19 1.58949 -0.00005 0.00000 -0.00066 -0.00066 1.58883 A20 1.72999 0.00003 0.00000 0.00011 0.00011 1.73010 A21 2.09326 0.00000 0.00000 0.00005 0.00005 2.09331 A22 2.09522 0.00001 0.00000 0.00019 0.00019 2.09541 A23 1.30445 -0.00004 0.00000 -0.00060 -0.00060 1.30385 A24 2.03826 -0.00003 0.00000 -0.00018 -0.00018 2.03808 A25 2.00967 0.00000 0.00000 0.00003 0.00003 2.00970 A26 1.72214 -0.00001 0.00000 0.00009 0.00009 1.72223 A27 2.09489 0.00002 0.00000 0.00000 0.00000 2.09489 A28 2.09550 -0.00003 0.00000 -0.00003 -0.00003 2.09547 A29 1.30589 -0.00004 0.00000 -0.00057 -0.00057 1.30531 A30 2.04072 0.00005 0.00000 0.00050 0.00050 2.04122 A31 2.01009 0.00000 0.00000 -0.00001 -0.00001 2.01007 A32 1.20247 0.00000 0.00000 0.00031 0.00031 1.20278 A33 1.78257 -0.00001 0.00000 0.00014 0.00014 1.78271 A34 1.47834 0.00000 0.00000 -0.00040 -0.00040 1.47794 A35 1.82353 0.00001 0.00000 0.00015 0.00015 1.82368 A36 1.47658 -0.00001 0.00000 0.00003 0.00003 1.47661 A37 1.59101 -0.00003 0.00000 -0.00015 -0.00015 1.59087 A38 1.90379 -0.00002 0.00000 -0.00007 -0.00007 1.90372 A39 1.58386 -0.00003 0.00000 -0.00032 -0.00032 1.58354 A40 1.59230 0.00005 0.00000 0.00049 0.00049 1.59279 D1 0.57637 0.00000 0.00000 -0.00015 -0.00015 0.57622 D2 -2.80473 -0.00001 0.00000 -0.00002 -0.00002 -2.80474 D3 -3.01622 0.00000 0.00000 -0.00010 -0.00010 -3.01632 D4 -0.11413 -0.00001 0.00000 0.00004 0.00004 -0.11409 D5 -1.76240 0.00001 0.00000 0.00007 0.00007 -1.76233 D6 1.80670 0.00000 0.00000 -0.00002 -0.00002 1.80669 D7 0.00046 -0.00002 0.00000 -0.00022 -0.00022 0.00025 D8 2.90351 -0.00002 0.00000 -0.00018 -0.00018 2.90333 D9 -2.90334 -0.00002 0.00000 -0.00038 -0.00038 -2.90372 D10 -0.00029 -0.00002 0.00000 -0.00034 -0.00034 -0.00063 D11 1.00954 -0.00001 0.00000 -0.00005 -0.00005 1.00950 D12 3.01657 -0.00002 0.00000 -0.00044 -0.00044 3.01613 D13 -0.57943 0.00000 0.00000 -0.00007 -0.00007 -0.57950 D14 1.43307 -0.00001 0.00000 -0.00006 -0.00006 1.43301 D15 -1.89174 -0.00001 0.00000 -0.00011 -0.00011 -1.89185 D16 0.11528 -0.00003 0.00000 -0.00050 -0.00050 0.11478 D17 2.80247 0.00000 0.00000 -0.00013 -0.00013 2.80234 D18 -1.46822 -0.00001 0.00000 -0.00011 -0.00011 -1.46833 D19 -0.85450 -0.00004 0.00000 -0.00025 -0.00025 -0.85476 D20 -2.98957 -0.00003 0.00000 -0.00006 -0.00006 -2.98964 D21 -3.05079 -0.00003 0.00000 -0.00011 -0.00011 -3.05090 D22 1.09733 -0.00002 0.00000 0.00008 0.00008 1.09741 D23 -0.44704 -0.00001 0.00000 0.00006 0.00006 -0.44698 D24 -1.79832 0.00004 0.00000 0.00068 0.00068 -1.79764 D25 1.78934 0.00004 0.00000 0.00079 0.00079 1.79013 D26 -0.00560 -0.00001 0.00000 0.00001 0.00001 -0.00559 D27 -1.35688 0.00003 0.00000 0.00063 0.00063 -1.35625 D28 2.23078 0.00003 0.00000 0.00074 0.00074 2.23152 D29 1.34834 -0.00005 0.00000 -0.00062 -0.00062 1.34772 D30 -0.00294 0.00000 0.00000 -0.00001 -0.00001 -0.00295 D31 -2.69846 0.00000 0.00000 0.00010 0.00010 -2.69836 D32 -2.24529 -0.00001 0.00000 0.00004 0.00004 -2.24526 D33 2.68662 0.00004 0.00000 0.00065 0.00065 2.68727 D34 -0.00891 0.00003 0.00000 0.00076 0.00076 -0.00815 D35 2.02241 -0.00003 0.00000 -0.00044 -0.00044 2.02198 D36 -2.18574 0.00000 0.00000 -0.00047 -0.00047 -2.18621 D37 -0.25046 -0.00002 0.00000 -0.00079 -0.00079 -0.25125 D38 -1.01205 0.00001 0.00000 0.00022 0.00022 -1.01183 D39 1.89004 0.00000 0.00000 0.00035 0.00035 1.89040 D40 0.87259 -0.00003 0.00000 -0.00045 -0.00045 0.87214 D41 3.00680 -0.00002 0.00000 -0.00060 -0.00060 3.00620 D42 -1.26584 -0.00002 0.00000 -0.00061 -0.00061 -1.26645 D43 -1.22604 -0.00003 0.00000 -0.00048 -0.00048 -1.22653 D44 0.90817 -0.00002 0.00000 -0.00063 -0.00063 0.90754 D45 2.91872 -0.00001 0.00000 -0.00064 -0.00064 2.91807 D46 3.06785 -0.00002 0.00000 -0.00026 -0.00026 3.06759 D47 -1.08112 -0.00001 0.00000 -0.00041 -0.00041 -1.08153 D48 0.92943 -0.00001 0.00000 -0.00042 -0.00042 0.92901 D49 1.28334 -0.00002 0.00000 -0.00007 -0.00007 1.28327 D50 -0.91294 -0.00001 0.00000 0.00008 0.00008 -0.91287 D51 1.24404 -0.00002 0.00000 -0.00017 -0.00017 1.24387 D52 -0.89103 -0.00002 0.00000 0.00002 0.00002 -0.89101 D53 -2.90130 -0.00001 0.00000 0.00001 0.00001 -2.90129 D54 -0.00993 0.00000 0.00000 0.00024 0.00024 -0.00969 D55 1.78545 -0.00004 0.00000 -0.00045 -0.00045 1.78500 D56 -1.80818 -0.00001 0.00000 0.00021 0.00021 -1.80797 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001224 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-3.975572D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3827 1.3398 1.5489 -DE/DX = 0.0002 ! ! R2 R(1,9) 1.084 1.0872 1.07 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0873 1.0858 1.07 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4072 1.4715 1.3595 -DE/DX = 0.0001 ! ! R5 R(2,7) 1.0891 1.0897 1.07 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3831 1.3398 1.5361 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.0891 1.0897 1.07 -DE/DX = 0.0 ! ! R8 R(4,5) 2.2713 2.129 1.5385 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.0873 1.0858 1.07 -DE/DX = 0.0 ! ! R10 R(4,12) 1.084 1.0872 1.07 -DE/DX = 0.0 ! ! R11 R(4,14) 2.5365 2.0877 2.1473 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3859 1.3552 1.533 -DE/DX = 0.0 ! ! R13 R(5,12) 2.4229 1.9545 2.1573 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0864 1.07 1.07 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0842 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(6,9) 2.4275 2.0702 2.1466 -DE/DX = 0.0 ! ! R17 R(6,15) 1.0863 1.07 1.07 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0842 1.07 1.07 -DE/DX = 0.0 ! ! R19 R(1,6) 2.2744 2.2434 1.5396 -DE/DX = 0.0 ! ! A1 A(2,1,9) 120.645 122.5133 109.0553 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.0584 121.1755 109.2358 -DE/DX = 0.0 ! ! A3 A(9,1,10) 114.5117 116.3112 109.6317 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.0276 127.2785 121.1534 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.6677 117.8727 119.4177 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.9189 114.8488 119.4231 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.0381 127.2785 120.2558 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.8994 114.8488 119.8572 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.6678 117.8727 119.8834 -DE/DX = 0.0 ! ! A10 A(3,4,5) 102.3848 90.4801 109.6528 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.0025 121.1755 110.1193 -DE/DX = 0.0 ! ! A12 A(3,4,12) 120.6549 122.5133 108.7178 -DE/DX = 0.0 ! ! A13 A(3,4,14) 94.334 80.6913 96.3139 -DE/DX = 0.0 ! ! A14 A(5,4,11) 104.4861 113.9721 108.5388 -DE/DX = 0.0 ! ! A15 A(11,4,12) 114.4835 116.3112 109.5075 -DE/DX = 0.0 ! ! A16 A(11,4,14) 88.4632 95.5359 91.5665 -DE/DX = 0.0 ! ! A17 A(12,4,14) 109.1571 94.2661 138.1879 -DE/DX = 0.0 ! ! A18 A(4,5,6) 109.1415 114.8293 110.2453 -DE/DX = 0.0 ! ! A19 A(4,5,13) 91.071 82.4775 108.9998 -DE/DX = -0.0001 ! ! A20 A(6,5,12) 99.1211 106.1756 97.1867 -DE/DX = 0.0 ! ! A21 A(6,5,13) 119.935 119.8865 110.0505 -DE/DX = 0.0 ! ! A22 A(6,5,14) 120.0473 120.2269 108.446 -DE/DX = 0.0 ! ! A23 A(12,5,13) 74.7398 60.0883 92.2128 -DE/DX = 0.0 ! ! A24 A(12,5,14) 116.7835 102.6134 137.0958 -DE/DX = 0.0 ! ! A25 A(13,5,14) 115.1458 119.8865 109.5881 -DE/DX = 0.0 ! ! A26 A(5,6,9) 98.6712 102.2424 124.6654 -DE/DX = 0.0 ! ! A27 A(5,6,15) 120.0281 120.2269 84.6015 -DE/DX = 0.0 ! ! A28 A(5,6,16) 120.0632 119.8865 119.5582 -DE/DX = 0.0 ! ! A29 A(9,6,15) 74.8217 61.1342 63.4283 -DE/DX = 0.0 ! ! A30 A(9,6,16) 116.9244 105.7621 106.3482 -DE/DX = 0.0001 ! ! A31 A(15,6,16) 115.1696 119.8865 92.2135 -DE/DX = 0.0 ! ! A32 A(1,9,6) 68.8963 84.4556 42.5816 -DE/DX = 0.0 ! ! A33 A(2,1,6) 102.134 87.6434 110.6082 -DE/DX = 0.0 ! ! A34 A(6,1,9) 84.7026 66.7042 109.3678 -DE/DX = 0.0 ! ! A35 A(6,1,10) 104.4809 116.4211 108.9281 -DE/DX = 0.0 ! ! A36 A(5,4,12) 84.6016 65.8441 110.2985 -DE/DX = 0.0 ! ! A37 A(4,5,14) 91.1584 73.1749 109.4979 -DE/DX = 0.0 ! ! A38 A(1,6,5) 109.0794 111.9643 120.7742 -DE/DX = 0.0 ! ! A39 A(1,6,15) 90.7484 80.8032 88.8819 -DE/DX = 0.0 ! ! A40 A(1,6,16) 91.2322 77.588 119.4764 -DE/DX = 0.0001 ! ! D1 D(9,1,2,3) 33.0234 0.0 87.6631 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -160.6991 180.0 -91.4487 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -172.8165 180.0 -152.5356 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) -6.539 0.0 28.3526 -DE/DX = 0.0 ! ! D5 D(2,1,9,6) -100.9781 -70.8804 -121.0735 -DE/DX = 0.0 ! ! D6 D(10,1,9,6) 103.5165 109.1196 119.3703 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0266 0.0 6.0514 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 166.3589 180.0 -173.2536 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -166.3489 180.0 -174.8368 -DE/DX = 0.0 ! ! D10 D(7,2,3,8) -0.0167 0.0 5.8581 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 57.8426 61.3174 39.4905 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 172.8366 180.0 158.856 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) -33.199 0.0 -81.1696 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 82.1088 89.1357 64.8521 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -108.3888 -118.6826 -141.2046 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) 6.6052 0.0 -21.8391 -DE/DX = 0.0 ! ! D17 D(8,3,4,12) 160.5697 180.0 98.1353 -DE/DX = 0.0 ! ! D18 D(8,3,4,14) -84.1225 -90.8643 -115.843 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -48.9595 -46.2365 -54.2296 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) -171.29 -165.7549 -175.1252 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -174.7974 -171.0058 -174.5612 -DE/DX = 0.0 ! ! D22 D(11,4,5,13) 62.8721 69.4758 64.5431 -DE/DX = 0.0 ! ! D23 D(4,5,6,9) -25.6136 -32.1552 -4.2112 -DE/DX = 0.0 ! ! D24 D(4,5,6,15) -103.0361 -95.7125 -56.5034 -DE/DX = 0.0 ! ! D25 D(4,5,6,16) 102.5218 84.2875 -145.9882 -DE/DX = 0.0 ! ! D26 D(12,5,6,9) -0.321 -0.8383 21.0371 -DE/DX = 0.0 ! ! D27 D(12,5,6,15) -77.7435 -64.3956 -31.2552 -DE/DX = 0.0 ! ! D28 D(12,5,6,16) 127.8144 115.6044 -120.7399 -DE/DX = 0.0 ! ! D29 D(13,5,6,9) 77.2541 63.5573 116.0539 -DE/DX = 0.0 ! ! D30 D(13,5,6,15) -0.1684 0.0 63.7617 -DE/DX = 0.0 ! ! D31 D(13,5,6,16) -154.6105 180.0 -25.7231 -DE/DX = 0.0 ! ! D32 D(14,5,6,9) -128.6458 -116.4427 -124.0816 -DE/DX = 0.0 ! ! D33 D(14,5,6,15) 153.9318 180.0 -176.3738 -DE/DX = 0.0 ! ! D34 D(14,5,6,16) -0.5103 0.0 94.1414 -DE/DX = 0.0 ! ! D35 D(5,6,9,1) 115.8758 113.5412 91.4349 -DE/DX = 0.0 ! ! D36 D(15,6,9,1) -125.2339 -128.5144 153.1558 -DE/DX = 0.0 ! ! D37 D(16,6,9,1) -14.3504 -12.69 -122.6815 -DE/DX = 0.0 ! ! D38 D(6,1,2,3) -57.9859 -60.2899 -32.6503 -DE/DX = 0.0 ! ! D39 D(6,1,2,7) 108.2916 119.7101 148.2379 -DE/DX = 0.0 ! ! D40 D(2,1,6,5) 49.9957 52.0893 13.2594 -DE/DX = 0.0 ! ! D41 D(2,1,6,15) 172.277 171.0754 96.3013 -DE/DX = 0.0 ! ! D42 D(2,1,6,16) -72.5271 -65.3869 -171.7879 -DE/DX = 0.0 ! ! D43 D(9,1,6,5) -70.2471 -75.0259 -106.867 -DE/DX = 0.0 ! ! D44 D(9,1,6,15) 52.0342 43.9602 -23.8251 -DE/DX = 0.0 ! ! D45 D(9,1,6,16) 167.2301 167.4979 68.0857 -DE/DX = 0.0 ! ! D46 D(10,1,6,5) 175.775 176.0124 133.3292 -DE/DX = 0.0 ! ! D47 D(10,1,6,15) -61.9437 -65.0015 -143.6289 -DE/DX = 0.0 ! ! D48 D(10,1,6,16) 53.2522 58.5363 -51.7181 -DE/DX = 0.0 ! ! D49 D(3,4,5,14) 73.53 69.8415 65.003 -DE/DX = 0.0 ! ! D50 D(11,4,5,14) -52.3079 -54.9278 -55.3287 -DE/DX = 0.0 ! ! D51 D(12,4,5,6) 71.2782 79.5906 65.4675 -DE/DX = 0.0 ! ! D52 D(12,4,5,13) -51.0523 -39.9278 -55.4282 -DE/DX = 0.0 ! ! D53 D(12,4,5,14) -166.2323 -164.3314 -175.3 -DE/DX = 0.0 ! ! D54 D(4,5,6,1) -0.5688 -3.6765 28.9604 -DE/DX = 0.0 ! ! D55 D(13,5,6,1) 102.2989 92.036 149.2255 -DE/DX = 0.0 ! ! D56 D(14,5,6,1) -103.601 -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 0.076679 0.008452 0.096194 2 6 0 -0.040626 -0.210463 1.456370 3 6 0 1.080202 -0.241753 2.306596 4 6 0 2.366107 -0.054876 1.832667 5 6 0 2.232509 1.990971 0.855191 6 6 0 1.123171 2.026518 0.025272 7 1 0 -1.026094 -0.137562 1.914213 8 1 0 0.906711 -0.191232 3.380594 9 1 0 0.943947 -0.347612 -0.447990 10 1 0 -0.814100 0.142571 -0.512643 11 1 0 3.195632 0.030696 2.530388 12 1 0 2.645316 -0.396497 0.842526 13 1 0 3.224938 1.874651 0.428911 14 1 0 2.201314 2.476235 1.824177 15 1 0 1.246207 1.940896 -1.050602 16 1 0 0.219987 2.532465 0.347266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382666 0.000000 3 C 2.440397 1.407167 0.000000 4 C 2.874166 2.440936 1.383142 0.000000 5 C 3.025568 3.221004 2.901628 2.271299 0.000000 6 C 2.274371 2.899404 3.217349 3.023866 1.385878 7 H 2.131343 1.089074 2.145065 3.394189 4.033692 8 H 3.393540 2.144867 1.089093 2.131785 3.591297 9 H 1.084007 2.148204 2.759984 2.703633 2.971135 10 H 1.087271 2.144739 3.418215 3.956410 3.816985 11 H 3.956471 3.418338 2.144610 1.087312 2.752558 12 H 2.705345 2.761467 2.148727 1.083994 2.422927 13 H 3.674906 4.008401 3.550318 2.535980 1.086352 14 H 3.686455 3.518511 2.979443 2.536484 1.084153 15 H 2.533235 3.545306 4.007779 3.681104 2.146473 16 H 2.540515 2.970131 3.503602 3.675130 2.145098 6 7 8 9 10 6 C 0.000000 7 H 3.587573 0.000000 8 H 4.027835 2.426704 0.000000 9 H 2.427466 3.083048 3.831957 0.000000 10 H 2.755291 2.452150 4.269650 1.826250 0.000000 11 H 3.814971 4.269772 2.451788 3.752857 5.034928 12 H 2.975875 3.833381 3.083289 2.135995 3.754282 13 H 2.145556 4.932180 4.284213 3.303078 4.494491 14 H 2.144923 4.154059 3.348703 3.836382 4.472073 15 H 1.086267 4.274748 4.929172 2.385744 2.787157 16 H 1.084160 3.337227 4.134149 3.074312 2.742330 11 12 13 14 15 11 H 0.000000 12 H 1.825985 0.000000 13 H 2.795932 2.380158 0.000000 14 H 2.732776 3.068121 1.832069 0.000000 15 H 4.502512 3.317356 2.471583 3.076227 0.000000 16 H 4.458624 3.834882 3.077192 2.471859 1.832244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.454756 -1.434710 0.491708 2 6 0 -1.326303 -0.698059 -0.289008 3 6 0 -1.319247 0.709089 -0.290801 4 6 0 -0.439782 1.439414 0.487818 5 6 0 1.581497 0.685856 -0.223084 6 6 0 1.572531 -0.699967 -0.231496 7 1 0 -1.876357 -1.206243 -1.079748 8 1 0 -1.864069 1.220427 -1.083157 9 1 0 -0.131621 -1.065187 1.458200 10 1 0 -0.406865 -2.515470 0.382975 11 1 0 -0.382233 2.519393 0.375649 12 1 0 -0.121957 1.070786 1.456396 13 1 0 2.085074 1.219867 0.577793 14 1 0 1.483879 1.235003 -1.152759 15 1 0 2.070916 -1.251615 0.560509 16 1 0 1.459598 -1.236697 -1.166681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3409243 3.4569548 2.2551148 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18527 -10.18525 -10.18097 -10.18037 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80030 -0.73935 -0.71081 -0.61714 Alpha occ. eigenvalues -- -0.57580 -0.51484 -0.48501 -0.45841 -0.42160 Alpha occ. eigenvalues -- -0.40128 -0.39989 -0.36123 -0.35002 -0.33750 Alpha occ. eigenvalues -- -0.33507 -0.22108 -0.21899 Alpha virt. eigenvalues -- -0.00863 0.01955 0.09618 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14386 0.14676 0.15215 0.17262 0.20353 Alpha virt. eigenvalues -- 0.20554 0.23980 0.24994 0.29347 0.32429 Alpha virt. eigenvalues -- 0.36487 0.43185 0.46593 0.50496 0.52396 Alpha virt. eigenvalues -- 0.55570 0.57717 0.58419 0.61574 0.62719 Alpha virt. eigenvalues -- 0.64311 0.65787 0.67233 0.67564 0.73035 Alpha virt. eigenvalues -- 0.74518 0.82096 0.85463 0.86432 0.86468 Alpha virt. eigenvalues -- 0.86720 0.88488 0.89383 0.93859 0.95404 Alpha virt. eigenvalues -- 0.96136 0.98963 1.00741 1.05964 1.07012 Alpha virt. eigenvalues -- 1.11160 1.16087 1.23216 1.28873 1.38653 Alpha virt. eigenvalues -- 1.39805 1.49557 1.52936 1.60921 1.61208 Alpha virt. eigenvalues -- 1.73974 1.76519 1.82981 1.92075 1.93243 Alpha virt. eigenvalues -- 1.96121 1.97571 1.99295 2.03552 2.05338 Alpha virt. eigenvalues -- 2.09042 2.13032 2.19550 2.19785 2.25221 Alpha virt. eigenvalues -- 2.27790 2.27849 2.43203 2.52866 2.57671 Alpha virt. eigenvalues -- 2.60469 2.60931 2.67148 2.70074 2.87026 Alpha virt. eigenvalues -- 3.05013 4.12031 4.22883 4.27922 4.28745 Alpha virt. eigenvalues -- 4.43237 4.53687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097507 0.564836 -0.043109 -0.030609 -0.014124 0.090354 2 C 0.564836 4.788637 0.546222 -0.042997 -0.022064 -0.013529 3 C -0.043109 0.546222 4.789546 0.564613 -0.013669 -0.022285 4 C -0.030609 -0.042997 0.564613 5.097629 0.090399 -0.014214 5 C -0.014124 -0.022064 -0.013669 0.090399 5.023146 0.570459 6 C 0.090354 -0.013529 -0.022285 -0.014214 0.570459 5.022783 7 H -0.059654 0.369510 -0.045311 0.006653 -0.000098 0.000593 8 H 0.006659 -0.045311 0.369504 -0.059593 0.000601 -0.000102 9 H 0.370639 -0.029631 -0.013434 0.005843 -0.006341 -0.013299 10 H 0.362294 -0.026906 0.005473 0.000389 0.000931 -0.004564 11 H 0.000390 0.005470 -0.026924 0.362281 -0.004612 0.000941 12 H 0.005834 -0.013379 -0.029605 0.370675 -0.013447 -0.006324 13 H 0.000842 0.000518 0.000334 -0.008532 0.376751 -0.038211 14 H 0.000618 0.000445 -0.002584 -0.007069 0.382288 -0.034303 15 H -0.008537 0.000293 0.000521 0.000881 -0.038144 0.376847 16 H -0.006995 -0.002488 0.000463 0.000585 -0.034321 0.382117 7 8 9 10 11 12 1 C -0.059654 0.006659 0.370639 0.362294 0.000390 0.005834 2 C 0.369510 -0.045311 -0.029631 -0.026906 0.005470 -0.013379 3 C -0.045311 0.369504 -0.013434 0.005473 -0.026924 -0.029605 4 C 0.006653 -0.059593 0.005843 0.000389 0.362281 0.370675 5 C -0.000098 0.000601 -0.006341 0.000931 -0.004612 -0.013447 6 C 0.000593 -0.000102 -0.013299 -0.004564 0.000941 -0.006324 7 H 0.617472 -0.008006 0.005459 -0.007314 -0.000159 -0.000012 8 H -0.008006 0.617473 -0.000012 -0.000159 -0.007316 0.005450 9 H 0.005459 -0.000012 0.564482 -0.043160 -0.000092 0.005137 10 H -0.007314 -0.000159 -0.043160 0.573291 -0.000007 -0.000092 11 H -0.000159 -0.007316 -0.000092 -0.000007 0.573384 -0.043151 12 H -0.000012 0.005450 0.005137 -0.000092 -0.043151 0.564417 13 H 0.000006 -0.000044 0.000442 -0.000025 0.000387 -0.002745 14 H -0.000005 0.000392 -0.000001 -0.000024 -0.000787 0.000905 15 H -0.000044 0.000006 -0.002734 0.000379 -0.000025 0.000418 16 H 0.000408 -0.000007 0.000921 -0.000768 -0.000024 0.000000 13 14 15 16 1 C 0.000842 0.000618 -0.008537 -0.006995 2 C 0.000518 0.000445 0.000293 -0.002488 3 C 0.000334 -0.002584 0.000521 0.000463 4 C -0.008532 -0.007069 0.000881 0.000585 5 C 0.376751 0.382288 -0.038144 -0.034321 6 C -0.038211 -0.034303 0.376847 0.382117 7 H 0.000006 -0.000005 -0.000044 0.000408 8 H -0.000044 0.000392 0.000006 -0.000007 9 H 0.000442 -0.000001 -0.002734 0.000921 10 H -0.000025 -0.000024 0.000379 -0.000768 11 H 0.000387 -0.000787 -0.000025 -0.000024 12 H -0.002745 0.000905 0.000418 0.000000 13 H 0.570872 -0.042386 -0.008118 0.004841 14 H -0.042386 0.553213 0.004818 -0.007942 15 H -0.008118 0.004818 0.570346 -0.042362 16 H 0.004841 -0.007942 -0.042362 0.553406 Mulliken atomic charges: 1 1 C -0.336943 2 C -0.079626 3 C -0.079754 4 C -0.336935 5 C -0.297754 6 C -0.297261 7 H 0.120502 8 H 0.120464 9 H 0.155780 10 H 0.140260 11 H 0.140242 12 H 0.155919 13 H 0.145067 14 H 0.152421 15 H 0.145455 16 H 0.152164 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040903 2 C 0.040876 3 C 0.040710 4 C -0.040774 5 C -0.000266 6 C 0.000358 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.2313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= -0.0043 Z= 0.0056 Tot= 0.3941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6328 YY= -35.6288 ZZ= -36.7023 XY= 0.0293 XZ= 2.5933 YZ= -0.0172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9782 YY= 2.0259 ZZ= 0.9523 XY= 0.0293 XZ= 2.5933 YZ= -0.0172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6085 YYY= -0.0336 ZZZ= 0.1702 XYY= 1.1149 XXY= -0.0018 XXZ= -1.8617 XZZ= 1.1726 YZZ= 0.0038 YYZ= -1.1665 XYZ= -0.0110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2236 YYYY= -313.5431 ZZZZ= -102.5999 XXXY= 0.1481 XXXZ= 16.8581 YYYX= 0.1088 YYYZ= -0.1465 ZZZX= 2.7391 ZZZY= 0.0216 XXYY= -122.2950 XXZZ= -82.8612 YYZZ= -71.9606 XXYZ= -0.0652 YYXZ= 4.1435 ZZXY= 0.0250 N-N= 2.239772568570D+02 E-N=-9.900796709067D+02 KE= 2.321605303418D+02 B after Tr= 2.359948 0.642071 1.536410 Rot= -0.559095 0.652373 0.480301 -0.176447 Ang= 247.99 deg. 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=1.38266589 B2=1.40716684 B3=1.38314222 B4=2.27129918 B5=1.38587791 B6=1.08907365 B7=1.08909345 B8=1.08400674 B9=1.0872706 B10=1.08731248 B11=1.08399395 B12=1.08635208 B13=1.08415313 B14=1.08626669 B15=1.08416018 A1=122.02759893 A2=122.03808158 A3=102.38475577 A4=109.14153546 A5=118.66770601 A6=117.89941592 A7=120.64496326 A8=120.0583835 A9=120.0025251 A10=120.65488987 A11=91.07095328 A12=91.15838102 A13=120.02811728 A14=120.06319713 D1=0.02663895 D2=57.84259522 D3=-48.95947013 D4=108.29158089 D5=166.35892037 D6=33.02336218 D7=-172.81647286 D8=172.83659102 D9=-33.1989584 D10=-171.28999568 D11=73.53002964 D12=-103.03608632 D13=102.52182991 1\1\GINC-CX1-7-36-2\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\20-Mar-2011\ 0\\# opt=(qst2,noeigen) freq b3lyp/6-31g(d) geom=connectivity\\Title C ard Required\\0,1\C,0.0766793625,0.0084519871,0.0961936737\C,-0.040625 9435,-0.2104625951,1.456370441\C,1.0802024116,-0.2417529219,2.30659584 26\C,2.3661071752,-0.0548757542,1.8326672862\C,2.2325085347,1.99097149 63,0.8551907331\C,1.123171104,2.0265177733,0.0252723652\H,-1.026094069 5,-0.1375619778,1.9142126437\H,0.9067107155,-0.1912316966,3.3805943392 \H,0.9439471212,-0.34761206,-0.4479897852\H,-0.8141000812,0.1425705627 ,-0.5126425424\H,3.1956319426,0.0306957686,2.5303882979\H,2.6453158708 ,-0.3964972857,0.8425258258\H,3.2249377467,1.8746510625,0.4289107145\H ,2.2013144068,2.476234945,1.8241769632\H,1.2462071236,1.9408963086,-1. 0506023607\H,0.2199872304,2.5324645636,0.347266205\\Version=EM64L-G09R evB.01\State=1-A\HF=-234.5438935\RMSD=9.611e-09\RMSF=6.992e-05\Dipole= 0.060591,0.1202306,-0.0769428\Quadrupole=1.4658109,-2.963764,1.4979531 ,-0.6686745,0.0276655,0.7200192\PG=C01 [X(C6H10)]\\@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 19 minutes 8.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 13:45:00 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0766793625,0.0084519871,0.0961936737 C,0,-0.0406259435,-0.2104625951,1.456370441 C,0,1.0802024116,-0.2417529219,2.3065958426 C,0,2.3661071752,-0.0548757542,1.8326672862 C,0,2.2325085347,1.9909714963,0.8551907331 C,0,1.123171104,2.0265177733,0.0252723652 H,0,-1.0260940695,-0.1375619778,1.9142126437 H,0,0.9067107155,-0.1912316966,3.3805943392 H,0,0.9439471212,-0.34761206,-0.4479897852 H,0,-0.8141000812,0.1425705627,-0.5126425424 H,0,3.1956319426,0.0306957686,2.5303882979 H,0,2.6453158708,-0.3964972857,0.8425258258 H,0,3.2249377467,1.8746510625,0.4289107145 H,0,2.2013144068,2.476234945,1.8241769632 H,0,1.2462071236,1.9408963086,-1.0506023607 H,0,0.2199872304,2.5324645636,0.347266205 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3827 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.084 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4072 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(4,5) 2.2713 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.084 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.5365 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3859 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.4229 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0864 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.4275 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.0863 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(1,6) 2.2744 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 120.645 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.0584 calculate D2E/DX2 analytically ! ! A3 A(9,1,10) 114.5117 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.0276 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.6677 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.9189 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.0381 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 117.8994 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 118.6678 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 102.3848 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.0025 calculate D2E/DX2 analytically ! ! A12 A(3,4,12) 120.6549 calculate D2E/DX2 analytically ! ! A13 A(3,4,14) 94.334 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 104.4861 calculate D2E/DX2 analytically ! ! A15 A(11,4,12) 114.4835 calculate D2E/DX2 analytically ! ! A16 A(11,4,14) 88.4632 calculate D2E/DX2 analytically ! ! A17 A(12,4,14) 109.1571 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 109.1415 calculate D2E/DX2 analytically ! ! A19 A(4,5,13) 91.071 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 99.1211 calculate D2E/DX2 analytically ! ! A21 A(6,5,13) 119.935 calculate D2E/DX2 analytically ! ! A22 A(6,5,14) 120.0473 calculate D2E/DX2 analytically ! ! A23 A(12,5,13) 74.7398 calculate D2E/DX2 analytically ! ! A24 A(12,5,14) 116.7835 calculate D2E/DX2 analytically ! ! A25 A(13,5,14) 115.1458 calculate D2E/DX2 analytically ! ! A26 A(5,6,9) 98.6712 calculate D2E/DX2 analytically ! ! A27 A(5,6,15) 120.0281 calculate D2E/DX2 analytically ! ! A28 A(5,6,16) 120.0632 calculate D2E/DX2 analytically ! ! A29 A(9,6,15) 74.8217 calculate D2E/DX2 analytically ! ! A30 A(9,6,16) 116.9244 calculate D2E/DX2 analytically ! ! A31 A(15,6,16) 115.1696 calculate D2E/DX2 analytically ! ! A32 A(1,9,6) 68.8963 calculate D2E/DX2 analytically ! ! A33 A(2,1,6) 102.134 calculate D2E/DX2 analytically ! ! A34 A(6,1,9) 84.7026 calculate D2E/DX2 analytically ! ! A35 A(6,1,10) 104.4809 calculate D2E/DX2 analytically ! ! A36 A(5,4,12) 84.6016 calculate D2E/DX2 analytically ! ! A37 A(4,5,14) 91.1584 calculate D2E/DX2 analytically ! ! A38 A(1,6,5) 109.0794 calculate D2E/DX2 analytically ! ! A39 A(1,6,15) 90.7484 calculate D2E/DX2 analytically ! ! A40 A(1,6,16) 91.2322 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 33.0234 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -160.6991 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -172.8165 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,7) -6.539 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,6) -100.9781 calculate D2E/DX2 analytically ! ! D6 D(10,1,9,6) 103.5165 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0266 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 166.3589 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -166.3489 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,8) -0.0167 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 57.8426 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,11) 172.8366 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) -33.199 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 82.1088 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) -108.3888 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) 6.6052 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,12) 160.5697 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,14) -84.1225 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -48.9595 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,13) -171.29 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -174.7974 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,13) 62.8721 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,9) -25.6136 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,15) -103.0361 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,16) 102.5218 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,9) -0.321 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,15) -77.7435 calculate D2E/DX2 analytically ! ! D28 D(12,5,6,16) 127.8144 calculate D2E/DX2 analytically ! ! D29 D(13,5,6,9) 77.2541 calculate D2E/DX2 analytically ! ! D30 D(13,5,6,15) -0.1684 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,16) -154.6105 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,9) -128.6458 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,15) 153.9318 calculate D2E/DX2 analytically ! ! D34 D(14,5,6,16) -0.5103 calculate D2E/DX2 analytically ! ! D35 D(5,6,9,1) 115.8758 calculate D2E/DX2 analytically ! ! D36 D(15,6,9,1) -125.2339 calculate D2E/DX2 analytically ! ! D37 D(16,6,9,1) -14.3504 calculate D2E/DX2 analytically ! ! D38 D(6,1,2,3) -57.9859 calculate D2E/DX2 analytically ! ! D39 D(6,1,2,7) 108.2916 calculate D2E/DX2 analytically ! ! D40 D(2,1,6,5) 49.9957 calculate D2E/DX2 analytically ! ! D41 D(2,1,6,15) 172.277 calculate D2E/DX2 analytically ! ! D42 D(2,1,6,16) -72.5271 calculate D2E/DX2 analytically ! ! D43 D(9,1,6,5) -70.2471 calculate D2E/DX2 analytically ! ! D44 D(9,1,6,15) 52.0342 calculate D2E/DX2 analytically ! ! D45 D(9,1,6,16) 167.2301 calculate D2E/DX2 analytically ! ! D46 D(10,1,6,5) 175.775 calculate D2E/DX2 analytically ! ! D47 D(10,1,6,15) -61.9437 calculate D2E/DX2 analytically ! ! D48 D(10,1,6,16) 53.2522 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,14) 73.53 calculate D2E/DX2 analytically ! ! D50 D(11,4,5,14) -52.3079 calculate D2E/DX2 analytically ! ! D51 D(12,4,5,6) 71.2782 calculate D2E/DX2 analytically ! ! D52 D(12,4,5,13) -51.0523 calculate D2E/DX2 analytically ! ! D53 D(12,4,5,14) -166.2323 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,1) -0.5688 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,1) 102.2989 calculate D2E/DX2 analytically ! ! D56 D(14,5,6,1) -103.601 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 0.076679 0.008452 0.096194 2 6 0 -0.040626 -0.210463 1.456370 3 6 0 1.080202 -0.241753 2.306596 4 6 0 2.366107 -0.054876 1.832667 5 6 0 2.232509 1.990971 0.855191 6 6 0 1.123171 2.026518 0.025272 7 1 0 -1.026094 -0.137562 1.914213 8 1 0 0.906711 -0.191232 3.380594 9 1 0 0.943947 -0.347612 -0.447990 10 1 0 -0.814100 0.142571 -0.512643 11 1 0 3.195632 0.030696 2.530388 12 1 0 2.645316 -0.396497 0.842526 13 1 0 3.224938 1.874651 0.428911 14 1 0 2.201314 2.476235 1.824177 15 1 0 1.246207 1.940896 -1.050602 16 1 0 0.219987 2.532465 0.347266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382666 0.000000 3 C 2.440397 1.407167 0.000000 4 C 2.874166 2.440936 1.383142 0.000000 5 C 3.025568 3.221004 2.901628 2.271299 0.000000 6 C 2.274371 2.899404 3.217349 3.023866 1.385878 7 H 2.131343 1.089074 2.145065 3.394189 4.033692 8 H 3.393540 2.144867 1.089093 2.131785 3.591297 9 H 1.084007 2.148204 2.759984 2.703633 2.971135 10 H 1.087271 2.144739 3.418215 3.956410 3.816985 11 H 3.956471 3.418338 2.144610 1.087312 2.752558 12 H 2.705345 2.761467 2.148727 1.083994 2.422927 13 H 3.674906 4.008401 3.550318 2.535980 1.086352 14 H 3.686455 3.518511 2.979443 2.536484 1.084153 15 H 2.533235 3.545306 4.007779 3.681104 2.146473 16 H 2.540515 2.970131 3.503602 3.675130 2.145098 6 7 8 9 10 6 C 0.000000 7 H 3.587573 0.000000 8 H 4.027835 2.426704 0.000000 9 H 2.427466 3.083048 3.831957 0.000000 10 H 2.755291 2.452150 4.269650 1.826250 0.000000 11 H 3.814971 4.269772 2.451788 3.752857 5.034928 12 H 2.975875 3.833381 3.083289 2.135995 3.754282 13 H 2.145556 4.932180 4.284213 3.303078 4.494491 14 H 2.144923 4.154059 3.348703 3.836382 4.472073 15 H 1.086267 4.274748 4.929172 2.385744 2.787157 16 H 1.084160 3.337227 4.134149 3.074312 2.742330 11 12 13 14 15 11 H 0.000000 12 H 1.825985 0.000000 13 H 2.795932 2.380158 0.000000 14 H 2.732776 3.068121 1.832069 0.000000 15 H 4.502512 3.317356 2.471583 3.076227 0.000000 16 H 4.458624 3.834882 3.077192 2.471859 1.832244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.454756 -1.434710 0.491708 2 6 0 -1.326303 -0.698059 -0.289008 3 6 0 -1.319247 0.709089 -0.290801 4 6 0 -0.439782 1.439414 0.487818 5 6 0 1.581497 0.685856 -0.223084 6 6 0 1.572531 -0.699967 -0.231496 7 1 0 -1.876357 -1.206243 -1.079748 8 1 0 -1.864069 1.220427 -1.083157 9 1 0 -0.131621 -1.065187 1.458200 10 1 0 -0.406865 -2.515470 0.382975 11 1 0 -0.382233 2.519393 0.375649 12 1 0 -0.121957 1.070786 1.456396 13 1 0 2.085074 1.219867 0.577793 14 1 0 1.483879 1.235003 -1.152759 15 1 0 2.070916 -1.251615 0.560509 16 1 0 1.459598 -1.236697 -1.166681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3409243 3.4569548 2.2551148 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9772568570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=19757727. SCF Done: E(RB3LYP) = -234.543893487 A.U. after 1 cycles Convg = 0.6976D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.22D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.03D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.18D-05 1.87D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.85D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.32D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.79D-14 2.20D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 69.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18527 -10.18525 -10.18097 -10.18037 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80030 -0.73935 -0.71081 -0.61714 Alpha occ. eigenvalues -- -0.57580 -0.51484 -0.48501 -0.45841 -0.42160 Alpha occ. eigenvalues -- -0.40128 -0.39989 -0.36123 -0.35002 -0.33750 Alpha occ. eigenvalues -- -0.33507 -0.22108 -0.21899 Alpha virt. eigenvalues -- -0.00863 0.01955 0.09618 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14386 0.14676 0.15215 0.17262 0.20353 Alpha virt. eigenvalues -- 0.20554 0.23980 0.24994 0.29347 0.32429 Alpha virt. eigenvalues -- 0.36487 0.43185 0.46593 0.50496 0.52396 Alpha virt. eigenvalues -- 0.55570 0.57717 0.58419 0.61574 0.62719 Alpha virt. eigenvalues -- 0.64311 0.65787 0.67233 0.67564 0.73035 Alpha virt. eigenvalues -- 0.74518 0.82096 0.85463 0.86432 0.86468 Alpha virt. eigenvalues -- 0.86720 0.88488 0.89383 0.93859 0.95404 Alpha virt. eigenvalues -- 0.96136 0.98963 1.00741 1.05965 1.07012 Alpha virt. eigenvalues -- 1.11160 1.16087 1.23216 1.28873 1.38653 Alpha virt. eigenvalues -- 1.39805 1.49557 1.52936 1.60921 1.61208 Alpha virt. eigenvalues -- 1.73974 1.76520 1.82981 1.92075 1.93243 Alpha virt. eigenvalues -- 1.96121 1.97571 1.99295 2.03552 2.05338 Alpha virt. eigenvalues -- 2.09042 2.13032 2.19550 2.19785 2.25221 Alpha virt. eigenvalues -- 2.27790 2.27849 2.43203 2.52866 2.57671 Alpha virt. eigenvalues -- 2.60469 2.60931 2.67148 2.70074 2.87026 Alpha virt. eigenvalues -- 3.05013 4.12031 4.22883 4.27922 4.28745 Alpha virt. eigenvalues -- 4.43237 4.53687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097506 0.564836 -0.043109 -0.030609 -0.014124 0.090353 2 C 0.564836 4.788639 0.546222 -0.042997 -0.022064 -0.013529 3 C -0.043109 0.546222 4.789545 0.564613 -0.013669 -0.022285 4 C -0.030609 -0.042997 0.564613 5.097629 0.090398 -0.014214 5 C -0.014124 -0.022064 -0.013669 0.090398 5.023144 0.570459 6 C 0.090353 -0.013529 -0.022285 -0.014214 0.570459 5.022783 7 H -0.059654 0.369510 -0.045311 0.006653 -0.000098 0.000593 8 H 0.006659 -0.045311 0.369504 -0.059593 0.000601 -0.000102 9 H 0.370639 -0.029631 -0.013434 0.005843 -0.006341 -0.013299 10 H 0.362294 -0.026906 0.005473 0.000389 0.000931 -0.004564 11 H 0.000390 0.005470 -0.026924 0.362281 -0.004612 0.000941 12 H 0.005834 -0.013379 -0.029605 0.370675 -0.013447 -0.006324 13 H 0.000842 0.000518 0.000334 -0.008532 0.376751 -0.038211 14 H 0.000618 0.000445 -0.002584 -0.007069 0.382288 -0.034303 15 H -0.008537 0.000293 0.000521 0.000881 -0.038144 0.376847 16 H -0.006995 -0.002488 0.000463 0.000585 -0.034321 0.382117 7 8 9 10 11 12 1 C -0.059654 0.006659 0.370639 0.362294 0.000390 0.005834 2 C 0.369510 -0.045311 -0.029631 -0.026906 0.005470 -0.013379 3 C -0.045311 0.369504 -0.013434 0.005473 -0.026924 -0.029605 4 C 0.006653 -0.059593 0.005843 0.000389 0.362281 0.370675 5 C -0.000098 0.000601 -0.006341 0.000931 -0.004612 -0.013447 6 C 0.000593 -0.000102 -0.013299 -0.004564 0.000941 -0.006324 7 H 0.617472 -0.008006 0.005459 -0.007314 -0.000159 -0.000012 8 H -0.008006 0.617473 -0.000012 -0.000159 -0.007316 0.005450 9 H 0.005459 -0.000012 0.564482 -0.043160 -0.000092 0.005137 10 H -0.007314 -0.000159 -0.043160 0.573291 -0.000007 -0.000092 11 H -0.000159 -0.007316 -0.000092 -0.000007 0.573385 -0.043151 12 H -0.000012 0.005450 0.005137 -0.000092 -0.043151 0.564417 13 H 0.000006 -0.000044 0.000442 -0.000025 0.000387 -0.002745 14 H -0.000005 0.000392 -0.000001 -0.000024 -0.000787 0.000905 15 H -0.000044 0.000006 -0.002734 0.000379 -0.000025 0.000418 16 H 0.000408 -0.000007 0.000921 -0.000768 -0.000024 0.000000 13 14 15 16 1 C 0.000842 0.000618 -0.008537 -0.006995 2 C 0.000518 0.000445 0.000293 -0.002488 3 C 0.000334 -0.002584 0.000521 0.000463 4 C -0.008532 -0.007069 0.000881 0.000585 5 C 0.376751 0.382288 -0.038144 -0.034321 6 C -0.038211 -0.034303 0.376847 0.382117 7 H 0.000006 -0.000005 -0.000044 0.000408 8 H -0.000044 0.000392 0.000006 -0.000007 9 H 0.000442 -0.000001 -0.002734 0.000921 10 H -0.000025 -0.000024 0.000379 -0.000768 11 H 0.000387 -0.000787 -0.000025 -0.000024 12 H -0.002745 0.000905 0.000418 0.000000 13 H 0.570872 -0.042386 -0.008118 0.004841 14 H -0.042386 0.553213 0.004818 -0.007942 15 H -0.008118 0.004818 0.570346 -0.042362 16 H 0.004841 -0.007942 -0.042362 0.553407 Mulliken atomic charges: 1 1 C -0.336942 2 C -0.079627 3 C -0.079753 4 C -0.336935 5 C -0.297753 6 C -0.297262 7 H 0.120502 8 H 0.120464 9 H 0.155780 10 H 0.140260 11 H 0.140242 12 H 0.155919 13 H 0.145067 14 H 0.152421 15 H 0.145455 16 H 0.152164 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040902 2 C 0.040875 3 C 0.040711 4 C -0.040775 5 C -0.000265 6 C 0.000357 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.066223 2 C -0.059735 3 C -0.061326 4 C 0.067313 5 C -0.008178 6 C -0.008420 7 H 0.005081 8 H 0.005103 9 H -0.004414 10 H 0.002171 11 H 0.002068 12 H -0.004368 13 H 0.003886 14 H -0.004923 15 H 0.004888 16 H -0.005369 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.063980 2 C -0.054654 3 C -0.056223 4 C 0.065013 5 C -0.009215 6 C -0.008901 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): = 615.2313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= -0.0043 Z= 0.0056 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6329 YY= -35.6288 ZZ= -36.7023 XY= 0.0293 XZ= 2.5933 YZ= -0.0172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9782 YY= 2.0259 ZZ= 0.9523 XY= 0.0293 XZ= 2.5933 YZ= -0.0172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6085 YYY= -0.0336 ZZZ= 0.1702 XYY= 1.1149 XXY= -0.0018 XXZ= -1.8617 XZZ= 1.1726 YZZ= 0.0037 YYZ= -1.1665 XYZ= -0.0110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2237 YYYY= -313.5431 ZZZZ= -102.5999 XXXY= 0.1481 XXXZ= 16.8581 YYYX= 0.1088 YYYZ= -0.1465 ZZZX= 2.7391 ZZZY= 0.0216 XXYY= -122.2950 XXZZ= -82.8612 YYZZ= -71.9606 XXYZ= -0.0652 YYXZ= 4.1435 ZZXY= 0.0250 N-N= 2.239772568570D+02 E-N=-9.900796634179D+02 KE= 2.321605279276D+02 Exact polarizability: 76.079 0.062 80.743 6.807 -0.044 50.518 Approx polarizability: 130.570 0.106 137.836 12.419 -0.067 74.206 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -524.4198 -8.0438 -0.0010 -0.0007 -0.0004 6.9326 Low frequencies --- 19.0318 135.6765 203.6464 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -524.4196 135.6334 203.6330 Red. masses -- 8.2371 2.1680 3.9440 Frc consts -- 1.3347 0.0235 0.0964 IR Inten -- 5.7571 0.7204 0.9965 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.12 -0.11 0.09 0.06 0.05 0.22 0.12 -0.11 2 6 0.01 0.07 -0.02 0.02 -0.02 0.04 0.10 0.05 -0.06 3 6 0.01 -0.07 -0.02 -0.02 -0.02 -0.04 -0.10 0.05 0.06 4 6 0.36 -0.12 -0.11 -0.09 0.06 -0.05 -0.22 0.12 0.11 5 6 -0.38 0.11 0.12 0.09 -0.05 0.16 0.06 -0.16 -0.12 6 6 -0.38 -0.10 0.12 -0.09 -0.04 -0.16 -0.06 -0.16 0.12 7 1 -0.09 -0.01 0.09 0.03 -0.09 0.08 0.20 0.04 -0.13 8 1 -0.09 0.01 0.09 -0.03 -0.09 -0.08 -0.21 0.04 0.13 9 1 -0.18 -0.03 0.14 0.10 0.13 0.02 0.00 0.06 -0.01 10 1 0.24 0.10 -0.06 0.10 0.06 0.13 0.31 0.13 -0.15 11 1 0.24 -0.10 -0.06 -0.10 0.06 -0.13 -0.31 0.13 0.15 12 1 -0.18 0.03 0.14 -0.09 0.13 -0.02 0.00 0.07 0.01 13 1 0.08 -0.05 -0.06 0.06 -0.29 0.35 0.04 -0.02 -0.20 14 1 0.13 -0.04 -0.03 0.21 0.20 0.29 -0.08 -0.29 -0.18 15 1 0.09 0.05 -0.06 -0.06 -0.29 -0.35 -0.04 -0.02 0.21 16 1 0.12 0.03 -0.02 -0.20 0.20 -0.29 0.08 -0.29 0.18 4 5 6 A A A Frequencies -- 284.3240 377.1768 404.5409 Red. masses -- 2.7217 2.5729 2.8918 Frc consts -- 0.1296 0.2157 0.2788 IR Inten -- 0.3292 0.1094 2.3225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.16 0.02 0.22 0.03 -0.04 -0.04 0.02 2 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 0.02 -0.06 -0.05 3 6 0.15 0.00 -0.09 -0.10 0.00 -0.05 -0.02 -0.06 0.05 4 6 -0.05 -0.04 0.16 0.01 -0.22 0.03 0.04 -0.05 -0.03 5 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 0.25 0.10 -0.07 6 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 -0.24 0.10 0.07 7 1 0.37 -0.03 -0.22 -0.15 -0.12 0.07 0.14 -0.02 -0.16 8 1 0.37 0.03 -0.22 -0.15 0.12 0.06 -0.15 -0.02 0.16 9 1 -0.14 0.14 0.16 0.00 0.47 -0.06 -0.29 -0.08 0.13 10 1 -0.03 0.03 0.27 0.06 0.20 0.33 0.12 -0.02 -0.07 11 1 -0.04 -0.03 0.28 0.06 -0.20 0.33 -0.12 -0.03 0.08 12 1 -0.14 -0.14 0.15 -0.01 -0.47 -0.06 0.29 -0.10 -0.13 13 1 0.01 0.00 -0.14 0.04 0.01 0.02 0.31 0.04 -0.07 14 1 -0.26 0.01 -0.05 0.10 0.01 -0.01 0.35 0.08 -0.09 15 1 0.01 0.00 -0.14 0.04 -0.01 0.01 -0.30 0.04 0.06 16 1 -0.27 0.00 -0.05 0.11 -0.01 -0.01 -0.35 0.09 0.10 7 8 9 A A A Frequencies -- 490.1580 591.1780 623.7978 Red. masses -- 2.5065 2.0017 1.0934 Frc consts -- 0.3548 0.4122 0.2507 IR Inten -- 0.6078 0.0126 1.6455 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.09 0.03 -0.07 0.06 0.00 0.00 0.02 2 6 -0.14 0.00 0.14 0.11 0.11 0.11 0.02 0.00 0.01 3 6 0.14 -0.01 -0.14 -0.10 0.11 -0.11 0.02 0.00 0.01 4 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 0.02 5 6 0.09 0.03 -0.05 0.00 0.00 0.00 -0.02 0.00 -0.05 6 6 -0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 7 1 -0.40 -0.04 0.34 0.21 0.01 0.10 0.04 0.00 0.00 8 1 0.40 -0.04 -0.34 -0.21 0.02 -0.10 0.04 -0.01 0.00 9 1 0.31 -0.09 -0.15 0.07 -0.47 0.21 0.02 0.02 0.00 10 1 -0.06 -0.03 -0.09 -0.13 -0.04 -0.33 -0.02 -0.01 0.06 11 1 0.06 -0.03 0.09 0.12 -0.04 0.33 -0.02 0.01 0.06 12 1 -0.31 -0.09 0.14 -0.08 -0.48 -0.21 0.02 -0.03 0.00 13 1 0.09 0.06 -0.07 -0.02 -0.01 0.02 -0.44 -0.05 0.24 14 1 0.02 0.00 -0.06 0.03 0.00 0.00 0.47 0.06 -0.07 15 1 -0.08 0.06 0.07 0.02 -0.01 -0.02 -0.45 0.06 0.25 16 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 -0.06 -0.08 10 11 12 A A A Frequencies -- 696.6587 782.2622 814.8741 Red. masses -- 1.2073 1.5042 1.1175 Frc consts -- 0.3452 0.5423 0.4372 IR Inten -- 24.2022 0.5183 0.1558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.01 -0.04 -0.02 0.00 0.01 -0.02 2 6 -0.07 0.00 0.04 0.12 0.03 -0.06 0.02 -0.03 0.01 3 6 -0.07 0.00 0.04 -0.12 0.03 0.06 0.02 0.03 0.01 4 6 0.00 -0.04 0.01 -0.01 -0.04 0.02 0.00 -0.01 -0.03 5 6 0.02 0.00 -0.02 0.04 0.01 -0.01 -0.02 -0.04 0.02 6 6 0.02 0.00 -0.02 -0.04 0.02 0.01 -0.02 0.04 0.02 7 1 0.37 0.05 -0.29 -0.12 -0.02 0.14 0.03 -0.02 0.00 8 1 0.37 -0.05 -0.29 0.12 -0.02 -0.14 0.03 0.02 0.01 9 1 -0.19 -0.11 0.14 0.31 0.13 -0.19 0.31 0.14 -0.19 10 1 0.32 0.09 -0.28 -0.42 -0.10 0.31 0.28 0.03 -0.07 11 1 0.32 -0.09 -0.28 0.42 -0.10 -0.31 0.27 -0.04 -0.06 12 1 -0.19 0.11 0.14 -0.30 0.13 0.18 0.31 -0.15 -0.19 13 1 -0.02 0.01 0.00 0.10 0.01 -0.05 -0.33 0.14 0.09 14 1 0.02 0.00 -0.01 0.02 -0.02 -0.03 -0.34 -0.05 0.06 15 1 -0.02 -0.01 0.00 -0.11 0.01 0.05 -0.34 -0.13 0.09 16 1 0.02 0.00 -0.01 -0.02 -0.01 0.03 -0.33 0.05 0.06 13 14 15 A A A Frequencies -- 855.1974 910.0716 951.6850 Red. masses -- 1.0297 1.1534 1.3766 Frc consts -- 0.4437 0.5629 0.7346 IR Inten -- 0.2519 13.8889 17.0258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.02 -0.09 -0.03 2 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 3 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 4 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 5 6 -0.01 -0.01 -0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 6 6 -0.02 0.01 -0.03 0.07 0.01 -0.02 -0.02 -0.01 0.01 7 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 8 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 9 1 0.07 0.03 -0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 10 1 0.08 0.01 -0.03 0.27 0.04 -0.16 0.08 -0.13 0.42 11 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.08 0.13 0.43 12 1 0.07 -0.03 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 13 1 0.12 -0.43 0.18 0.34 -0.12 -0.14 0.13 -0.04 -0.05 14 1 -0.08 0.43 0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 15 1 0.13 0.43 0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 16 1 -0.08 -0.43 0.24 -0.36 -0.12 0.11 0.09 0.04 -0.03 16 17 18 A A A Frequencies -- 971.5520 984.3525 992.7017 Red. masses -- 1.2861 1.3145 1.1351 Frc consts -- 0.7152 0.7504 0.6591 IR Inten -- 0.1636 2.7089 2.0201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.05 0.06 0.00 -0.04 -0.04 -0.01 0.02 2 6 0.00 -0.05 -0.06 -0.04 -0.01 0.05 0.00 0.00 0.01 3 6 0.00 0.05 -0.06 0.04 -0.01 -0.05 0.00 0.00 -0.01 4 6 -0.01 0.07 0.05 -0.06 0.01 0.04 0.04 -0.01 -0.02 5 6 0.00 0.00 -0.01 -0.05 0.02 0.04 0.05 -0.01 0.04 6 6 0.00 0.00 -0.01 0.05 0.02 -0.04 -0.05 0.00 -0.04 7 1 -0.30 -0.07 0.16 0.25 0.03 -0.18 0.11 -0.01 -0.06 8 1 -0.30 0.07 0.16 -0.25 0.04 0.18 -0.12 0.00 0.06 9 1 -0.20 0.07 0.07 -0.22 -0.02 0.07 0.19 0.04 -0.08 10 1 0.55 -0.03 -0.01 -0.32 -0.04 0.19 0.15 0.01 -0.05 11 1 0.55 0.03 -0.01 0.32 -0.04 -0.18 -0.15 0.01 0.05 12 1 -0.20 -0.06 0.07 0.21 -0.02 -0.07 -0.19 0.05 0.08 13 1 0.04 -0.01 -0.03 0.39 -0.07 -0.17 0.29 0.05 -0.16 14 1 0.11 -0.04 -0.05 0.05 -0.07 -0.03 -0.53 0.00 0.11 15 1 0.06 0.01 -0.03 -0.39 -0.07 0.17 -0.28 0.06 0.15 16 1 0.10 0.04 -0.04 -0.05 -0.07 0.03 0.54 0.00 -0.12 19 20 21 A A A Frequencies -- 1010.8773 1016.7420 1110.4088 Red. masses -- 1.1858 1.1256 1.6498 Frc consts -- 0.7139 0.6856 1.1986 IR Inten -- 27.8765 5.4730 1.4980 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.03 -0.02 -0.02 -0.01 -0.07 0.02 -0.05 2 6 0.00 -0.01 0.01 -0.04 0.01 0.04 0.08 0.10 0.07 3 6 -0.01 0.01 0.01 0.04 0.01 -0.04 0.08 -0.10 0.06 4 6 0.06 0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 -0.05 5 6 0.05 0.00 -0.02 0.02 0.00 -0.03 -0.01 -0.01 0.00 6 6 0.05 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.01 0.00 7 1 -0.10 0.06 0.03 0.39 0.08 -0.31 -0.17 0.56 -0.04 8 1 -0.06 -0.07 -0.01 -0.40 0.08 0.31 -0.16 -0.53 -0.04 9 1 -0.46 0.01 0.14 0.32 0.10 -0.17 -0.19 0.26 -0.10 10 1 -0.08 -0.05 0.18 -0.01 -0.03 0.09 0.17 0.04 0.00 11 1 -0.09 0.06 0.20 0.01 -0.02 -0.07 0.14 -0.05 -0.03 12 1 -0.44 -0.02 0.13 -0.36 0.11 0.18 -0.17 -0.24 -0.10 13 1 -0.27 0.09 0.11 -0.23 0.03 0.10 0.08 -0.04 -0.03 14 1 -0.31 0.13 0.10 0.12 0.03 -0.03 0.06 -0.04 -0.02 15 1 -0.29 -0.09 0.12 0.20 0.02 -0.09 0.07 0.04 -0.03 16 1 -0.29 -0.13 0.09 -0.15 0.01 0.04 0.05 0.03 -0.02 22 23 24 A A A Frequencies -- 1114.6417 1255.4737 1260.7340 Red. masses -- 1.5300 1.4109 1.7926 Frc consts -- 1.1200 1.3102 1.6788 IR Inten -- 0.5002 0.0439 0.1191 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.00 0.02 0.00 0.02 0.00 -0.02 0.05 2 6 0.01 0.08 0.04 -0.01 0.00 -0.02 -0.04 0.04 -0.04 3 6 -0.02 0.09 -0.05 0.01 0.00 0.02 -0.04 -0.04 -0.04 4 6 -0.03 -0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 0.05 5 6 0.00 0.00 0.00 0.04 -0.01 0.13 0.02 0.16 0.00 6 6 0.00 0.00 0.00 -0.04 0.00 -0.12 0.02 -0.16 -0.01 7 1 -0.12 0.30 -0.01 -0.05 0.09 -0.05 -0.09 0.26 -0.15 8 1 0.13 0.34 0.02 0.06 0.10 0.06 -0.09 -0.26 -0.15 9 1 -0.21 0.20 -0.03 0.03 -0.06 0.04 0.26 -0.08 -0.01 10 1 0.38 -0.14 0.31 -0.01 0.00 0.01 0.07 -0.02 0.02 11 1 -0.39 -0.13 -0.31 0.01 0.00 -0.01 0.07 0.02 0.02 12 1 0.23 0.22 0.04 -0.05 -0.07 -0.04 0.27 0.08 -0.01 13 1 0.01 0.00 0.00 -0.14 0.44 -0.07 -0.07 0.38 -0.06 14 1 0.01 0.00 0.00 0.09 -0.46 -0.15 0.00 0.35 0.10 15 1 -0.01 -0.01 0.00 0.15 0.46 0.08 -0.07 -0.35 -0.06 16 1 -0.01 0.00 0.00 -0.10 -0.44 0.14 -0.01 -0.38 0.10 25 26 27 A A A Frequencies -- 1281.4825 1327.1004 1454.9614 Red. masses -- 1.4702 1.5033 1.2172 Frc consts -- 1.4225 1.5599 1.5182 IR Inten -- 0.2764 1.5238 0.8231 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.09 0.06 0.00 0.07 -0.01 0.00 -0.02 2 6 -0.05 -0.02 -0.08 -0.05 0.01 -0.06 -0.05 0.06 -0.06 3 6 0.05 -0.02 0.08 -0.05 -0.01 -0.06 0.05 0.06 0.05 4 6 -0.06 0.00 -0.09 0.06 0.00 0.06 0.01 0.00 0.02 5 6 -0.01 0.01 -0.02 0.01 -0.09 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.02 0.01 0.09 0.00 0.00 0.00 0.00 7 1 -0.23 0.42 -0.24 -0.21 0.42 -0.22 0.11 -0.34 0.09 8 1 0.23 0.42 0.24 -0.22 -0.41 -0.22 -0.12 -0.34 -0.09 9 1 0.25 -0.27 0.14 0.19 -0.23 0.12 0.10 -0.37 0.10 10 1 -0.05 -0.01 0.04 -0.03 -0.02 0.08 0.20 -0.05 0.40 11 1 0.05 -0.01 -0.04 -0.03 0.02 0.08 -0.20 -0.05 -0.40 12 1 -0.25 -0.27 -0.14 0.19 0.23 0.11 -0.10 -0.36 -0.10 13 1 0.08 -0.11 0.00 -0.05 -0.20 0.09 0.01 0.00 0.00 14 1 -0.02 0.09 0.03 -0.08 -0.21 -0.05 0.01 0.01 0.00 15 1 -0.08 -0.12 0.00 -0.05 0.20 0.09 -0.01 0.00 0.00 16 1 0.02 0.09 -0.03 -0.08 0.21 -0.05 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4950 1514.3904 1568.0902 Red. masses -- 1.1082 1.6308 1.4354 Frc consts -- 1.4545 2.2036 2.0795 IR Inten -- 1.1797 6.8898 2.5487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.02 -0.05 0.04 2 6 0.00 0.00 0.00 -0.02 0.16 -0.01 -0.02 0.05 -0.02 3 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 -0.02 -0.05 -0.02 4 6 0.00 0.00 0.00 -0.03 0.01 -0.04 0.03 0.05 0.04 5 6 0.01 0.07 0.00 0.02 0.01 0.00 0.02 0.10 -0.01 6 6 -0.01 0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 -0.01 7 1 0.00 -0.01 0.00 0.15 -0.22 0.13 0.04 -0.06 0.01 8 1 0.00 -0.01 0.00 0.15 0.22 0.13 0.04 0.06 0.01 9 1 -0.01 0.00 0.00 0.07 -0.30 0.05 -0.03 0.32 -0.09 10 1 0.00 0.00 0.00 0.27 -0.05 0.41 -0.09 -0.02 -0.25 11 1 0.00 0.00 0.00 0.27 0.05 0.41 -0.10 0.02 -0.26 12 1 0.01 0.00 0.00 0.08 0.30 0.05 -0.03 -0.32 -0.09 13 1 -0.02 -0.39 0.30 -0.03 -0.11 0.10 -0.03 -0.27 0.27 14 1 -0.19 -0.40 -0.24 -0.09 -0.10 -0.06 -0.19 -0.27 -0.20 15 1 0.02 -0.38 -0.31 -0.02 0.10 0.10 -0.03 0.26 0.27 16 1 0.19 -0.40 0.23 -0.08 0.11 -0.06 -0.18 0.27 -0.20 31 32 33 A A A Frequencies -- 1613.6841 1617.5712 3152.8887 Red. masses -- 2.4803 2.3716 1.0816 Frc consts -- 3.8053 3.6562 6.3347 IR Inten -- 1.3635 0.6270 4.0551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.05 -0.10 0.11 -0.10 0.00 0.01 0.00 2 6 0.05 -0.15 0.03 0.12 -0.12 0.11 -0.03 -0.03 -0.04 3 6 0.07 0.17 0.05 -0.10 -0.08 -0.10 0.03 -0.03 0.04 4 6 -0.07 -0.09 -0.07 0.09 0.09 0.09 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.09 0.11 -0.04 -0.10 0.38 -0.05 0.34 0.31 0.48 8 1 -0.11 -0.18 -0.05 0.08 0.36 0.04 -0.34 0.32 -0.49 9 1 0.05 -0.32 0.07 0.06 -0.42 0.04 0.02 0.03 0.05 10 1 0.06 0.06 0.18 0.16 0.08 0.35 0.01 -0.19 -0.02 11 1 0.09 -0.07 0.25 -0.15 0.07 -0.31 -0.01 -0.20 0.02 12 1 0.06 0.40 0.07 -0.05 -0.35 -0.02 -0.02 0.03 -0.06 13 1 0.04 -0.21 0.23 -0.01 -0.02 0.03 0.02 0.02 0.03 14 1 -0.11 -0.22 -0.21 -0.02 -0.02 -0.02 0.00 0.01 -0.02 15 1 0.04 0.21 0.23 0.02 0.02 0.01 -0.02 0.02 -0.03 16 1 -0.11 0.22 -0.21 0.00 0.02 -0.02 0.00 0.01 0.02 34 35 36 A A A Frequencies -- 3162.2518 3163.3223 3170.6017 Red. masses -- 1.0535 1.0646 1.0618 Frc consts -- 6.2070 6.2768 6.2888 IR Inten -- 3.1748 23.3181 26.6647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 -0.03 0.02 0.02 -0.03 0.03 2 6 -0.01 0.00 -0.01 0.02 0.02 0.02 -0.01 0.00 -0.01 3 6 0.00 0.00 0.01 0.02 -0.02 0.02 0.01 0.00 0.01 4 6 -0.01 -0.01 -0.01 0.01 0.03 0.02 -0.02 -0.03 -0.03 5 6 0.02 0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 6 6 -0.02 0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.07 0.06 0.09 -0.19 -0.18 -0.28 0.08 0.07 0.11 8 1 -0.04 0.03 -0.05 -0.19 0.18 -0.28 -0.09 0.08 -0.13 9 1 -0.03 -0.04 -0.10 -0.11 -0.13 -0.30 -0.12 -0.15 -0.35 10 1 -0.01 0.10 0.01 -0.02 0.48 0.06 -0.02 0.51 0.06 11 1 0.01 0.18 -0.02 -0.02 -0.47 0.06 0.03 0.51 -0.06 12 1 0.05 -0.06 0.15 -0.10 0.12 -0.28 0.12 -0.15 0.35 13 1 -0.26 -0.27 -0.43 0.01 0.01 0.02 0.09 0.09 0.14 14 1 0.05 -0.19 0.35 0.00 0.01 -0.02 -0.02 0.07 -0.13 15 1 0.23 -0.26 0.39 0.06 -0.06 0.10 -0.07 0.08 -0.12 16 1 -0.05 -0.17 -0.32 -0.01 -0.04 -0.08 0.02 0.06 0.11 37 38 39 A A A Frequencies -- 3174.5051 3177.6165 3239.2656 Red. masses -- 1.0665 1.0830 1.1143 Frc consts -- 6.3321 6.4431 6.8889 IR Inten -- 10.5250 7.6068 0.9834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 -0.02 -0.01 2 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 -0.03 0.02 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.02 0.02 5 6 -0.02 -0.04 0.00 0.00 0.01 0.00 -0.02 0.01 -0.06 6 6 -0.02 0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.06 7 1 0.09 0.09 0.14 0.28 0.26 0.40 0.01 0.01 0.02 8 1 0.09 -0.09 0.14 0.27 -0.26 0.39 -0.01 0.01 -0.02 9 1 -0.01 -0.01 -0.03 -0.09 -0.11 -0.26 0.06 0.06 0.16 10 1 0.00 -0.02 0.00 -0.01 0.29 0.03 -0.01 0.15 0.01 11 1 0.00 0.01 0.00 -0.02 -0.27 0.03 0.01 0.16 -0.02 12 1 -0.01 0.02 -0.04 -0.09 0.11 -0.25 -0.06 0.07 -0.18 13 1 0.24 0.25 0.39 -0.06 -0.06 -0.10 0.17 0.19 0.27 14 1 -0.04 0.19 -0.34 0.01 -0.05 0.09 0.06 -0.28 0.47 15 1 0.25 -0.28 0.41 -0.06 0.07 -0.10 -0.17 0.19 -0.27 16 1 -0.05 -0.20 -0.37 0.01 0.05 0.10 -0.06 -0.27 -0.46 40 41 42 A A A Frequencies -- 3244.9972 3247.4475 3263.5669 Red. masses -- 1.1144 1.1140 1.1167 Frc consts -- 6.9137 6.9220 7.0079 IR Inten -- 8.1861 16.0123 22.2181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.04 -0.01 -0.05 -0.04 0.00 0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.05 -0.05 0.01 -0.05 0.04 0.00 -0.01 0.01 5 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 0.07 6 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 0.07 7 1 0.04 0.03 0.06 0.03 0.03 0.05 0.00 0.00 -0.01 8 1 0.04 -0.04 0.06 -0.03 0.03 -0.05 0.00 0.00 -0.01 9 1 0.17 0.18 0.47 0.17 0.19 0.48 -0.02 -0.02 -0.06 10 1 -0.02 0.42 0.04 -0.02 0.40 0.04 0.00 -0.05 0.00 11 1 -0.03 -0.43 0.04 0.02 0.37 -0.03 0.00 0.05 0.00 12 1 0.17 -0.19 0.50 -0.16 0.18 -0.45 -0.02 0.02 -0.06 13 1 -0.01 -0.01 -0.01 -0.07 -0.08 -0.12 -0.19 -0.21 -0.31 14 1 -0.01 0.03 -0.05 -0.02 0.10 -0.17 -0.06 0.28 -0.47 15 1 -0.02 0.02 -0.03 0.07 -0.08 0.11 -0.19 0.22 -0.31 16 1 -0.01 -0.05 -0.08 0.02 0.09 0.16 -0.07 -0.28 -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 -- 415.75044 522.06097 800.28795 X 0.99977 0.00125 0.02154 Y -0.00125 1.00000 -0.00009 Z -0.02154 0.00006 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20833 0.16591 0.10823 Rotational constants (GHZ): 4.34092 3.45695 2.25511 1 imaginary frequencies ignored. Zero-point vibrational energy 369077.3 (Joules/Mol) 88.21160 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.15 292.98 409.08 542.67 582.04 (Kelvin) 705.23 850.57 897.50 1002.34 1125.50 1172.42 1230.44 1309.39 1369.26 1397.84 1416.26 1428.27 1454.43 1462.86 1597.63 1603.72 1806.34 1813.91 1843.77 1909.40 2093.36 2147.36 2178.87 2256.13 2321.73 2327.32 4536.30 4549.77 4551.31 4561.78 4567.40 4571.88 4660.57 4668.82 4672.35 4695.54 Zero-point correction= 0.140574 (Hartree/Particle) Thermal correction to Energy= 0.146993 Thermal correction to Enthalpy= 0.147937 Thermal correction to Gibbs Free Energy= 0.111005 Sum of electronic and zero-point Energies= -234.403319 Sum of electronic and thermal Energies= -234.396900 Sum of electronic and thermal Enthalpies= -234.395956 Sum of electronic and thermal Free Energies= -234.432888 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.240 24.807 77.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.462 18.845 11.946 Vibration 1 0.613 1.918 2.865 Vibration 2 0.639 1.835 2.100 Vibration 3 0.683 1.703 1.508 Vibration 4 0.748 1.519 1.050 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.272 0.683 Vibration 7 0.949 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.873284D-51 -51.058845 -117.567334 Total V=0 0.398686D+14 13.600631 31.316610 Vib (Bot) 0.200268D-63 -63.698388 -146.670960 Vib (Bot) 1 0.150090D+01 0.176351 0.406062 Vib (Bot) 2 0.977819D+00 -0.009741 -0.022431 Vib (Bot) 3 0.674655D+00 -0.170918 -0.393554 Vib (Bot) 4 0.480310D+00 -0.318479 -0.733324 Vib (Bot) 5 0.439120D+00 -0.357417 -0.822982 Vib (Bot) 6 0.338224D+00 -0.470796 -1.084047 Vib (Bot) 7 0.254869D+00 -0.593683 -1.367006 Vib (V=0) 0.914296D+01 0.961087 2.212985 Vib (V=0) 1 0.208199D+01 0.318478 0.733324 Vib (V=0) 2 0.159824D+01 0.203642 0.468903 Vib (V=0) 3 0.133974D+01 0.127020 0.292474 Vib (V=0) 4 0.119332D+01 0.076758 0.176742 Vib (V=0) 5 0.116545D+01 0.066494 0.153109 Vib (V=0) 6 0.110365D+01 0.042832 0.098624 Vib (V=0) 7 0.106121D+01 0.025802 0.059411 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149192D+06 5.173747 11.912992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044511 0.000058700 -0.000196209 2 6 -0.000057125 -0.000038532 0.000134293 3 6 0.000143190 0.000064354 0.000061438 4 6 -0.000041772 -0.000171793 0.000043283 5 6 -0.000064309 0.000227174 -0.000009647 6 6 -0.000058505 -0.000045751 -0.000019878 7 1 -0.000011114 -0.000017924 0.000023737 8 1 0.000015757 -0.000008744 0.000002179 9 1 0.000002318 0.000045413 -0.000063883 10 1 -0.000015314 0.000000404 -0.000002064 11 1 0.000012498 0.000025300 -0.000020181 12 1 0.000011089 -0.000027249 -0.000010656 13 1 0.000003201 -0.000077077 0.000048817 14 1 -0.000022487 -0.000029472 0.000035335 15 1 0.000000658 -0.000105236 0.000007917 16 1 0.000037405 0.000100432 -0.000034481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227174 RMS 0.000069923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227726 RMS 0.000032632 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02465 0.00126 0.00499 0.00796 0.01060 Eigenvalues --- 0.01161 0.01310 0.01454 0.01527 0.01750 Eigenvalues --- 0.01865 0.01900 0.02214 0.02326 0.02560 Eigenvalues --- 0.03278 0.04047 0.04275 0.04653 0.05071 Eigenvalues --- 0.05187 0.05503 0.05615 0.06628 0.09869 Eigenvalues --- 0.12303 0.12392 0.15626 0.29176 0.30540 Eigenvalues --- 0.32661 0.34994 0.35396 0.35711 0.36001 Eigenvalues --- 0.36078 0.36096 0.36341 0.36811 0.44784 Eigenvalues --- 0.44949 0.50039 Eigenvectors required to have negative eigenvalues: R19 R8 R11 D1 D33 1 0.51044 0.44786 0.20678 -0.18289 0.18287 R16 D13 A32 D2 D31 1 0.18171 0.17936 0.17066 -0.15865 -0.15456 Angle between quadratic step and forces= 70.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00404186 RMS(Int)= 0.00001248 Iteration 2 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61286 0.00023 0.00000 0.00074 0.00074 2.61360 R2 2.04848 0.00000 0.00000 0.00005 0.00005 2.04853 R3 2.05464 0.00001 0.00000 0.00007 0.00007 2.05471 R4 2.65916 0.00010 0.00000 0.00004 0.00005 2.65921 R5 2.05805 0.00002 0.00000 0.00003 0.00003 2.05809 R6 2.61376 -0.00008 0.00000 -0.00019 -0.00019 2.61357 R7 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R8 4.29213 0.00006 0.00000 0.00228 0.00227 4.29441 R9 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R10 2.04845 0.00000 0.00000 0.00007 0.00007 2.04852 R11 4.79326 0.00001 0.00000 0.00653 0.00654 4.79980 R12 2.61893 0.00004 0.00000 0.00018 0.00018 2.61911 R13 4.57867 0.00004 0.00000 0.00378 0.00378 4.58245 R14 2.05291 -0.00001 0.00000 -0.00013 -0.00013 2.05278 R15 2.04875 0.00002 0.00000 0.00007 0.00007 2.04882 R16 4.58725 -0.00002 0.00000 -0.00505 -0.00505 4.58219 R17 2.05275 0.00000 0.00000 0.00003 0.00003 2.05278 R18 2.04877 0.00000 0.00000 0.00006 0.00006 2.04883 R19 4.29794 -0.00002 0.00000 -0.00425 -0.00425 4.29368 A1 2.10565 -0.00001 0.00000 0.00024 0.00024 2.10589 A2 2.09541 0.00001 0.00000 -0.00057 -0.00057 2.09484 A3 1.99861 -0.00001 0.00000 -0.00045 -0.00045 1.99816 A4 2.12978 -0.00001 0.00000 0.00006 0.00006 2.12984 A5 2.07114 0.00002 0.00000 0.00002 0.00002 2.07116 A6 2.05807 -0.00001 0.00000 -0.00015 -0.00015 2.05793 A7 2.12997 0.00000 0.00000 -0.00007 -0.00008 2.12989 A8 2.05773 0.00001 0.00000 0.00019 0.00019 2.05793 A9 2.07114 -0.00001 0.00000 -0.00001 -0.00001 2.07114 A10 1.78695 0.00000 0.00000 -0.00196 -0.00197 1.78498 A11 2.09444 0.00000 0.00000 0.00042 0.00042 2.09486 A12 2.10583 0.00002 0.00000 0.00014 0.00014 2.10596 A13 1.64644 -0.00001 0.00000 -0.00452 -0.00452 1.64192 A14 1.82363 -0.00001 0.00000 -0.00020 -0.00019 1.82343 A15 1.99811 0.00000 0.00000 0.00005 0.00005 1.99816 A16 1.54397 -0.00001 0.00000 0.00247 0.00247 1.54645 A17 1.90515 -0.00001 0.00000 0.00102 0.00101 1.90616 A18 1.90488 0.00004 0.00000 -0.00047 -0.00049 1.90439 A19 1.58949 -0.00005 0.00000 -0.00494 -0.00494 1.58455 A20 1.72999 0.00003 0.00000 -0.00356 -0.00356 1.72643 A21 2.09326 0.00000 0.00000 0.00088 0.00088 2.09414 A22 2.09522 0.00001 0.00000 0.00011 0.00011 2.09533 A23 1.30445 -0.00004 0.00000 -0.00194 -0.00193 1.30253 A24 2.03826 -0.00003 0.00000 0.00290 0.00290 2.04116 A25 2.00967 0.00000 0.00000 0.00030 0.00030 2.00997 A26 1.72214 -0.00001 0.00000 0.00401 0.00400 1.72614 A27 2.09489 0.00002 0.00000 -0.00072 -0.00072 2.09417 A28 2.09550 -0.00003 0.00000 -0.00021 -0.00021 2.09529 A29 1.30589 -0.00004 0.00000 -0.00328 -0.00327 1.30261 A30 2.04072 0.00005 0.00000 0.00080 0.00079 2.04151 A31 2.01009 0.00000 0.00000 -0.00015 -0.00015 2.00993 A32 1.20247 0.00000 0.00000 0.00013 0.00013 1.20260 A33 1.78257 -0.00001 0.00000 0.00244 0.00243 1.78500 A34 1.47834 0.00000 0.00000 -0.00066 -0.00066 1.47768 A35 1.82353 0.00001 0.00000 -0.00010 -0.00009 1.82344 A36 1.47658 -0.00001 0.00000 0.00090 0.00090 1.47748 A37 1.59101 -0.00003 0.00000 0.00242 0.00243 1.59344 A38 1.90379 -0.00002 0.00000 0.00074 0.00072 1.90451 A39 1.58386 -0.00003 0.00000 0.00045 0.00045 1.58431 A40 1.59230 0.00005 0.00000 0.00134 0.00135 1.59366 D1 0.57637 0.00000 0.00000 0.00224 0.00225 0.57861 D2 -2.80473 -0.00001 0.00000 0.00190 0.00190 -2.80283 D3 -3.01622 0.00000 0.00000 0.00013 0.00014 -3.01608 D4 -0.11413 -0.00001 0.00000 -0.00021 -0.00021 -0.11434 D5 -1.76240 0.00001 0.00000 -0.00245 -0.00244 -1.76484 D6 1.80670 0.00000 0.00000 -0.00041 -0.00040 1.80630 D7 0.00046 -0.00002 0.00000 -0.00064 -0.00065 -0.00018 D8 2.90351 -0.00002 0.00000 -0.00011 -0.00012 2.90339 D9 -2.90334 -0.00002 0.00000 -0.00032 -0.00032 -2.90366 D10 -0.00029 -0.00002 0.00000 0.00021 0.00021 -0.00008 D11 1.00954 -0.00001 0.00000 0.00090 0.00090 1.01044 D12 3.01657 -0.00002 0.00000 -0.00058 -0.00058 3.01599 D13 -0.57943 0.00000 0.00000 0.00098 0.00098 -0.57846 D14 1.43307 -0.00001 0.00000 -0.00086 -0.00086 1.43221 D15 -1.89174 -0.00001 0.00000 0.00034 0.00034 -1.89140 D16 0.11528 -0.00003 0.00000 -0.00114 -0.00114 0.11414 D17 2.80247 0.00000 0.00000 0.00042 0.00042 2.80289 D18 -1.46822 -0.00001 0.00000 -0.00142 -0.00142 -1.46964 D19 -0.85450 -0.00004 0.00000 -0.00840 -0.00840 -0.86290 D20 -2.98957 -0.00003 0.00000 -0.00716 -0.00716 -2.99673 D21 -3.05079 -0.00003 0.00000 -0.00786 -0.00785 -3.05864 D22 1.09733 -0.00002 0.00000 -0.00661 -0.00661 1.09071 D23 -0.44704 -0.00001 0.00000 0.00714 0.00715 -0.43989 D24 -1.79832 0.00004 0.00000 0.00871 0.00872 -1.78960 D25 1.78934 0.00004 0.00000 0.01150 0.01150 1.80084 D26 -0.00560 -0.00001 0.00000 0.00523 0.00523 -0.00037 D27 -1.35688 0.00003 0.00000 0.00681 0.00680 -1.35008 D28 2.23078 0.00003 0.00000 0.00959 0.00959 2.24037 D29 1.34834 -0.00005 0.00000 0.00106 0.00106 1.34940 D30 -0.00294 0.00000 0.00000 0.00263 0.00263 -0.00031 D31 -2.69846 0.00000 0.00000 0.00542 0.00541 -2.69305 D32 -2.24529 -0.00001 0.00000 0.00437 0.00438 -2.24091 D33 2.68662 0.00004 0.00000 0.00594 0.00595 2.69257 D34 -0.00891 0.00003 0.00000 0.00873 0.00873 -0.00018 D35 2.02241 -0.00003 0.00000 -0.00735 -0.00735 2.01507 D36 -2.18574 0.00000 0.00000 -0.00908 -0.00908 -2.19483 D37 -0.25046 -0.00002 0.00000 -0.01077 -0.01077 -0.26123 D38 -1.01205 0.00001 0.00000 0.00152 0.00152 -1.01052 D39 1.89004 0.00000 0.00000 0.00117 0.00118 1.89122 D40 0.87259 -0.00003 0.00000 -0.00877 -0.00877 0.86382 D41 3.00680 -0.00002 0.00000 -0.00919 -0.00919 2.99761 D42 -1.26584 -0.00002 0.00000 -0.00929 -0.00929 -1.27513 D43 -1.22604 -0.00003 0.00000 -0.00893 -0.00893 -1.23497 D44 0.90817 -0.00002 0.00000 -0.00935 -0.00935 0.89882 D45 2.91872 -0.00001 0.00000 -0.00945 -0.00945 2.90926 D46 3.06785 -0.00002 0.00000 -0.00830 -0.00830 3.05955 D47 -1.08112 -0.00001 0.00000 -0.00872 -0.00872 -1.08984 D48 0.92943 -0.00001 0.00000 -0.00883 -0.00883 0.92060 D49 1.28334 -0.00002 0.00000 -0.00737 -0.00737 1.27597 D50 -0.91294 -0.00001 0.00000 -0.00683 -0.00682 -0.91977 D51 1.24404 -0.00002 0.00000 -0.00812 -0.00812 1.23592 D52 -0.89103 -0.00002 0.00000 -0.00688 -0.00688 -0.89791 D53 -2.90130 -0.00001 0.00000 -0.00709 -0.00709 -2.90839 D54 -0.00993 0.00000 0.00000 0.00942 0.00942 -0.00051 D55 1.78545 -0.00004 0.00000 0.00334 0.00333 1.78878 D56 -1.80818 -0.00001 0.00000 0.00665 0.00665 -1.80153 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 5 minutes 24.9 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 13:46:22 2011.