Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5276. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Mar-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.ch k Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ aed12 boat 2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.04237 2.76017 0.42359 C -1.13595 1.57264 -0.13616 C -0.58699 0.29695 0.45361 C 0.50085 -0.0419 -0.6019 C 0.31891 1.11946 -1.54779 C 1.21647 2.05656 -1.76812 H -1.43844 3.64055 -0.04565 H -1.61885 1.47091 -1.09337 H -0.63253 1.16368 -2.05038 H 2.17682 2.04603 -1.28593 H 1.03135 2.87123 -2.44204 H -0.56842 2.90116 1.37774 H -1.33148 -0.49052 0.51629 H -0.16957 0.43659 1.44504 H 1.49521 -0.08198 -0.17027 H 0.3058 -1.00052 -1.07234 ---- QST2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.5115 -0.04522 -0.61224 C 0.32956 1.11614 -1.55812 C 1.22712 2.05324 -1.77846 C -1.03172 2.75686 0.41326 C -1.1253 1.56932 -0.14649 C -0.57634 0.29364 0.44328 H 0.31645 -1.00384 -1.08267 H -0.62188 1.16036 -2.06072 H -1.60821 1.46759 -1.1037 H -0.15892 0.43327 1.4347 H -1.32083 -0.49384 0.50596 H 1.50586 -0.08529 -0.1806 H 1.042 2.86791 -2.45237 H 2.18747 2.04272 -1.29626 H -0.55777 2.89784 1.36741 H -1.42779 3.63723 -0.05598 Iteration 1 RMS(Cart)= 0.07173475 RMS(Int)= 0.62639966 Iteration 2 RMS(Cart)= 0.04808545 RMS(Int)= 0.62386580 Iteration 3 RMS(Cart)= 0.04612046 RMS(Int)= 0.62423990 Iteration 4 RMS(Cart)= 0.04102261 RMS(Int)= 0.62747477 Iteration 5 RMS(Cart)= 0.03684196 RMS(Int)= 0.63280074 Iteration 6 RMS(Cart)= 0.03350552 RMS(Int)= 0.63904369 Iteration 7 RMS(Cart)= 0.03183839 RMS(Int)= 0.64371846 Iteration 8 RMS(Cart)= 0.00316702 RMS(Int)= 0.64572622 Iteration 9 RMS(Cart)= 0.00123579 RMS(Int)= 0.64647582 Iteration 10 RMS(Cart)= 0.00046706 RMS(Int)= 0.64675361 Iteration 11 RMS(Cart)= 0.00017940 RMS(Int)= 0.64685667 Iteration 12 RMS(Cart)= 0.00007072 RMS(Int)= 0.64689501 Iteration 13 RMS(Cart)= 0.00002887 RMS(Int)= 0.64690934 Iteration 14 RMS(Cart)= 0.00001228 RMS(Int)= 0.64691472 Iteration 15 RMS(Cart)= 0.00000544 RMS(Int)= 0.64691676 Iteration 16 RMS(Cart)= 0.00000250 RMS(Int)= 0.64691754 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691784 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691796 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.64691800 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691802 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691803 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691803 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691804 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691804 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691804 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691804 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691804 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6645 0.1820 0.1773 0.9739 2 6.0945 4.5478 -1.5797 -1.5467 0.9791 3 2.0284 2.0398 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8513 2.6736 -0.1820 -0.1777 0.9762 6 2.0351 2.0351 0.0000 0.0000 7 2.9351 4.4817 1.5797 1.5467 0.9791 8 2.0513 2.0398 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8513 2.6736 -0.1820 -0.1777 0.9762 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0513 2.0398 -0.0115 -0.0115 1.0000 13 2.4872 2.6645 0.1820 0.1773 0.9739 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0398 0.0115 0.0115 1.0000 17 1.1196 1.4264 0.3129 0.3069 0.9808 18 2.1269 2.1094 -0.0797 -0.0175 0.2192 19 2.1262 2.0908 -0.0783 -0.0354 0.4528 20 1.7116 1.7270 0.1145 0.0155 0.1352 21 1.8998 1.9248 0.0302 0.0250 0.8268 22 2.0300 2.0092 -0.0749 -0.0208 0.2779 23 2.1782 2.1784 0.0000 0.0002 24 2.0888 2.0531 -0.0363 -0.0356 0.9800 25 2.0161 2.0516 0.0363 0.0355 0.9776 26 1.7453 1.4394 -0.3129 -0.3059 0.9777 27 1.9675 2.0945 0.0797 0.1270 1.5934 28 1.9697 2.0756 0.0783 0.1058 1.3525 29 1.9405 1.9078 -0.1145 -0.0327 0.2856 30 1.9602 1.9182 -0.0302 -0.0420 1.3914 31 1.8802 1.9461 0.0749 0.0659 0.8795 32 1.7453 1.4394 -0.3129 -0.3059 0.9777 33 1.9602 1.9182 -0.0302 -0.0420 1.3914 34 1.9405 1.9078 -0.1145 -0.0327 0.2856 35 1.9697 2.0756 0.0783 0.1058 1.3525 36 1.9675 2.0945 0.0797 0.1270 1.5934 37 1.8802 1.9461 0.0749 0.0659 0.8795 38 2.1782 2.1784 0.0000 0.0002 39 2.0161 2.0516 0.0363 0.0355 0.9776 40 2.0888 2.0531 -0.0363 -0.0356 0.9800 41 1.1196 1.4264 0.3129 0.3069 0.9808 42 1.8998 1.9248 0.0302 0.0250 0.8268 43 1.7116 1.7270 0.1145 0.0155 0.1352 44 2.1262 2.0908 -0.0783 -0.0354 0.4528 45 2.1269 2.1094 -0.0797 -0.0175 0.2192 46 2.0300 2.0092 -0.0749 -0.0208 0.2779 47 1.6728 1.8362 0.1639 0.1634 0.9971 48 -1.4494 -1.2930 0.1635 0.1564 0.9564 49 3.1257 -2.7797 -2.6731 -5.9054 2.2092 50 0.0035 0.3742 0.4681 0.3708 0.7921 51 -0.0201 -0.0607 -0.0326 -0.0406 1.2440 52 3.1408 3.0932 -0.0330 -0.0476 1.4432 53 0.0000 0.0000 0.0000 0.0000 54 -2.0418 -2.0733 -0.0256 -0.0315 1.2315 55 2.1221 2.0965 -0.0201 -0.0256 1.2709 56 -2.1221 -2.0965 0.0201 0.0256 1.2709 57 2.1193 2.1134 -0.0055 -0.0059 58 0.0000 0.0000 0.0000 0.0000 59 2.0418 2.0733 0.0256 0.0315 1.2315 60 0.0000 0.0000 0.0000 0.0000 61 -2.1193 -2.1134 0.0055 0.0059 62 -2.0006 -1.8428 0.1639 0.1578 0.9630 63 2.2206 2.5556 -2.6731 0.3350 -0.1253 64 0.0854 0.0531 -0.0326 -0.0323 0.9914 65 1.1223 1.2865 0.1635 0.1641 1.0037 66 -0.9397 -0.5983 0.4681 0.3414 0.7293 67 -3.0749 -3.1009 -0.0330 -0.0260 0.7893 68 0.0000 0.0000 0.0000 0.0000 69 2.0929 2.0612 -0.0256 -0.0317 1.2408 70 -2.0819 -2.0808 -0.0201 0.0010 -0.0522 71 2.0819 2.0808 0.0201 -0.0010 -0.0522 72 -2.1084 -2.1412 -0.0055 -0.0328 73 0.0000 0.0000 0.0000 0.0000 74 -2.0929 -2.0612 0.0256 0.0317 1.2408 75 0.0000 0.0000 0.0000 0.0000 76 2.1084 2.1412 0.0055 0.0328 77 2.0006 1.8428 -0.1639 -0.1578 0.9630 78 -1.1223 -1.2865 -0.1635 -0.1641 1.0037 79 -0.0854 -0.0531 0.0326 0.0323 0.9914 80 3.0749 3.1009 0.0330 0.0260 0.7893 81 -2.2206 -2.5556 2.6731 -0.3350 -0.1253 82 0.9397 0.5983 -0.4681 -0.3414 0.7293 83 -1.6728 -1.8362 -0.1639 -0.1634 0.9971 84 0.0201 0.0607 0.0326 0.0406 1.2440 85 -3.1257 2.7797 2.6731 5.9054 2.2092 86 1.4494 1.2930 -0.1635 -0.1564 0.9564 87 -3.1408 -3.0932 0.0330 0.0476 1.4432 88 -0.0035 -0.3742 -0.4681 -0.3708 0.7921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 1.3162 1.5088 estimate D2E/DX2 ! ! R2 R(1,6) 2.4066 3.2251 1.5532 estimate D2E/DX2 ! ! R3 R(1,7) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R5 R(2,3) 1.4148 1.5088 1.3162 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3716 1.5532 3.2251 estimate D2E/DX2 ! ! R8 R(3,13) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4148 1.5088 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.41 1.3162 1.5088 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R16 R(6,11) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7285 64.1466 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.8615 121.8623 112.7302 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.7944 121.8246 112.8567 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.9513 98.0648 111.1824 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.2827 108.851 112.314 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.12 116.3127 107.7302 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8119 124.8019 124.8019 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6364 119.6774 115.5122 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5481 115.5122 119.6774 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4722 100.0 64.1466 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0056 112.7302 121.8623 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.9212 112.8567 121.8246 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.309 111.1824 98.0648 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.9048 112.314 108.851 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.5044 107.7302 116.3127 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4722 100.0 64.1466 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.9048 112.314 108.851 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.309 111.1824 98.0648 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.9212 112.8567 121.8246 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0056 112.7302 121.8623 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.5044 107.7302 116.3127 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8119 124.8019 124.8019 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5481 115.5122 119.6774 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6364 119.6774 115.5122 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7285 64.1466 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.2827 108.851 112.314 estimate D2E/DX2 ! ! A27 A(1,6,11) 98.9513 98.0648 111.1824 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.7944 121.8246 112.8567 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.8615 121.8623 112.7302 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.12 116.3127 107.7302 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.208 95.8436 114.6261 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.0831 -83.0452 -64.3042 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.2663 179.0888 -127.2307 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.4426 0.2 53.8391 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -3.48 -1.1545 -4.8934 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 177.2289 179.9567 176.1764 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.7886 -116.9838 -119.9149 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.1224 121.5867 119.2824 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.1224 -121.5867 -119.2824 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.089 121.4296 120.8027 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.7886 116.9838 119.9149 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.089 -121.4296 -120.8027 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.5828 -114.6261 -95.8436 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.4275 127.2307 -179.0888 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 3.0401 4.8934 1.1545 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.7089 64.3042 83.0452 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -34.2808 -53.8391 -0.2 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.6682 -176.1764 -179.9567 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.0963 119.9149 116.9838 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.2223 -119.2824 -121.5867 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.2223 119.2824 121.5867 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.6814 -120.8027 -121.4296 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.0963 -119.9149 -116.9838 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.6814 120.8027 121.4296 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.5828 114.6261 95.8436 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.7089 -64.3042 -83.0452 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -3.0401 -4.8934 -1.1545 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 177.6682 176.1764 179.9567 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.4275 -127.2307 179.0888 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 34.2808 53.8391 0.2 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.208 -95.8436 -114.6261 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 3.48 1.1545 4.8934 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.2663 -179.0888 127.2307 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.0831 83.0452 64.3042 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -177.2289 -179.9567 -176.1764 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.4426 -0.2 -53.8391 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697718 2.781291 0.169854 2 6 0 -1.111373 1.467884 -0.133303 3 6 0 -0.913082 0.345035 0.704269 4 6 0 0.748004 -0.172384 -0.907455 5 6 0 0.290077 1.031341 -1.493108 6 6 0 0.987877 2.256238 -1.465653 7 1 0 -1.148493 3.630826 -0.320316 8 1 0 -1.605008 1.304767 -1.076443 9 1 0 -0.666932 1.012562 -1.986644 10 1 0 1.969981 2.304315 -1.019652 11 1 0 0.772372 3.032487 -2.184100 12 1 0 -0.239908 2.992682 1.124569 13 1 0 -1.646252 -0.446841 0.728077 14 1 0 -0.454796 0.489308 1.671180 15 1 0 1.721215 -0.188507 -0.440169 16 1 0 0.514819 -1.120002 -1.368776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409983 0.000000 3 C 2.503463 1.414793 0.000000 4 C 3.460477 2.597513 2.371621 0.000000 5 C 2.608353 2.000925 2.597513 1.414793 0.000000 6 C 2.406614 2.608353 3.460477 2.503463 1.409983 7 H 1.079432 2.171329 3.449872 4.290202 3.194096 8 H 2.134609 1.076938 2.137940 2.783379 1.959520 9 H 2.789235 1.959520 2.783379 2.137940 1.076938 10 H 2.959570 3.313604 3.888796 2.764028 2.160255 11 H 2.786640 3.194096 4.290202 3.449872 2.171329 12 H 1.079702 2.160255 2.764028 3.888796 3.313604 13 H 3.410596 2.166620 1.079432 2.912517 3.296673 14 H 2.750669 2.155195 1.079702 2.921288 3.295657 15 H 3.878539 3.295657 2.921288 1.079702 2.155195 16 H 4.365515 3.296673 2.912516 1.079432 2.166620 6 7 8 9 10 6 C 0.000000 7 H 2.786640 0.000000 8 H 2.789235 2.488109 0.000000 9 H 2.134609 3.140678 1.339342 0.000000 10 H 1.079702 3.460287 3.712529 3.091441 0.000000 11 H 1.079432 2.742522 3.140678 2.488108 1.822209 12 H 2.959570 1.822209 3.091441 3.712529 3.155177 13 H 4.365515 4.239606 2.515179 3.233981 4.868321 14 H 3.878539 3.783703 3.088268 3.701145 4.051465 15 H 2.750669 4.778796 3.701145 3.088268 2.571351 16 H 3.410596 5.141619 3.233981 2.515179 3.737021 11 12 13 14 15 11 H 0.000000 12 H 3.460287 0.000000 13 H 5.141619 3.737021 0.000000 14 H 4.778796 2.571351 1.784765 0.000000 15 H 3.783703 4.051465 3.573705 3.106807 0.000000 16 H 4.239606 4.868321 3.085477 3.573705 1.784765 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732164 1.029394 1.203307 2 6 0 -0.382925 0.190655 1.000462 3 6 0 -0.382925 -1.211944 1.185810 4 6 0 -0.382925 -1.211944 -1.185810 5 6 0 -0.382925 0.190655 -1.000462 6 6 0 0.732164 1.029394 -1.203307 7 1 0 0.605411 2.088119 1.371261 8 1 0 -1.299425 0.649349 0.669671 9 1 0 -1.299425 0.649349 -0.669671 10 1 0 1.655468 0.613245 -1.577589 11 1 0 0.605411 2.088119 -1.371261 12 1 0 1.655468 0.613245 1.577589 13 1 0 -1.271988 -1.709278 1.542738 14 1 0 0.512642 -1.690059 1.553404 15 1 0 0.512642 -1.690059 -1.553404 16 1 0 -1.271988 -1.709278 -1.542738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3210537 3.9208704 2.3855812 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6560239281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.97D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.440239874 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17381 -11.17355 -11.17309 -11.17240 -11.16905 Alpha occ. eigenvalues -- -11.16819 -1.11052 -1.01778 -0.92898 -0.88008 Alpha occ. eigenvalues -- -0.81989 -0.71531 -0.66650 -0.61309 -0.60520 Alpha occ. eigenvalues -- -0.56926 -0.54027 -0.53874 -0.51151 -0.49115 Alpha occ. eigenvalues -- -0.45373 -0.27213 -0.24859 Alpha virt. eigenvalues -- 0.10734 0.11271 0.24318 0.29486 0.31175 Alpha virt. eigenvalues -- 0.31978 0.34901 0.35040 0.36259 0.36612 Alpha virt. eigenvalues -- 0.37154 0.39931 0.48482 0.50201 0.54436 Alpha virt. eigenvalues -- 0.58009 0.62538 0.82513 0.85922 0.95222 Alpha virt. eigenvalues -- 0.96849 0.98171 1.02393 1.03004 1.04022 Alpha virt. eigenvalues -- 1.04679 1.07244 1.11023 1.16495 1.23108 Alpha virt. eigenvalues -- 1.23359 1.26078 1.26844 1.31678 1.32260 Alpha virt. eigenvalues -- 1.36000 1.36222 1.36977 1.37552 1.38240 Alpha virt. eigenvalues -- 1.45051 1.45669 1.60612 1.62652 1.73078 Alpha virt. eigenvalues -- 1.77818 1.83153 2.06946 2.13525 2.38695 Alpha virt. eigenvalues -- 3.02371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280812 0.497629 -0.074948 -0.004462 -0.064068 -0.008816 2 C 0.497629 5.854292 0.439579 -0.060036 -0.503000 -0.064068 3 C -0.074948 0.439579 5.259155 0.071848 -0.060036 -0.004462 4 C -0.004462 -0.060036 0.071848 5.259155 0.439579 -0.074948 5 C -0.064068 -0.503000 -0.060036 0.439579 5.854292 0.497629 6 C -0.008816 -0.064068 -0.004462 -0.074948 0.497629 5.280812 7 H 0.391561 -0.049197 0.002067 -0.000028 0.000877 -0.001290 8 H -0.044338 0.420220 -0.044153 0.001357 -0.039439 0.001744 9 H 0.001744 -0.039439 0.001357 -0.044153 0.420220 -0.044338 10 H -0.000456 0.001139 0.000110 0.000304 -0.051938 0.396123 11 H -0.001290 0.000877 -0.000028 0.002067 -0.049197 0.391561 12 H 0.396123 -0.051938 0.000304 0.000110 0.001139 -0.000456 13 H 0.002041 -0.048459 0.390939 -0.002178 0.000393 -0.000015 14 H 0.000058 -0.053775 0.394338 -0.001666 0.001309 0.000178 15 H 0.000178 0.001309 -0.001666 0.394338 -0.053775 0.000058 16 H -0.000015 0.000393 -0.002178 0.390939 -0.048459 0.002041 7 8 9 10 11 12 1 C 0.391561 -0.044338 0.001744 -0.000456 -0.001290 0.396123 2 C -0.049197 0.420220 -0.039439 0.001139 0.000877 -0.051938 3 C 0.002067 -0.044153 0.001357 0.000110 -0.000028 0.000304 4 C -0.000028 0.001357 -0.044153 0.000304 0.002067 0.000110 5 C 0.000877 -0.039439 0.420220 -0.051938 -0.049197 0.001139 6 C -0.001290 0.001744 -0.044338 0.396123 0.391561 -0.000456 7 H 0.464649 -0.000882 0.000127 0.000004 -0.000125 -0.023689 8 H -0.000882 0.481830 -0.020586 -0.000069 0.000127 0.001970 9 H 0.000127 -0.020586 0.481830 0.001970 -0.000882 -0.000069 10 H 0.000004 -0.000069 0.001970 0.465548 -0.023689 -0.000148 11 H -0.000125 0.000127 -0.000882 -0.023689 0.464649 0.000004 12 H -0.023689 0.001970 -0.000069 -0.000148 0.000004 0.465548 13 H -0.000052 -0.001777 0.000102 0.000001 0.000000 -0.000002 14 H 0.000024 0.002177 -0.000072 -0.000016 0.000001 0.001579 15 H 0.000001 -0.000072 0.002177 0.001579 0.000024 -0.000016 16 H 0.000000 0.000102 -0.001777 -0.000002 -0.000052 0.000001 13 14 15 16 1 C 0.002041 0.000058 0.000178 -0.000015 2 C -0.048459 -0.053775 0.001309 0.000393 3 C 0.390939 0.394338 -0.001666 -0.002178 4 C -0.002178 -0.001666 0.394338 0.390939 5 C 0.000393 0.001309 -0.053775 -0.048459 6 C -0.000015 0.000178 0.000058 0.002041 7 H -0.000052 0.000024 0.000001 0.000000 8 H -0.001777 0.002177 -0.000072 0.000102 9 H 0.000102 -0.000072 0.002177 -0.001777 10 H 0.000001 -0.000016 0.001579 -0.000002 11 H 0.000000 0.000001 0.000024 -0.000052 12 H -0.000002 0.001579 -0.000016 0.000001 13 H 0.473313 -0.028536 0.000009 -0.000111 14 H -0.028536 0.476664 -0.000157 0.000009 15 H 0.000009 -0.000157 0.476664 -0.028536 16 H -0.000111 0.000009 -0.028536 0.473313 Mulliken charges: 1 1 C -0.371754 2 C -0.345525 3 C -0.372223 4 C -0.372223 5 C -0.345525 6 C -0.371754 7 H 0.215953 8 H 0.241790 9 H 0.241790 10 H 0.209540 11 H 0.215953 12 H 0.209540 13 H 0.214333 14 H 0.207885 15 H 0.207885 16 H 0.214333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053739 2 C -0.103735 3 C 0.049995 4 C 0.049995 5 C -0.103735 6 C 0.053739 Electronic spatial extent (au): = 591.8310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2049 Y= 0.2848 Z= 0.0000 Tot= 0.3509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6280 YY= -36.9707 ZZ= -43.0893 XY= -0.0629 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2680 YY= 1.9253 ZZ= -4.1933 XY= -0.0629 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9248 YYY= 4.8878 ZZZ= 0.0000 XYY= -0.2766 XXY= -1.3219 XXZ= 0.0000 XZZ= 4.3724 YZZ= -4.6356 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.2895 YYYY= -283.8958 ZZZZ= -412.4414 XXXY= -48.8021 XXXZ= 0.0000 YYYX= -46.5069 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.6844 XXZZ= -79.6099 YYZZ= -99.6443 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.0041 N-N= 2.286560239281D+02 E-N=-9.952613228696D+02 KE= 2.310944123101D+02 Symmetry A' KE= 1.150308755127D+02 Symmetry A" KE= 1.160635367974D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032190894 -0.049425495 0.006941494 2 6 -0.091989884 0.061449840 0.125824670 3 6 -0.002574250 0.028357336 -0.011806982 4 6 -0.002622064 0.028372230 -0.011760588 5 6 0.136824571 -0.009824510 -0.096190359 6 6 -0.009104705 -0.056616707 -0.015458669 7 1 0.009312218 -0.006356094 -0.008004949 8 1 -0.031761698 0.012296619 0.041828381 9 1 0.042977757 -0.010984280 -0.030690125 10 1 -0.006690185 -0.000852958 0.003758015 11 1 -0.009387185 -0.000531340 0.010138785 12 1 0.003190547 -0.003930748 -0.005829102 13 1 0.009659574 -0.004275585 -0.015708622 14 1 0.005868117 0.002529828 -0.006636137 15 1 -0.005433470 0.006050206 0.004329614 16 1 -0.016078448 0.003741657 0.009264572 ------------------------------------------------------------------- Cartesian Forces: Max 0.136824571 RMS 0.038811086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104960751 RMS 0.031766877 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00753 0.01811 0.01925 0.01925 0.03304 Eigenvalues --- 0.03359 0.03874 0.04299 0.05173 0.05191 Eigenvalues --- 0.05216 0.05319 0.05657 0.06086 0.07336 Eigenvalues --- 0.07617 0.07683 0.07999 0.08241 0.08803 Eigenvalues --- 0.08815 0.10245 0.10368 0.12374 0.15991 Eigenvalues --- 0.15999 0.17496 0.21965 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36061 0.36063 0.36063 Eigenvalues --- 0.36063 0.36367 0.36367 0.38794 0.41463 Eigenvalues --- 0.42616 0.437591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D15 D11 D12 1 0.22668 0.22560 0.22333 0.22333 0.22106 D26 D30 D27 D23 D28 1 0.22001 0.22001 0.21334 0.19995 0.19995 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06664 -0.06664 0.01838 0.05657 2 R2 -0.57843 0.57843 0.00000 0.01811 3 R3 0.00420 -0.00420 0.02517 0.01925 4 R4 0.00349 -0.00349 0.00000 0.01925 5 R5 -0.06665 0.06665 0.00000 0.03304 6 R6 0.00000 0.00000 -0.06472 0.03359 7 R7 0.57843 -0.57843 0.00000 0.03874 8 R8 -0.00420 0.00420 0.06586 0.04299 9 R9 -0.00349 0.00349 0.00974 0.05173 10 R10 -0.06665 0.06665 0.00000 0.05191 11 R11 -0.00349 0.00349 0.00000 0.05216 12 R12 -0.00420 0.00420 -0.00340 0.05319 13 R13 0.06664 -0.06664 0.00000 0.00753 14 R14 0.00000 0.00000 0.00403 0.06086 15 R15 0.00349 -0.00349 0.00000 0.07336 16 R16 0.00420 -0.00420 -0.00811 0.07617 17 A1 0.11296 -0.11296 0.00342 0.07683 18 A2 -0.01872 0.01872 0.00000 0.07999 19 A3 -0.02507 0.02507 -0.00121 0.08241 20 A4 0.03635 -0.03635 0.00310 0.08803 21 A5 0.00801 -0.00801 0.00000 0.08815 22 A6 -0.02087 0.02087 0.00000 0.10245 23 A7 0.00007 -0.00007 -0.07504 0.10368 24 A8 -0.01328 0.01328 0.00000 0.12374 25 A9 0.01321 -0.01321 0.00049 0.15991 26 A10 -0.11277 0.11277 0.00000 0.15999 27 A11 0.03857 -0.03857 0.00000 0.17496 28 A12 0.02992 -0.02992 0.05019 0.21965 29 A13 -0.03850 0.03850 -0.00077 0.36029 30 A14 -0.00908 0.00908 0.00000 0.36030 31 A15 0.02868 -0.02868 -0.00384 0.36030 32 A16 -0.11277 0.11277 0.00000 0.36030 33 A17 -0.00908 0.00908 0.00069 0.36061 34 A18 -0.03850 0.03850 0.00000 0.36063 35 A19 0.02992 -0.02992 -0.00451 0.36063 36 A20 0.03857 -0.03857 0.00000 0.36063 37 A21 0.02868 -0.02868 -0.00286 0.36367 38 A22 0.00007 -0.00007 -0.01668 0.36367 39 A23 0.01321 -0.01321 0.00000 0.38794 40 A24 -0.01328 0.01328 0.00000 0.41463 41 A25 0.11296 -0.11296 -0.00945 0.42616 42 A26 0.00801 -0.00801 -0.06468 0.43759 43 A27 0.03635 -0.03635 0.000001000.00000 44 A28 -0.02507 0.02507 0.000001000.00000 45 A29 -0.01872 0.01872 0.000001000.00000 46 A30 -0.02087 0.02087 0.000001000.00000 47 D1 0.05676 -0.05676 0.000001000.00000 48 D2 0.05632 -0.05632 0.000001000.00000 49 D3 0.16711 -0.16711 0.000001000.00000 50 D4 0.16667 -0.16667 0.000001000.00000 51 D5 -0.01419 0.01419 0.000001000.00000 52 D6 -0.01464 0.01464 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01216 0.01216 0.000001000.00000 55 D9 -0.01075 0.01075 0.000001000.00000 56 D10 0.01075 -0.01075 0.000001000.00000 57 D11 -0.00141 0.00141 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01216 -0.01216 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00141 -0.00141 0.000001000.00000 62 D16 0.05699 -0.05699 0.000001000.00000 63 D17 0.16324 -0.16324 0.000001000.00000 64 D18 -0.01272 0.01272 0.000001000.00000 65 D19 0.05726 -0.05726 0.000001000.00000 66 D20 0.16352 -0.16352 0.000001000.00000 67 D21 -0.01245 0.01245 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00687 0.00687 0.000001000.00000 70 D24 -0.00225 0.00225 0.000001000.00000 71 D25 0.00225 -0.00225 0.000001000.00000 72 D26 -0.00463 0.00463 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00687 -0.00687 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00463 -0.00463 0.000001000.00000 77 D31 -0.05699 0.05699 0.000001000.00000 78 D32 -0.05726 0.05726 0.000001000.00000 79 D33 0.01272 -0.01272 0.000001000.00000 80 D34 0.01245 -0.01245 0.000001000.00000 81 D35 -0.16324 0.16324 0.000001000.00000 82 D36 -0.16352 0.16352 0.000001000.00000 83 D37 -0.05676 0.05676 0.000001000.00000 84 D38 0.01419 -0.01419 0.000001000.00000 85 D39 -0.16711 0.16711 0.000001000.00000 86 D40 -0.05632 0.05632 0.000001000.00000 87 D41 0.01464 -0.01464 0.000001000.00000 88 D42 -0.16667 0.16667 0.000001000.00000 RFO step: Lambda0=6.201821307D-02 Lambda=-1.07588304D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.03353740 RMS(Int)= 0.00288299 Iteration 2 RMS(Cart)= 0.00407149 RMS(Int)= 0.00026923 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00026922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026922 ClnCor: largest displacement from symmetrization is 3.24D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66448 -0.07798 0.00000 0.01562 0.01562 2.68011 R2 4.54784 0.10496 0.00000 -0.16485 -0.16491 4.38293 R3 2.03983 -0.00526 0.00000 0.00087 0.00087 2.04070 R4 2.04034 -0.00457 0.00000 0.00070 0.00070 2.04104 R5 2.67357 -0.05018 0.00000 -0.02749 -0.02750 2.64607 R6 2.03512 -0.02394 0.00000 -0.00256 -0.00256 2.03256 R7 4.48171 0.08134 0.00000 0.22729 0.22736 4.70907 R8 2.03983 -0.00377 0.00000 -0.00184 -0.00184 2.03799 R9 2.04034 -0.00311 0.00000 -0.00153 -0.00153 2.03881 R10 2.67357 -0.05018 0.00000 -0.02749 -0.02750 2.64607 R11 2.04034 -0.00311 0.00000 -0.00153 -0.00153 2.03881 R12 2.03983 -0.00377 0.00000 -0.00184 -0.00184 2.03799 R13 2.66448 -0.07798 0.00000 0.01562 0.01562 2.68011 R14 2.03512 -0.02394 0.00000 -0.00256 -0.00256 2.03256 R15 2.04034 -0.00457 0.00000 0.00070 0.00070 2.04104 R16 2.03983 -0.00526 0.00000 0.00087 0.00087 2.04070 A1 1.42643 0.03633 0.00000 0.04859 0.04850 1.47493 A2 2.10943 -0.00263 0.00000 -0.00718 -0.00830 2.10113 A3 2.09081 -0.00642 0.00000 -0.00995 -0.01033 2.08048 A4 1.72703 0.01321 0.00000 0.01540 0.01574 1.74276 A5 1.92480 -0.04796 0.00000 -0.00799 -0.00790 1.91689 A6 2.00922 0.00780 0.00000 -0.00599 -0.00636 2.00286 A7 2.17838 0.04623 0.00000 0.00586 0.00587 2.18425 A8 2.05314 -0.02356 0.00000 -0.00758 -0.00760 2.04555 A9 2.05160 -0.02294 0.00000 0.00164 0.00162 2.05322 A10 1.43941 0.04235 0.00000 -0.02784 -0.02786 1.41155 A11 2.09449 -0.00826 0.00000 0.01176 0.01121 2.10571 A12 2.07557 -0.00936 0.00000 0.00829 0.00770 2.08327 A13 1.90780 0.00814 0.00000 -0.01195 -0.01181 1.89599 A14 1.91820 -0.04764 0.00000 -0.01377 -0.01363 1.90457 A15 1.94612 0.01423 0.00000 0.01218 0.01174 1.95786 A16 1.43941 0.04235 0.00000 -0.02784 -0.02786 1.41155 A17 1.91820 -0.04764 0.00000 -0.01377 -0.01363 1.90457 A18 1.90780 0.00814 0.00000 -0.01195 -0.01181 1.89599 A19 2.07557 -0.00936 0.00000 0.00829 0.00770 2.08327 A20 2.09449 -0.00826 0.00000 0.01176 0.01121 2.10571 A21 1.94612 0.01423 0.00000 0.01218 0.01174 1.95786 A22 2.17838 0.04623 0.00000 0.00586 0.00587 2.18425 A23 2.05160 -0.02294 0.00000 0.00164 0.00162 2.05322 A24 2.05314 -0.02356 0.00000 -0.00758 -0.00760 2.04555 A25 1.42643 0.03633 0.00000 0.04859 0.04850 1.47493 A26 1.92480 -0.04796 0.00000 -0.00799 -0.00790 1.91689 A27 1.72703 0.01321 0.00000 0.01540 0.01574 1.74276 A28 2.09081 -0.00642 0.00000 -0.00995 -0.01033 2.08048 A29 2.10943 -0.00263 0.00000 -0.00718 -0.00830 2.10113 A30 2.00922 0.00780 0.00000 -0.00599 -0.00636 2.00286 D1 1.83623 -0.06547 0.00000 0.00026 0.00022 1.83644 D2 -1.29299 -0.03885 0.00000 0.00825 0.00821 -1.28478 D3 -2.77972 -0.02850 0.00000 0.04738 0.04717 -2.73255 D4 0.37424 -0.00188 0.00000 0.05537 0.05516 0.42940 D5 -0.06074 -0.03008 0.00000 -0.01711 -0.01699 -0.07773 D6 3.09323 -0.00346 0.00000 -0.00911 -0.00900 3.08423 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07325 -0.00379 0.00000 -0.00570 -0.00547 -2.07873 D9 2.09653 -0.00013 0.00000 -0.00372 -0.00322 2.09331 D10 -2.09653 0.00013 0.00000 0.00372 0.00322 -2.09331 D11 2.11340 -0.00365 0.00000 -0.00198 -0.00225 2.11115 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07325 0.00379 0.00000 0.00570 0.00547 2.07873 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11340 0.00365 0.00000 0.00198 0.00225 -2.11115 D16 -1.84277 0.06269 0.00000 0.03827 0.03821 -1.80456 D17 2.55564 0.02978 0.00000 0.06721 0.06739 2.62303 D18 0.05306 0.03058 0.00000 0.00792 0.00778 0.06084 D19 1.28646 0.03608 0.00000 0.03022 0.03012 1.31659 D20 -0.59831 0.00318 0.00000 0.05917 0.05930 -0.53901 D21 -3.10090 0.00398 0.00000 -0.00013 -0.00031 -3.10120 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06117 0.00236 0.00000 -0.00124 -0.00116 2.06001 D24 -2.08082 -0.00548 0.00000 -0.00282 -0.00287 -2.08369 D25 2.08082 0.00548 0.00000 0.00282 0.00287 2.08369 D26 -2.14119 0.00784 0.00000 0.00159 0.00171 -2.13948 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06117 -0.00236 0.00000 0.00124 0.00116 -2.06001 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14119 -0.00784 0.00000 -0.00159 -0.00171 2.13948 D31 1.84277 -0.06269 0.00000 -0.03827 -0.03821 1.80456 D32 -1.28646 -0.03608 0.00000 -0.03022 -0.03012 -1.31659 D33 -0.05306 -0.03058 0.00000 -0.00792 -0.00778 -0.06084 D34 3.10090 -0.00398 0.00000 0.00013 0.00031 3.10120 D35 -2.55564 -0.02978 0.00000 -0.06721 -0.06739 -2.62303 D36 0.59831 -0.00318 0.00000 -0.05917 -0.05930 0.53901 D37 -1.83623 0.06547 0.00000 -0.00026 -0.00022 -1.83644 D38 0.06074 0.03008 0.00000 0.01711 0.01699 0.07773 D39 2.77972 0.02850 0.00000 -0.04738 -0.04717 2.73255 D40 1.29299 0.03885 0.00000 -0.00825 -0.00821 1.28478 D41 -3.09323 0.00346 0.00000 0.00911 0.00900 -3.08423 D42 -0.37424 0.00188 0.00000 -0.05537 -0.05516 -0.42940 Item Value Threshold Converged? Maximum Force 0.104961 0.000450 NO RMS Force 0.031767 0.000300 NO Maximum Displacement 0.090157 0.001800 NO RMS Displacement 0.036403 0.001200 NO Predicted change in Energy=-1.200400D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662226 2.775828 0.143980 2 6 0 -1.128647 1.461663 -0.114587 3 6 0 -0.960008 0.364041 0.738323 4 6 0 0.785345 -0.179626 -0.955165 5 6 0 0.305667 1.014883 -1.506279 6 6 0 0.962246 2.269814 -1.432220 7 1 0 -1.126895 3.624575 -0.335477 8 1 0 -1.635825 1.294770 -1.048286 9 1 0 -0.643764 0.985749 -2.010868 10 1 0 1.941554 2.326313 -0.980198 11 1 0 0.756436 3.037929 -2.162843 12 1 0 -0.196163 2.992199 1.093994 13 1 0 -1.684040 -0.435049 0.755667 14 1 0 -0.488671 0.507435 1.698161 15 1 0 1.751801 -0.190459 -0.475733 16 1 0 0.543975 -1.129062 -1.406140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418251 0.000000 3 C 2.501726 1.400239 0.000000 4 C 3.469624 2.657774 2.491933 0.000000 5 C 2.600211 2.047846 2.657774 1.400239 0.000000 6 C 2.319346 2.600211 3.469624 2.501726 1.418251 7 H 1.079892 2.174163 3.436856 4.302629 3.198984 8 H 2.136100 1.075582 2.124843 2.836297 2.014320 9 H 2.801444 2.014320 2.836297 2.124843 1.075582 10 H 2.871500 3.305001 3.901651 2.759923 2.161651 11 H 2.720796 3.198984 4.302629 3.436856 2.174163 12 H 1.080073 2.161651 2.759923 3.901651 3.305001 13 H 3.424615 2.159471 1.078456 3.014970 3.343296 14 H 2.755214 2.146200 1.078892 3.022467 3.340197 15 H 3.874329 3.340197 3.022467 1.078892 2.146200 16 H 4.371036 3.343296 3.014970 1.078456 2.159471 6 7 8 9 10 6 C 0.000000 7 H 2.720796 0.000000 8 H 2.801444 2.488995 0.000000 9 H 2.136100 3.162870 1.416419 0.000000 10 H 1.080073 3.393600 3.723755 3.089216 0.000000 11 H 1.079892 2.688931 3.162870 2.488995 1.819217 12 H 2.871500 1.819217 3.089216 3.723755 3.052133 13 H 4.371036 4.240466 2.499769 3.279413 4.876809 14 H 3.874329 3.776185 3.078771 3.742958 4.048199 15 H 2.755214 4.781322 3.742958 3.078771 2.573836 16 H 3.424615 5.151232 3.279413 2.499769 3.751568 11 12 13 14 15 11 H 0.000000 12 H 3.393600 0.000000 13 H 5.151232 3.751568 0.000000 14 H 4.781322 2.573836 1.790385 0.000000 15 H 3.776185 4.048199 3.658028 3.198842 0.000000 16 H 4.240466 4.876809 3.181055 3.658028 1.790385 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740694 1.029281 1.159673 2 6 0 -0.387420 0.180537 1.023923 3 6 0 -0.387420 -1.201985 1.245966 4 6 0 -0.387420 -1.201985 -1.245966 5 6 0 -0.387420 0.180537 -1.023923 6 6 0 0.740694 1.029281 -1.159673 7 1 0 0.610688 2.085272 1.344465 8 1 0 -1.309628 0.635217 0.708210 9 1 0 -1.309628 0.635217 -0.708210 10 1 0 1.669304 0.616973 -1.526066 11 1 0 0.610688 2.085272 -1.344465 12 1 0 1.669304 0.616973 1.526066 13 1 0 -1.277858 -1.703447 1.590528 14 1 0 0.512364 -1.681013 1.599421 15 1 0 0.512364 -1.681013 -1.599421 16 1 0 -1.277858 -1.703447 -1.590528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3273068 3.8480405 2.3609695 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9496479806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.05D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001103 Ang= 0.13 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.462142437 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004872930 -0.030170148 -0.010927463 2 6 -0.084555116 0.015430001 0.120583269 3 6 -0.027000507 0.054098072 -0.005316074 4 6 0.010962718 0.042272751 -0.042151188 5 6 0.117910955 -0.047636983 -0.075866342 6 6 -0.019531036 -0.022568457 0.012751317 7 1 0.005243564 -0.007045862 -0.005001166 8 1 -0.026513772 0.010404884 0.033639040 9 1 0.034702687 -0.008663681 -0.025758317 10 1 -0.006363093 -0.001262331 0.002259694 11 1 -0.006815285 -0.003289602 0.006699344 12 1 0.001645257 -0.003756884 -0.005510680 13 1 0.012218853 -0.006979776 -0.017073072 14 1 0.006418184 0.001558471 -0.005922775 15 1 -0.005040849 0.005127893 0.005195743 16 1 -0.018155490 0.002481652 0.012398670 ------------------------------------------------------------------- Cartesian Forces: Max 0.120583269 RMS 0.034955707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089540649 RMS 0.027176274 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15673 0.00741 0.01818 0.01925 0.01996 Eigenvalues --- 0.03309 0.03660 0.03957 0.05037 0.05044 Eigenvalues --- 0.05208 0.05467 0.05560 0.05947 0.07364 Eigenvalues --- 0.07678 0.07767 0.07940 0.08147 0.08521 Eigenvalues --- 0.08682 0.10272 0.10897 0.12306 0.15977 Eigenvalues --- 0.15997 0.17544 0.21753 0.35958 0.36030 Eigenvalues --- 0.36030 0.36030 0.36038 0.36061 0.36063 Eigenvalues --- 0.36063 0.36079 0.36367 0.37015 0.38900 Eigenvalues --- 0.41451 0.436541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D4 1 0.57164 -0.56958 -0.17238 0.17238 -0.17223 D42 D17 D35 D36 D20 1 0.17223 -0.17159 0.17159 0.17147 -0.17147 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06598 -0.06598 -0.02679 -0.15673 2 R2 -0.57164 0.57164 0.00000 0.00741 3 R3 0.00414 -0.00414 0.00000 0.01818 4 R4 0.00344 -0.00344 0.00000 0.01925 5 R5 -0.06568 0.06568 0.00909 0.01996 6 R6 0.00008 -0.00008 0.00000 0.03309 7 R7 0.56958 -0.56958 -0.02193 0.03660 8 R8 -0.00411 0.00411 0.00000 0.03957 9 R9 -0.00341 0.00341 0.02263 0.05037 10 R10 -0.06568 0.06568 0.00000 0.05044 11 R11 -0.00341 0.00341 0.05616 0.05208 12 R12 -0.00411 0.00411 0.00000 0.05467 13 R13 0.06598 -0.06598 0.02764 0.05560 14 R14 0.00008 -0.00008 -0.00215 0.05947 15 R15 0.00344 -0.00344 0.00000 0.07364 16 R16 0.00414 -0.00414 -0.00141 0.07678 17 A1 0.11094 -0.11094 0.00524 0.07767 18 A2 -0.02457 0.02457 0.00000 0.07940 19 A3 -0.02792 0.02792 -0.00459 0.08147 20 A4 0.04455 -0.04455 -0.00316 0.08521 21 A5 0.00861 -0.00861 0.00000 0.08682 22 A6 -0.02494 0.02494 0.00000 0.10272 23 A7 -0.00040 0.00040 -0.07444 0.10897 24 A8 -0.01284 0.01284 0.00000 0.12306 25 A9 0.01324 -0.01324 0.00113 0.15977 26 A10 -0.11153 0.11153 0.00000 0.15997 27 A11 0.03476 -0.03476 0.00000 0.17544 28 A12 0.02686 -0.02686 0.04047 0.21753 29 A13 -0.04511 0.04511 0.00161 0.35958 30 A14 -0.00748 0.00748 0.00000 0.36030 31 A15 0.02887 -0.02887 0.00000 0.36030 32 A16 -0.11153 0.11153 -0.00314 0.36030 33 A17 -0.00748 0.00748 -0.00118 0.36038 34 A18 -0.04511 0.04511 -0.00148 0.36061 35 A19 0.02686 -0.02686 0.00000 0.36063 36 A20 0.03476 -0.03476 0.00000 0.36063 37 A21 0.02887 -0.02887 -0.00594 0.36079 38 A22 -0.00040 0.00040 0.00000 0.36367 39 A23 0.01324 -0.01324 -0.02025 0.37015 40 A24 -0.01284 0.01284 0.00000 0.38900 41 A25 0.11094 -0.11094 0.00000 0.41451 42 A26 0.00861 -0.00861 -0.05804 0.43654 43 A27 0.04455 -0.04455 0.000001000.00000 44 A28 -0.02792 0.02792 0.000001000.00000 45 A29 -0.02457 0.02457 0.000001000.00000 46 A30 -0.02494 0.02494 0.000001000.00000 47 D1 0.05625 -0.05625 0.000001000.00000 48 D2 0.05610 -0.05610 0.000001000.00000 49 D3 0.17238 -0.17238 0.000001000.00000 50 D4 0.17223 -0.17223 0.000001000.00000 51 D5 -0.01296 0.01296 0.000001000.00000 52 D6 -0.01311 0.01311 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01084 0.01084 0.000001000.00000 55 D9 -0.00933 0.00933 0.000001000.00000 56 D10 0.00933 -0.00933 0.000001000.00000 57 D11 -0.00151 0.00151 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01084 -0.01084 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00151 -0.00151 0.000001000.00000 62 D16 0.05576 -0.05576 0.000001000.00000 63 D17 0.17159 -0.17159 0.000001000.00000 64 D18 -0.01289 0.01289 0.000001000.00000 65 D19 0.05563 -0.05563 0.000001000.00000 66 D20 0.17147 -0.17147 0.000001000.00000 67 D21 -0.01301 0.01301 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00587 0.00587 0.000001000.00000 70 D24 -0.00336 0.00336 0.000001000.00000 71 D25 0.00336 -0.00336 0.000001000.00000 72 D26 -0.00251 0.00251 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00587 -0.00587 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00251 -0.00251 0.000001000.00000 77 D31 -0.05576 0.05576 0.000001000.00000 78 D32 -0.05563 0.05563 0.000001000.00000 79 D33 0.01289 -0.01289 0.000001000.00000 80 D34 0.01301 -0.01301 0.000001000.00000 81 D35 -0.17159 0.17159 0.000001000.00000 82 D36 -0.17147 0.17147 0.000001000.00000 83 D37 -0.05625 0.05625 0.000001000.00000 84 D38 0.01296 -0.01296 0.000001000.00000 85 D39 -0.17238 0.17238 0.000001000.00000 86 D40 -0.05610 0.05610 0.000001000.00000 87 D41 0.01311 -0.01311 0.000001000.00000 88 D42 -0.17223 0.17223 0.000001000.00000 RFO step: Lambda0=4.453898564D-03 Lambda=-8.07987357D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.06941352 RMS(Int)= 0.00300746 Iteration 2 RMS(Cart)= 0.00401637 RMS(Int)= 0.00043805 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00043801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043801 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68011 -0.04415 0.00000 -0.03198 -0.03198 2.64813 R2 4.38293 0.06419 0.00000 0.21773 0.21773 4.60066 R3 2.04070 -0.00557 0.00000 -0.00407 -0.00407 2.03663 R4 2.04104 -0.00489 0.00000 -0.00355 -0.00355 2.03749 R5 2.64607 -0.07061 0.00000 -0.03153 -0.03153 2.61454 R6 2.03256 -0.01831 0.00000 -0.01171 -0.01171 2.02085 R7 4.70907 0.08954 0.00000 0.09716 0.09715 4.80622 R8 2.03799 -0.00331 0.00000 -0.00164 -0.00164 2.03635 R9 2.03881 -0.00226 0.00000 -0.00105 -0.00105 2.03776 R10 2.64607 -0.07061 0.00000 -0.03153 -0.03153 2.61454 R11 2.03881 -0.00226 0.00000 -0.00105 -0.00105 2.03776 R12 2.03799 -0.00331 0.00000 -0.00164 -0.00164 2.03635 R13 2.68011 -0.04415 0.00000 -0.03198 -0.03198 2.64813 R14 2.03256 -0.01831 0.00000 -0.01171 -0.01171 2.02085 R15 2.04104 -0.00489 0.00000 -0.00355 -0.00355 2.03749 R16 2.04070 -0.00557 0.00000 -0.00407 -0.00407 2.03663 A1 1.47493 0.03633 0.00000 0.04228 0.04157 1.51650 A2 2.10113 -0.00432 0.00000 -0.00252 -0.00290 2.09823 A3 2.08048 -0.00644 0.00000 -0.00532 -0.00450 2.07598 A4 1.74276 0.00998 0.00000 0.00753 0.00783 1.75059 A5 1.91689 -0.04084 0.00000 -0.05620 -0.05610 1.86079 A6 2.00286 0.00754 0.00000 0.01023 0.00991 2.01278 A7 2.18425 0.03560 0.00000 0.02616 0.02602 2.21027 A8 2.04555 -0.01693 0.00000 -0.01048 -0.01083 2.03472 A9 2.05322 -0.01906 0.00000 -0.01644 -0.01678 2.03643 A10 1.41155 0.02958 0.00000 0.06550 0.06483 1.47638 A11 2.10571 -0.00470 0.00000 -0.00996 -0.01092 2.09479 A12 2.08327 -0.00611 0.00000 -0.01093 -0.00973 2.07353 A13 1.89599 0.00716 0.00000 0.01046 0.01089 1.90689 A14 1.90457 -0.04106 0.00000 -0.05521 -0.05514 1.84942 A15 1.95786 0.01195 0.00000 0.00846 0.00807 1.96592 A16 1.41155 0.02958 0.00000 0.06550 0.06483 1.47638 A17 1.90457 -0.04106 0.00000 -0.05521 -0.05514 1.84942 A18 1.89599 0.00716 0.00000 0.01046 0.01089 1.90689 A19 2.08327 -0.00611 0.00000 -0.01093 -0.00973 2.07353 A20 2.10571 -0.00470 0.00000 -0.00996 -0.01092 2.09479 A21 1.95786 0.01195 0.00000 0.00846 0.00807 1.96592 A22 2.18425 0.03560 0.00000 0.02616 0.02602 2.21027 A23 2.05322 -0.01906 0.00000 -0.01644 -0.01678 2.03643 A24 2.04555 -0.01693 0.00000 -0.01048 -0.01083 2.03472 A25 1.47493 0.03633 0.00000 0.04228 0.04157 1.51650 A26 1.91689 -0.04084 0.00000 -0.05620 -0.05610 1.86079 A27 1.74276 0.00998 0.00000 0.00753 0.00783 1.75059 A28 2.08048 -0.00644 0.00000 -0.00532 -0.00450 2.07598 A29 2.10113 -0.00432 0.00000 -0.00252 -0.00290 2.09823 A30 2.00286 0.00754 0.00000 0.01023 0.00991 2.01278 D1 1.83644 -0.05428 0.00000 -0.10669 -0.10690 1.72954 D2 -1.28478 -0.03028 0.00000 -0.06101 -0.06098 -1.34576 D3 -2.73255 -0.02163 0.00000 -0.07346 -0.07377 -2.80633 D4 0.42940 0.00237 0.00000 -0.02779 -0.02785 0.40155 D5 -0.07773 -0.02700 0.00000 -0.06520 -0.06527 -0.14300 D6 3.08423 -0.00301 0.00000 -0.01952 -0.01935 3.06488 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07873 -0.00248 0.00000 -0.00441 -0.00368 -2.08241 D9 2.09331 0.00078 0.00000 0.00349 0.00391 2.09722 D10 -2.09331 -0.00078 0.00000 -0.00349 -0.00391 -2.09722 D11 2.11115 -0.00326 0.00000 -0.00790 -0.00759 2.10356 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07873 0.00248 0.00000 0.00441 0.00368 2.08241 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11115 0.00326 0.00000 0.00790 0.00759 -2.10356 D16 -1.80456 0.05674 0.00000 0.09479 0.09496 -1.70960 D17 2.62303 0.03158 0.00000 0.04533 0.04569 2.66872 D18 0.06084 0.02556 0.00000 0.06674 0.06670 0.12754 D19 1.31659 0.03267 0.00000 0.04900 0.04906 1.36565 D20 -0.53901 0.00751 0.00000 -0.00045 -0.00021 -0.53921 D21 -3.10120 0.00149 0.00000 0.02095 0.02081 -3.08040 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06001 0.00251 0.00000 0.00842 0.00723 2.06725 D24 -2.08369 -0.00385 0.00000 -0.00897 -0.00988 -2.09357 D25 2.08369 0.00385 0.00000 0.00897 0.00988 2.09357 D26 -2.13948 0.00637 0.00000 0.01739 0.01711 -2.12237 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06001 -0.00251 0.00000 -0.00842 -0.00723 -2.06725 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.13948 -0.00637 0.00000 -0.01739 -0.01711 2.12237 D31 1.80456 -0.05674 0.00000 -0.09479 -0.09496 1.70960 D32 -1.31659 -0.03267 0.00000 -0.04900 -0.04906 -1.36565 D33 -0.06084 -0.02556 0.00000 -0.06674 -0.06670 -0.12754 D34 3.10120 -0.00149 0.00000 -0.02095 -0.02081 3.08040 D35 -2.62303 -0.03158 0.00000 -0.04533 -0.04569 -2.66872 D36 0.53901 -0.00751 0.00000 0.00045 0.00021 0.53921 D37 -1.83644 0.05428 0.00000 0.10669 0.10690 -1.72954 D38 0.07773 0.02700 0.00000 0.06520 0.06527 0.14300 D39 2.73255 0.02163 0.00000 0.07346 0.07377 2.80633 D40 1.28478 0.03028 0.00000 0.06101 0.06098 1.34576 D41 -3.08423 0.00301 0.00000 0.01952 0.01935 -3.06488 D42 -0.42940 -0.00237 0.00000 0.02779 0.02785 -0.40155 Item Value Threshold Converged? Maximum Force 0.089541 0.000450 NO RMS Force 0.027176 0.000300 NO Maximum Displacement 0.272703 0.001800 NO RMS Displacement 0.071352 0.001200 NO Predicted change in Energy=-9.031890D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707765 2.781401 0.180029 2 6 0 -1.209450 1.490668 -0.034549 3 6 0 -0.981040 0.374882 0.750992 4 6 0 0.800321 -0.180002 -0.977434 5 6 0 0.389199 0.992698 -1.585693 6 6 0 0.997407 2.250250 -1.474473 7 1 0 -1.175507 3.630436 -0.291010 8 1 0 -1.780134 1.341259 -0.926505 9 1 0 -0.516348 0.947598 -2.152736 10 1 0 1.948557 2.327312 -0.972597 11 1 0 0.799641 3.015189 -2.207465 12 1 0 -0.188490 2.992990 1.100945 13 1 0 -1.706950 -0.420943 0.781283 14 1 0 -0.458855 0.496227 1.686626 15 1 0 1.737957 -0.188067 -0.444906 16 1 0 0.572239 -1.130897 -1.430178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401329 0.000000 3 C 2.488375 1.383555 0.000000 4 C 3.519083 2.778371 2.543344 0.000000 5 C 2.742364 2.282477 2.778371 1.383555 0.000000 6 C 2.434565 2.742364 3.519083 2.488375 1.401329 7 H 1.077739 2.155350 3.423773 4.346782 3.328990 8 H 2.109122 1.069387 2.094381 2.995926 2.293911 9 H 2.973426 2.293911 2.995926 2.094381 1.069387 10 H 2.931005 3.398958 3.919857 2.757733 2.142120 11 H 2.833206 3.328990 4.346782 3.423773 2.155350 12 H 1.078195 2.142120 2.757733 3.919857 3.398958 13 H 3.408062 2.137135 1.077590 3.072059 3.463351 14 H 2.748420 2.124794 1.078338 3.023248 3.416687 15 H 3.897415 3.416687 3.023248 1.078338 2.124794 16 H 4.420096 3.463351 3.072059 1.077590 2.137135 6 7 8 9 10 6 C 0.000000 7 H 2.833206 0.000000 8 H 2.973426 2.451481 0.000000 9 H 2.109122 3.331387 1.804374 0.000000 10 H 1.078195 3.452893 3.857144 3.061388 0.000000 11 H 1.077739 2.820024 3.331387 2.451481 1.821560 12 H 2.931005 1.821560 3.061388 3.857144 3.051176 13 H 4.420096 4.224443 2.455046 3.449479 4.898136 14 H 3.897415 3.774639 3.047673 3.866231 4.027403 15 H 2.748420 4.805510 3.866231 3.047673 2.578749 16 H 3.408062 5.198328 3.449479 2.455046 3.750046 11 12 13 14 15 11 H 0.000000 12 H 3.452893 0.000000 13 H 5.198328 3.750046 0.000000 14 H 4.805510 2.578749 1.794043 0.000000 15 H 3.774639 4.027403 3.664036 3.136506 0.000000 16 H 4.224443 4.898136 3.254120 3.664036 1.794043 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730121 1.027303 1.217283 2 6 0 -0.383505 0.180085 1.141238 3 6 0 -0.383505 -1.197307 1.271672 4 6 0 -0.383505 -1.197307 -1.271672 5 6 0 -0.383505 0.180085 -1.141238 6 6 0 0.730121 1.027303 -1.217283 7 1 0 0.599035 2.079535 1.410012 8 1 0 -1.319003 0.639743 0.902187 9 1 0 -1.319003 0.639743 -0.902187 10 1 0 1.678151 0.616582 -1.525588 11 1 0 0.599035 2.079535 -1.410012 12 1 0 1.678151 0.616582 1.525588 13 1 0 -1.264934 -1.705227 1.627060 14 1 0 0.528089 -1.691118 1.568253 15 1 0 0.528089 -1.691118 -1.568253 16 1 0 -1.264934 -1.705227 -1.627060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3570874 3.5256491 2.2443655 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7001642381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.43D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001729 Ang= -0.20 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.525426944 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003271527 -0.028122603 -0.007147317 2 6 -0.040666430 0.017864147 0.062459554 3 6 -0.009633939 0.030924514 0.000629573 4 6 0.009868444 0.024849637 -0.018293279 5 6 0.064151404 -0.014785988 -0.039243524 6 6 -0.015336928 -0.022326180 0.010908171 7 1 0.006235421 -0.005101564 -0.005599163 8 1 -0.012629692 0.003531151 0.007563617 9 1 0.008041087 -0.002907674 -0.012492910 10 1 -0.004817829 0.000931361 0.002601514 11 1 -0.006771632 -0.001049944 0.007021373 12 1 0.002670251 -0.001401132 -0.004664051 13 1 0.010780054 -0.006542050 -0.015194869 14 1 0.005812493 -0.000511727 -0.004902134 15 1 -0.004713347 0.002767010 0.005310921 16 1 -0.016260884 0.001881043 0.011042523 ------------------------------------------------------------------- Cartesian Forces: Max 0.064151404 RMS 0.018908271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031930965 RMS 0.012363638 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17268 0.00680 0.01823 0.01932 0.02045 Eigenvalues --- 0.02903 0.03277 0.04365 0.05175 0.05447 Eigenvalues --- 0.05678 0.05711 0.05994 0.07085 0.07247 Eigenvalues --- 0.07735 0.07892 0.07925 0.08267 0.08318 Eigenvalues --- 0.08466 0.10231 0.12240 0.15915 0.15967 Eigenvalues --- 0.16165 0.17758 0.32396 0.36014 0.36030 Eigenvalues --- 0.36030 0.36030 0.36054 0.36061 0.36063 Eigenvalues --- 0.36063 0.36367 0.36368 0.39223 0.39611 Eigenvalues --- 0.41615 0.497411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D4 1 0.57562 -0.57274 -0.17045 0.17045 -0.16973 D42 D17 D35 D20 D36 1 0.16973 -0.16796 0.16796 -0.16782 0.16782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06624 -0.06624 -0.01173 -0.17268 2 R2 -0.57562 0.57562 0.00000 0.00680 3 R3 0.00418 -0.00418 0.00000 0.01823 4 R4 0.00347 -0.00347 0.00000 0.01932 5 R5 -0.06578 0.06578 0.00044 0.02045 6 R6 0.00011 -0.00011 -0.01802 0.02903 7 R7 0.57274 -0.57274 0.00000 0.03277 8 R8 -0.00413 0.00413 0.00000 0.04365 9 R9 -0.00343 0.00343 0.01135 0.05175 10 R10 -0.06578 0.06578 0.00000 0.05447 11 R11 -0.00343 0.00343 0.00451 0.05678 12 R12 -0.00413 0.00413 0.00000 0.05711 13 R13 0.06624 -0.06624 -0.00198 0.05994 14 R14 0.00011 -0.00011 0.00155 0.07085 15 R15 0.00347 -0.00347 0.00000 0.07247 16 R16 0.00418 -0.00418 0.00000 0.07735 17 A1 0.11100 -0.11100 -0.00427 0.07892 18 A2 -0.02734 0.02734 0.00276 0.07925 19 A3 -0.02547 0.02547 -0.00055 0.08267 20 A4 0.04438 -0.04438 0.00000 0.08318 21 A5 0.00828 -0.00828 -0.00824 0.08466 22 A6 -0.02336 0.02336 0.00000 0.10231 23 A7 -0.00042 0.00042 0.00000 0.12240 24 A8 -0.01270 0.01270 0.00830 0.15915 25 A9 0.01314 -0.01314 0.00000 0.15967 26 A10 -0.11160 0.11160 -0.01941 0.16165 27 A11 0.04003 -0.04003 0.00000 0.17758 28 A12 0.02607 -0.02607 0.01443 0.32396 29 A13 -0.04527 0.04527 -0.00244 0.36014 30 A14 -0.00762 0.00762 -0.00165 0.36030 31 A15 0.02823 -0.02823 0.00000 0.36030 32 A16 -0.11160 0.11160 0.00000 0.36030 33 A17 -0.00762 0.00762 -0.00239 0.36054 34 A18 -0.04527 0.04527 0.00059 0.36061 35 A19 0.02607 -0.02607 0.00000 0.36063 36 A20 0.04003 -0.04003 0.00000 0.36063 37 A21 0.02823 -0.02823 0.00000 0.36367 38 A22 -0.00042 0.00042 0.00205 0.36368 39 A23 0.01314 -0.01314 0.00000 0.39223 40 A24 -0.01270 0.01270 -0.00377 0.39611 41 A25 0.11100 -0.11100 0.00000 0.41615 42 A26 0.00828 -0.00828 -0.04547 0.49741 43 A27 0.04438 -0.04438 0.000001000.00000 44 A28 -0.02547 0.02547 0.000001000.00000 45 A29 -0.02734 0.02734 0.000001000.00000 46 A30 -0.02336 0.02336 0.000001000.00000 47 D1 0.05579 -0.05579 0.000001000.00000 48 D2 0.05507 -0.05507 0.000001000.00000 49 D3 0.17045 -0.17045 0.000001000.00000 50 D4 0.16973 -0.16973 0.000001000.00000 51 D5 -0.01320 0.01320 0.000001000.00000 52 D6 -0.01392 0.01392 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00875 0.00875 0.000001000.00000 55 D9 -0.00609 0.00609 0.000001000.00000 56 D10 0.00609 -0.00609 0.000001000.00000 57 D11 -0.00266 0.00266 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00875 -0.00875 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00266 -0.00266 0.000001000.00000 62 D16 0.05489 -0.05489 0.000001000.00000 63 D17 0.16796 -0.16796 0.000001000.00000 64 D18 -0.01318 0.01318 0.000001000.00000 65 D19 0.05476 -0.05476 0.000001000.00000 66 D20 0.16782 -0.16782 0.000001000.00000 67 D21 -0.01332 0.01332 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00379 0.00379 0.000001000.00000 70 D24 0.00051 -0.00051 0.000001000.00000 71 D25 -0.00051 0.00051 0.000001000.00000 72 D26 -0.00430 0.00430 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00379 -0.00379 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00430 -0.00430 0.000001000.00000 77 D31 -0.05489 0.05489 0.000001000.00000 78 D32 -0.05476 0.05476 0.000001000.00000 79 D33 0.01318 -0.01318 0.000001000.00000 80 D34 0.01332 -0.01332 0.000001000.00000 81 D35 -0.16796 0.16796 0.000001000.00000 82 D36 -0.16782 0.16782 0.000001000.00000 83 D37 -0.05579 0.05579 0.000001000.00000 84 D38 0.01320 -0.01320 0.000001000.00000 85 D39 -0.17045 0.17045 0.000001000.00000 86 D40 -0.05507 0.05507 0.000001000.00000 87 D41 0.01392 -0.01392 0.000001000.00000 88 D42 -0.16973 0.16973 0.000001000.00000 RFO step: Lambda0=7.930365491D-04 Lambda=-1.73629497D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05819342 RMS(Int)= 0.00314913 Iteration 2 RMS(Cart)= 0.00330906 RMS(Int)= 0.00123360 Iteration 3 RMS(Cart)= 0.00001662 RMS(Int)= 0.00123355 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123355 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64813 -0.03125 0.00000 -0.02869 -0.02869 2.61944 R2 4.60066 0.01933 0.00000 0.00692 0.00672 4.60738 R3 2.03663 -0.00428 0.00000 -0.00683 -0.00683 2.02980 R4 2.03749 -0.00297 0.00000 -0.00397 -0.00397 2.03352 R5 2.61454 -0.03193 0.00000 -0.02101 -0.02102 2.59352 R6 2.02085 -0.00006 0.00000 0.01788 0.01788 2.03872 R7 4.80622 0.02944 0.00000 -0.09538 -0.09518 4.71104 R8 2.03635 -0.00286 0.00000 -0.00403 -0.00403 2.03232 R9 2.03776 -0.00150 0.00000 -0.00128 -0.00128 2.03649 R10 2.61454 -0.03193 0.00000 -0.02101 -0.02102 2.59352 R11 2.03776 -0.00150 0.00000 -0.00128 -0.00128 2.03649 R12 2.03635 -0.00286 0.00000 -0.00403 -0.00403 2.03232 R13 2.64813 -0.03125 0.00000 -0.02869 -0.02869 2.61944 R14 2.02085 -0.00006 0.00000 0.01788 0.01788 2.03872 R15 2.03749 -0.00297 0.00000 -0.00397 -0.00397 2.03352 R16 2.03663 -0.00428 0.00000 -0.00683 -0.00683 2.02980 A1 1.51650 0.01461 0.00000 0.03714 0.04038 1.55689 A2 2.09823 -0.00197 0.00000 0.00380 0.00382 2.10205 A3 2.07598 -0.00109 0.00000 0.01053 0.01039 2.08637 A4 1.75059 0.00224 0.00000 -0.04909 -0.05073 1.69986 A5 1.86079 -0.01932 0.00000 -0.04530 -0.04665 1.81414 A6 2.01278 0.00393 0.00000 0.01216 0.01021 2.02299 A7 2.21027 0.00349 0.00000 -0.05187 -0.05339 2.15688 A8 2.03472 -0.00254 0.00000 0.02201 0.02079 2.05551 A9 2.03643 -0.00171 0.00000 0.02459 0.02323 2.05967 A10 1.47638 0.01239 0.00000 0.05722 0.06037 1.53676 A11 2.09479 -0.00127 0.00000 0.00767 0.00821 2.10300 A12 2.07353 -0.00134 0.00000 0.00959 0.00999 2.08352 A13 1.90689 -0.00175 0.00000 -0.06328 -0.06587 1.84102 A14 1.84942 -0.02007 0.00000 -0.05124 -0.05248 1.79695 A15 1.96592 0.00742 0.00000 0.01623 0.01327 1.97919 A16 1.47638 0.01239 0.00000 0.05722 0.06037 1.53676 A17 1.84942 -0.02007 0.00000 -0.05124 -0.05248 1.79695 A18 1.90689 -0.00175 0.00000 -0.06328 -0.06587 1.84102 A19 2.07353 -0.00134 0.00000 0.00959 0.00999 2.08352 A20 2.09479 -0.00127 0.00000 0.00767 0.00821 2.10300 A21 1.96592 0.00742 0.00000 0.01623 0.01327 1.97919 A22 2.21027 0.00349 0.00000 -0.05187 -0.05339 2.15688 A23 2.03643 -0.00171 0.00000 0.02459 0.02323 2.05967 A24 2.03472 -0.00254 0.00000 0.02201 0.02079 2.05551 A25 1.51650 0.01461 0.00000 0.03714 0.04038 1.55689 A26 1.86079 -0.01932 0.00000 -0.04530 -0.04665 1.81414 A27 1.75059 0.00224 0.00000 -0.04909 -0.05073 1.69986 A28 2.07598 -0.00109 0.00000 0.01053 0.01039 2.08637 A29 2.09823 -0.00197 0.00000 0.00380 0.00382 2.10205 A30 2.01278 0.00393 0.00000 0.01216 0.01021 2.02299 D1 1.72954 -0.02611 0.00000 -0.10933 -0.10863 1.62091 D2 -1.34576 -0.01178 0.00000 -0.01152 -0.01165 -1.35742 D3 -2.80633 -0.01511 0.00000 -0.14439 -0.14355 -2.94988 D4 0.40155 -0.00077 0.00000 -0.04659 -0.04657 0.35498 D5 -0.14300 -0.01201 0.00000 -0.07940 -0.07934 -0.22234 D6 3.06488 0.00232 0.00000 0.01841 0.01764 3.08252 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08241 -0.00138 0.00000 -0.01786 -0.01730 -2.09971 D9 2.09722 0.00070 0.00000 0.00840 0.00773 2.10495 D10 -2.09722 -0.00070 0.00000 -0.00840 -0.00773 -2.10495 D11 2.10356 -0.00208 0.00000 -0.02626 -0.02503 2.07853 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08241 0.00138 0.00000 0.01786 0.01730 2.09971 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10356 0.00208 0.00000 0.02626 0.02503 -2.07853 D16 -1.70960 0.02721 0.00000 0.10095 0.09948 -1.61012 D17 2.66872 0.02220 0.00000 0.14043 0.13941 2.80813 D18 0.12754 0.01096 0.00000 0.07405 0.07374 0.20129 D19 1.36565 0.01283 0.00000 0.00297 0.00219 1.36784 D20 -0.53921 0.00782 0.00000 0.04245 0.04212 -0.49709 D21 -3.08040 -0.00342 0.00000 -0.02393 -0.02354 -3.10394 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06725 0.00106 0.00000 0.02324 0.02234 2.08958 D24 -2.09357 -0.00281 0.00000 -0.02228 -0.02106 -2.11462 D25 2.09357 0.00281 0.00000 0.02228 0.02106 2.11462 D26 -2.12237 0.00387 0.00000 0.04552 0.04339 -2.07898 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06725 -0.00106 0.00000 -0.02324 -0.02234 -2.08958 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.12237 -0.00387 0.00000 -0.04552 -0.04339 2.07898 D31 1.70960 -0.02721 0.00000 -0.10095 -0.09948 1.61012 D32 -1.36565 -0.01283 0.00000 -0.00297 -0.00219 -1.36784 D33 -0.12754 -0.01096 0.00000 -0.07405 -0.07374 -0.20129 D34 3.08040 0.00342 0.00000 0.02393 0.02354 3.10394 D35 -2.66872 -0.02220 0.00000 -0.14043 -0.13941 -2.80813 D36 0.53921 -0.00782 0.00000 -0.04245 -0.04212 0.49709 D37 -1.72954 0.02611 0.00000 0.10933 0.10863 -1.62091 D38 0.14300 0.01201 0.00000 0.07940 0.07934 0.22234 D39 2.80633 0.01511 0.00000 0.14439 0.14355 2.94988 D40 1.34576 0.01178 0.00000 0.01152 0.01165 1.35742 D41 -3.06488 -0.00232 0.00000 -0.01841 -0.01764 -3.08252 D42 -0.40155 0.00077 0.00000 0.04659 0.04657 -0.35498 Item Value Threshold Converged? Maximum Force 0.031931 0.000450 NO RMS Force 0.012364 0.000300 NO Maximum Displacement 0.185945 0.001800 NO RMS Displacement 0.059560 0.001200 NO Predicted change in Energy=-2.656980D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712961 2.755427 0.185627 2 6 0 -1.275201 1.505371 -0.020894 3 6 0 -0.960729 0.398595 0.727254 4 6 0 0.785354 -0.145300 -0.966942 5 6 0 0.405451 0.981858 -1.651604 6 6 0 0.994700 2.223501 -1.471290 7 1 0 -1.116654 3.621469 -0.305028 8 1 0 -1.877850 1.365012 -0.904649 9 1 0 -0.490128 0.932745 -2.251134 10 1 0 1.918563 2.297957 -0.924564 11 1 0 0.784667 3.029219 -2.149849 12 1 0 -0.152301 2.943019 1.084762 13 1 0 -1.617955 -0.452482 0.745566 14 1 0 -0.389514 0.517795 1.633268 15 1 0 1.695062 -0.131538 -0.389363 16 1 0 0.530279 -1.121644 -1.338831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386148 0.000000 3 C 2.430927 1.372433 0.000000 4 C 3.462308 2.804569 2.492976 0.000000 5 C 2.787797 2.399556 2.804569 1.372433 0.000000 6 C 2.438119 2.787797 3.462308 2.430927 1.386148 7 H 1.074122 2.140967 3.387748 4.271336 3.331308 8 H 2.116346 1.078846 2.106700 3.062283 2.432737 9 H 3.051168 2.432737 3.062283 2.106700 1.078846 10 H 2.892528 3.412468 3.824448 2.693596 2.133123 11 H 2.787884 3.331308 4.271336 3.387748 2.140967 12 H 1.076093 2.133123 2.693596 3.824448 3.412468 13 H 3.379826 2.130288 1.075459 2.966974 3.449336 14 H 2.684638 2.120377 1.077662 2.929351 3.411408 15 H 3.803125 3.411408 2.929351 1.077662 2.120377 16 H 4.347562 3.449336 2.966974 1.075459 2.130288 6 7 8 9 10 6 C 0.000000 7 H 2.787884 0.000000 8 H 3.051168 2.455720 0.000000 9 H 2.116346 3.377736 1.981324 0.000000 10 H 1.076093 3.368686 3.909415 3.070078 0.000000 11 H 1.074122 2.714617 3.377736 2.455720 1.822577 12 H 2.892528 1.822577 3.070078 3.909415 2.956683 13 H 4.347562 4.236995 2.468611 3.488704 4.781339 14 H 3.803125 3.730752 3.061690 3.907797 3.877976 15 H 2.684638 4.690194 3.907797 3.061690 2.497767 16 H 3.379826 5.126232 3.488704 2.468611 3.713842 11 12 13 14 15 11 H 0.000000 12 H 3.368686 0.000000 13 H 5.126232 3.713842 0.000000 14 H 4.690194 2.497767 1.799589 0.000000 15 H 3.730752 3.877976 3.516695 2.976260 0.000000 16 H 4.236995 4.781339 3.067147 3.516695 1.799589 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753689 0.975741 1.219060 2 6 0 -0.400238 0.207961 1.199778 3 6 0 -0.400238 -1.163677 1.246488 4 6 0 -0.400238 -1.163677 -1.246488 5 6 0 -0.400238 0.207961 -1.199778 6 6 0 0.753689 0.975741 -1.219060 7 1 0 0.697316 2.039436 1.357308 8 1 0 -1.333164 0.707789 0.990662 9 1 0 -1.333164 0.707789 -0.990662 10 1 0 1.691921 0.516971 -1.478341 11 1 0 0.697316 2.039436 -1.357308 12 1 0 1.691921 0.516971 1.478341 13 1 0 -1.287151 -1.699942 1.533574 14 1 0 0.511797 -1.684404 1.488130 15 1 0 0.511797 -1.684404 -1.488130 16 1 0 -1.287151 -1.699942 -1.533574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4573637 3.4870298 2.2758843 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4235327272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.000000 0.000000 0.015604 Ang= 1.79 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.554409918 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001385365 -0.015907377 -0.012029502 2 6 -0.023358629 0.018145332 0.038706525 3 6 -0.004313805 0.006604809 -0.000175091 4 6 0.001770411 0.004709612 -0.006078509 5 6 0.041951921 -0.002198518 -0.024663264 6 6 -0.016287073 -0.010402517 0.005117784 7 1 0.003691832 -0.002039615 -0.003413233 8 1 -0.006066959 0.003103763 0.010371872 9 1 0.010707723 -0.002121452 -0.005904335 10 1 -0.003511910 0.000721128 0.002241502 11 1 -0.003802935 0.000294961 0.003858820 12 1 0.002287932 -0.001085488 -0.003385993 13 1 0.007745316 -0.004487269 -0.011238245 14 1 0.003877839 0.000260729 -0.004523566 15 1 -0.004153409 0.002762415 0.003269026 16 1 -0.011923620 0.001639488 0.007846211 ------------------------------------------------------------------- Cartesian Forces: Max 0.041951921 RMS 0.011687487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019393006 RMS 0.007927986 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22047 0.00647 0.01196 0.01815 0.01968 Eigenvalues --- 0.02230 0.03481 0.04492 0.05446 0.05718 Eigenvalues --- 0.05749 0.05937 0.06400 0.07290 0.07304 Eigenvalues --- 0.07642 0.07820 0.08099 0.08128 0.08305 Eigenvalues --- 0.08514 0.09965 0.12610 0.15770 0.15770 Eigenvalues --- 0.16202 0.17604 0.32348 0.36025 0.36030 Eigenvalues --- 0.36030 0.36031 0.36060 0.36063 0.36063 Eigenvalues --- 0.36067 0.36367 0.38857 0.39315 0.40660 Eigenvalues --- 0.41489 0.495231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.56323 -0.56073 0.18606 0.18606 -0.17793 R5 D17 D35 D20 D36 1 -0.17793 0.14760 -0.14760 0.13897 -0.13897 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06552 0.18606 0.00111 -0.22047 2 R2 -0.57248 -0.56073 0.00000 0.00647 3 R3 0.00406 -0.00110 -0.03405 0.01196 4 R4 0.00339 -0.00099 0.00000 0.01815 5 R5 -0.06663 -0.17793 0.00000 0.01968 6 R6 0.00003 0.01974 0.01252 0.02230 7 R7 0.57500 0.56323 0.00000 0.03481 8 R8 -0.00422 -0.00249 0.00000 0.04492 9 R9 -0.00348 0.00091 -0.01721 0.05446 10 R10 -0.06663 -0.17793 0.00219 0.05718 11 R11 -0.00348 0.00091 0.00000 0.05749 12 R12 -0.00422 -0.00249 0.00000 0.05937 13 R13 0.06552 0.18606 0.00042 0.06400 14 R14 0.00003 0.01974 0.00220 0.07290 15 R15 0.00339 -0.00099 0.00000 0.07304 16 R16 0.00406 -0.00110 0.00000 0.07642 17 A1 0.11189 0.10991 0.00832 0.07820 18 A2 -0.02402 -0.02034 0.00000 0.08099 19 A3 -0.02219 -0.02705 -0.00075 0.08128 20 A4 0.04072 -0.00191 -0.00349 0.08305 21 A5 0.00830 0.02302 -0.00497 0.08514 22 A6 -0.01901 -0.00610 0.00000 0.09965 23 A7 -0.00023 -0.04471 0.00000 0.12610 24 A8 -0.01289 0.02419 0.00000 0.15770 25 A9 0.01293 0.01898 0.00902 0.15770 26 A10 -0.10951 -0.10908 -0.02215 0.16202 27 A11 0.03665 0.03211 0.00000 0.17604 28 A12 0.02313 0.03044 0.02089 0.32348 29 A13 -0.04166 -0.02055 -0.00309 0.36025 30 A14 -0.01103 -0.00278 0.00000 0.36030 31 A15 0.02375 0.00681 0.00000 0.36030 32 A16 -0.10951 -0.10908 -0.00043 0.36031 33 A17 -0.01103 -0.00278 -0.00050 0.36060 34 A18 -0.04166 -0.02055 0.00000 0.36063 35 A19 0.02313 0.03044 0.00000 0.36063 36 A20 0.03665 0.03211 -0.00262 0.36067 37 A21 0.02375 0.00681 0.00000 0.36367 38 A22 -0.00023 -0.04471 -0.01444 0.38857 39 A23 0.01293 0.01898 0.00000 0.39315 40 A24 -0.01289 0.02419 -0.00632 0.40660 41 A25 0.11189 0.10991 0.00000 0.41489 42 A26 0.00830 0.02302 -0.05027 0.49523 43 A27 0.04072 -0.00191 0.000001000.00000 44 A28 -0.02219 -0.02705 0.000001000.00000 45 A29 -0.02402 -0.02034 0.000001000.00000 46 A30 -0.01901 -0.00610 0.000001000.00000 47 D1 0.05708 0.05579 0.000001000.00000 48 D2 0.05727 0.06484 0.000001000.00000 49 D3 0.16891 0.11717 0.000001000.00000 50 D4 0.16911 0.12622 0.000001000.00000 51 D5 -0.01475 -0.03123 0.000001000.00000 52 D6 -0.01455 -0.02218 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00929 -0.00560 0.000001000.00000 55 D9 -0.00585 -0.00499 0.000001000.00000 56 D10 0.00585 0.00499 0.000001000.00000 57 D11 -0.00345 -0.00060 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00929 0.00560 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00345 0.00060 0.000001000.00000 62 D16 0.06159 0.06216 0.000001000.00000 63 D17 0.17131 0.14760 0.000001000.00000 64 D18 -0.01130 -0.00023 0.000001000.00000 65 D19 0.05913 0.05353 0.000001000.00000 66 D20 0.16886 0.13897 0.000001000.00000 67 D21 -0.01376 -0.00886 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00407 0.00432 0.000001000.00000 70 D24 0.00019 0.00212 0.000001000.00000 71 D25 -0.00019 -0.00212 0.000001000.00000 72 D26 -0.00426 0.00220 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00407 -0.00432 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00426 -0.00220 0.000001000.00000 77 D31 -0.06159 -0.06216 0.000001000.00000 78 D32 -0.05913 -0.05353 0.000001000.00000 79 D33 0.01130 0.00023 0.000001000.00000 80 D34 0.01376 0.00886 0.000001000.00000 81 D35 -0.17131 -0.14760 0.000001000.00000 82 D36 -0.16886 -0.13897 0.000001000.00000 83 D37 -0.05708 -0.05579 0.000001000.00000 84 D38 0.01475 0.03123 0.000001000.00000 85 D39 -0.16891 -0.11717 0.000001000.00000 86 D40 -0.05727 -0.06484 0.000001000.00000 87 D41 0.01455 0.02218 0.000001000.00000 88 D42 -0.16911 -0.12622 0.000001000.00000 RFO step: Lambda0=5.590663819D-06 Lambda=-3.89241171D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.07440001 RMS(Int)= 0.00356329 Iteration 2 RMS(Cart)= 0.00431746 RMS(Int)= 0.00130629 Iteration 3 RMS(Cart)= 0.00002069 RMS(Int)= 0.00130619 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130619 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61944 -0.01711 0.00000 -0.01039 -0.01038 2.60906 R2 4.60738 0.00938 0.00000 -0.09856 -0.09840 4.50898 R3 2.02980 -0.00147 0.00000 -0.00188 -0.00188 2.02792 R4 2.03352 -0.00183 0.00000 -0.00421 -0.00421 2.02931 R5 2.59352 -0.00933 0.00000 0.00526 0.00526 2.59878 R6 2.03872 -0.00551 0.00000 -0.00584 -0.00584 2.03289 R7 4.71104 0.01168 0.00000 -0.15287 -0.15303 4.55802 R8 2.03232 -0.00137 0.00000 -0.00248 -0.00248 2.02984 R9 2.03649 -0.00172 0.00000 -0.00482 -0.00482 2.03166 R10 2.59352 -0.00933 0.00000 0.00526 0.00526 2.59878 R11 2.03649 -0.00172 0.00000 -0.00482 -0.00482 2.03166 R12 2.03232 -0.00137 0.00000 -0.00248 -0.00248 2.02984 R13 2.61944 -0.01711 0.00000 -0.01039 -0.01038 2.60906 R14 2.03872 -0.00551 0.00000 -0.00584 -0.00584 2.03289 R15 2.03352 -0.00183 0.00000 -0.00421 -0.00421 2.02931 R16 2.02980 -0.00147 0.00000 -0.00188 -0.00188 2.02792 A1 1.55689 0.01070 0.00000 0.06137 0.06348 1.62036 A2 2.10205 -0.00062 0.00000 0.00909 0.00908 2.11113 A3 2.08637 -0.00079 0.00000 -0.00169 -0.00071 2.08566 A4 1.69986 0.00232 0.00000 -0.02470 -0.02629 1.67357 A5 1.81414 -0.01480 0.00000 -0.07355 -0.07438 1.73976 A6 2.02299 0.00198 0.00000 0.00705 0.00520 2.02819 A7 2.15688 0.00588 0.00000 -0.02619 -0.02720 2.12968 A8 2.05551 -0.00390 0.00000 0.00629 0.00506 2.06057 A9 2.05967 -0.00331 0.00000 0.00753 0.00624 2.06591 A10 1.53676 0.01034 0.00000 0.07261 0.07436 1.61111 A11 2.10300 -0.00055 0.00000 0.01236 0.01335 2.11636 A12 2.08352 -0.00124 0.00000 -0.00083 0.00043 2.08395 A13 1.84102 -0.00221 0.00000 -0.06632 -0.06822 1.77279 A14 1.79695 -0.01524 0.00000 -0.07877 -0.07977 1.71718 A15 1.97919 0.00498 0.00000 0.02377 0.01912 1.99831 A16 1.53676 0.01034 0.00000 0.07261 0.07436 1.61111 A17 1.79695 -0.01524 0.00000 -0.07877 -0.07977 1.71718 A18 1.84102 -0.00221 0.00000 -0.06632 -0.06822 1.77279 A19 2.08352 -0.00124 0.00000 -0.00083 0.00043 2.08395 A20 2.10300 -0.00055 0.00000 0.01236 0.01335 2.11636 A21 1.97919 0.00498 0.00000 0.02377 0.01912 1.99831 A22 2.15688 0.00588 0.00000 -0.02619 -0.02720 2.12968 A23 2.05967 -0.00331 0.00000 0.00753 0.00624 2.06591 A24 2.05551 -0.00390 0.00000 0.00629 0.00506 2.06057 A25 1.55689 0.01070 0.00000 0.06137 0.06348 1.62036 A26 1.81414 -0.01480 0.00000 -0.07355 -0.07438 1.73976 A27 1.69986 0.00232 0.00000 -0.02470 -0.02629 1.67357 A28 2.08637 -0.00079 0.00000 -0.00169 -0.00071 2.08566 A29 2.10205 -0.00062 0.00000 0.00909 0.00908 2.11113 A30 2.02299 0.00198 0.00000 0.00705 0.00520 2.02819 D1 1.62091 -0.01927 0.00000 -0.12929 -0.12882 1.49209 D2 -1.35742 -0.00929 0.00000 -0.04016 -0.04021 -1.39763 D3 -2.94988 -0.01028 0.00000 -0.12106 -0.12031 -3.07019 D4 0.35498 -0.00031 0.00000 -0.03193 -0.03170 0.32327 D5 -0.22234 -0.00826 0.00000 -0.07972 -0.07973 -0.30206 D6 3.08252 0.00171 0.00000 0.00941 0.00888 3.09140 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09971 -0.00026 0.00000 -0.00591 -0.00465 -2.10436 D9 2.10495 0.00104 0.00000 0.01644 0.01610 2.12105 D10 -2.10495 -0.00104 0.00000 -0.01644 -0.01610 -2.12105 D11 2.07853 -0.00129 0.00000 -0.02234 -0.02076 2.05778 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09971 0.00026 0.00000 0.00591 0.00465 2.10436 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07853 0.00129 0.00000 0.02234 0.02076 -2.05778 D16 -1.61012 0.01939 0.00000 0.12367 0.12314 -1.48699 D17 2.80813 0.01580 0.00000 0.15551 0.15490 2.96303 D18 0.20129 0.00762 0.00000 0.07430 0.07399 0.27527 D19 1.36784 0.00935 0.00000 0.03422 0.03415 1.40200 D20 -0.49709 0.00576 0.00000 0.06607 0.06592 -0.43117 D21 -3.10394 -0.00243 0.00000 -0.01514 -0.01500 -3.11893 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08958 -0.00014 0.00000 0.00971 0.00780 2.09738 D24 -2.11462 -0.00228 0.00000 -0.02647 -0.02466 -2.13928 D25 2.11462 0.00228 0.00000 0.02647 0.02466 2.13928 D26 -2.07898 0.00214 0.00000 0.03617 0.03246 -2.04652 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08958 0.00014 0.00000 -0.00971 -0.00780 -2.09738 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.07898 -0.00214 0.00000 -0.03617 -0.03246 2.04652 D31 1.61012 -0.01939 0.00000 -0.12367 -0.12314 1.48699 D32 -1.36784 -0.00935 0.00000 -0.03422 -0.03415 -1.40200 D33 -0.20129 -0.00762 0.00000 -0.07430 -0.07399 -0.27527 D34 3.10394 0.00243 0.00000 0.01514 0.01500 3.11893 D35 -2.80813 -0.01580 0.00000 -0.15551 -0.15490 -2.96303 D36 0.49709 -0.00576 0.00000 -0.06607 -0.06592 0.43117 D37 -1.62091 0.01927 0.00000 0.12929 0.12882 -1.49209 D38 0.22234 0.00826 0.00000 0.07972 0.07973 0.30206 D39 2.94988 0.01028 0.00000 0.12106 0.12031 3.07019 D40 1.35742 0.00929 0.00000 0.04016 0.04021 1.39763 D41 -3.08252 -0.00171 0.00000 -0.00941 -0.00888 -3.09140 D42 -0.35498 0.00031 0.00000 0.03193 0.03170 -0.32327 Item Value Threshold Converged? Maximum Force 0.019393 0.000450 NO RMS Force 0.007928 0.000300 NO Maximum Displacement 0.210787 0.001800 NO RMS Displacement 0.075016 0.001200 NO Predicted change in Energy=-2.313613D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700507 2.740230 0.165030 2 6 0 -1.331399 1.522434 0.006428 3 6 0 -0.933955 0.400181 0.694760 4 6 0 0.755411 -0.126047 -0.944405 5 6 0 0.435614 0.972019 -1.708077 6 6 0 0.970683 2.219664 -1.456500 7 1 0 -1.064890 3.619442 -0.330768 8 1 0 -1.989393 1.399244 -0.835667 9 1 0 -0.416103 0.909174 -2.362206 10 1 0 1.848913 2.304759 -0.844410 11 1 0 0.760521 3.050838 -2.101935 12 1 0 -0.075233 2.904119 1.022558 13 1 0 -1.526158 -0.495953 0.689216 14 1 0 -0.293420 0.505881 1.551733 15 1 0 1.615616 -0.088772 -0.300575 16 1 0 0.465083 -1.116213 -1.242854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380655 0.000000 3 C 2.410590 1.375215 0.000000 4 C 3.400895 2.824243 2.411998 0.000000 5 C 2.815293 2.522860 2.824243 1.375215 0.000000 6 C 2.386048 2.815293 3.400895 2.410590 1.380655 7 H 1.073128 2.140601 3.381198 4.209363 3.340261 8 H 2.112076 1.075758 2.110518 3.142020 2.612333 9 H 3.133780 2.612333 3.142020 2.110518 1.075758 10 H 2.776355 3.383836 3.706861 2.667314 2.125918 11 H 2.714813 3.340261 4.209363 3.381198 2.140601 12 H 1.073864 2.125918 2.667314 3.706861 3.383836 13 H 3.380732 2.139630 1.074146 2.830390 3.427902 14 H 2.661011 2.121025 1.075109 2.780302 3.372704 15 H 3.685712 3.372704 2.780302 1.075109 2.121025 16 H 4.267656 3.427902 2.830390 1.074146 2.139630 6 7 8 9 10 6 C 0.000000 7 H 2.714813 0.000000 8 H 3.133780 2.457419 0.000000 9 H 2.112076 3.448655 2.246271 0.000000 10 H 1.073864 3.237664 3.943682 3.062949 0.000000 11 H 1.073128 2.606236 3.448655 2.457419 1.822801 12 H 2.776355 1.822801 3.062949 3.943682 2.747206 13 H 4.267656 4.264928 2.476212 3.538047 4.646192 14 H 3.685712 3.719306 3.061715 3.936573 3.683347 15 H 2.661011 4.575684 3.936573 3.061715 2.465598 16 H 3.380732 5.059560 3.538047 2.476212 3.711710 11 12 13 14 15 11 H 0.000000 12 H 3.237664 0.000000 13 H 5.059560 3.711710 0.000000 14 H 4.575684 2.465598 1.807554 0.000000 15 H 3.719306 3.683347 3.319070 2.725633 0.000000 16 H 4.264928 4.646192 2.843002 3.319070 1.807554 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759528 0.957594 1.193024 2 6 0 -0.406950 0.222163 1.261430 3 6 0 -0.406950 -1.151934 1.205999 4 6 0 -0.406950 -1.151934 -1.205999 5 6 0 -0.406950 0.222163 -1.261430 6 6 0 0.759528 0.957594 -1.193024 7 1 0 0.746432 2.024979 1.303118 8 1 0 -1.340072 0.739283 1.123135 9 1 0 -1.340072 0.739283 -1.123135 10 1 0 1.701048 0.473740 -1.373603 11 1 0 0.746432 2.024979 -1.303118 12 1 0 1.701048 0.473740 1.373603 13 1 0 -1.293746 -1.718451 1.421501 14 1 0 0.512572 -1.686487 1.362816 15 1 0 0.512572 -1.686487 -1.362816 16 1 0 -1.293746 -1.718451 -1.421501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4799105 3.5223829 2.3075282 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0699168129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.36D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005789 Ang= 0.66 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.577239383 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001769255 -0.010129155 -0.013557177 2 6 -0.007551042 0.011133439 0.027982279 3 6 0.000375688 0.000239676 -0.006997222 4 6 -0.006580793 0.002406579 -0.000247459 5 6 0.029898240 -0.000531791 -0.008354165 6 6 -0.015968218 -0.004604037 0.003653211 7 1 0.000967547 -0.001173400 -0.000995012 8 1 -0.005213387 0.001569762 0.005954881 9 1 0.006050187 -0.001938775 -0.004973986 10 1 -0.001475369 0.001045495 0.001693934 11 1 -0.001287564 -0.000470947 0.001193086 12 1 0.001904240 -0.000007233 -0.001585246 13 1 0.003785978 -0.001346827 -0.006988149 14 1 0.002046760 0.000310238 -0.001956297 15 1 -0.001728884 0.001486328 0.001707150 16 1 -0.006992639 0.002010649 0.003470172 ------------------------------------------------------------------- Cartesian Forces: Max 0.029898240 RMS 0.007773639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012850212 RMS 0.004963024 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.21998 0.00625 0.01547 0.01747 0.02011 Eigenvalues --- 0.02402 0.03707 0.04723 0.05576 0.05843 Eigenvalues --- 0.05903 0.06160 0.06729 0.07183 0.07423 Eigenvalues --- 0.07685 0.07826 0.07855 0.07933 0.08554 Eigenvalues --- 0.08926 0.09469 0.13343 0.15459 0.15480 Eigenvalues --- 0.16097 0.17847 0.32176 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36060 0.36063 0.36063 Eigenvalues --- 0.36065 0.36367 0.38827 0.39345 0.40690 Eigenvalues --- 0.41442 0.491931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.56905 -0.56120 0.18572 0.18572 -0.17777 R5 D17 D35 D20 D36 1 -0.17777 0.14421 -0.14421 0.13833 -0.13833 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06530 0.18572 -0.00117 -0.21998 2 R2 -0.57370 -0.56120 0.00000 0.00625 3 R3 0.00404 -0.00109 -0.02441 0.01547 4 R4 0.00334 -0.00097 0.00000 0.01747 5 R5 -0.06661 -0.17777 0.00000 0.02011 6 R6 -0.00002 0.01974 0.01462 0.02402 7 R7 0.57407 0.56905 0.00000 0.03707 8 R8 -0.00425 -0.00246 0.00000 0.04723 9 R9 -0.00354 0.00095 0.00533 0.05576 10 R10 -0.06661 -0.17777 0.00000 0.05843 11 R11 -0.00354 0.00095 -0.01212 0.05903 12 R12 -0.00425 -0.00246 0.00000 0.06160 13 R13 0.06530 0.18572 0.00067 0.06729 14 R14 -0.00002 0.01974 0.00170 0.07183 15 R15 0.00334 -0.00097 0.00000 0.07423 16 R16 0.00404 -0.00109 0.00000 0.07685 17 A1 0.11122 0.10751 0.00238 0.07826 18 A2 -0.02442 -0.02017 0.00000 0.07855 19 A3 -0.01835 -0.02363 -0.00112 0.07933 20 A4 0.03973 -0.00183 -0.00236 0.08554 21 A5 0.00826 0.02478 -0.00078 0.08926 22 A6 -0.01569 -0.00427 0.00000 0.09469 23 A7 -0.00059 -0.04329 0.00000 0.13343 24 A8 -0.01274 0.02281 0.00000 0.15459 25 A9 0.01282 0.01841 0.00344 0.15480 26 A10 -0.10712 -0.10344 -0.01179 0.16097 27 A11 0.03382 0.02805 0.00000 0.17847 28 A12 0.01857 0.02570 0.01406 0.32176 29 A13 -0.04113 -0.02183 -0.00049 0.36029 30 A14 -0.01292 -0.00310 0.00000 0.36030 31 A15 0.01871 0.00358 0.00000 0.36030 32 A16 -0.10712 -0.10344 -0.00015 0.36032 33 A17 -0.01292 -0.00310 -0.00060 0.36060 34 A18 -0.04113 -0.02183 0.00000 0.36063 35 A19 0.01857 0.02570 0.00000 0.36063 36 A20 0.03382 0.02805 -0.00144 0.36065 37 A21 0.01871 0.00358 0.00000 0.36367 38 A22 -0.00059 -0.04329 -0.00689 0.38827 39 A23 0.01282 0.01841 0.00000 0.39345 40 A24 -0.01274 0.02281 -0.00307 0.40690 41 A25 0.11122 0.10751 0.00000 0.41442 42 A26 0.00826 0.02478 -0.02750 0.49193 43 A27 0.03973 -0.00183 0.000001000.00000 44 A28 -0.01835 -0.02363 0.000001000.00000 45 A29 -0.02442 -0.02017 0.000001000.00000 46 A30 -0.01569 -0.00427 0.000001000.00000 47 D1 0.05664 0.05886 0.000001000.00000 48 D2 0.05723 0.06529 0.000001000.00000 49 D3 0.16818 0.11990 0.000001000.00000 50 D4 0.16877 0.12634 0.000001000.00000 51 D5 -0.01545 -0.02931 0.000001000.00000 52 D6 -0.01486 -0.02287 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00776 -0.00411 0.000001000.00000 55 D9 -0.00307 -0.00437 0.000001000.00000 56 D10 0.00307 0.00437 0.000001000.00000 57 D11 -0.00470 0.00025 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00776 0.00411 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00470 -0.00025 0.000001000.00000 62 D16 0.06394 0.05790 0.000001000.00000 63 D17 0.17435 0.14421 0.000001000.00000 64 D18 -0.01054 -0.00200 0.000001000.00000 65 D19 0.05980 0.05202 0.000001000.00000 66 D20 0.17022 0.13833 0.000001000.00000 67 D21 -0.01468 -0.00789 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00355 0.00573 0.000001000.00000 70 D24 0.00109 0.00264 0.000001000.00000 71 D25 -0.00109 -0.00264 0.000001000.00000 72 D26 -0.00465 0.00309 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00355 -0.00573 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00465 -0.00309 0.000001000.00000 77 D31 -0.06394 -0.05790 0.000001000.00000 78 D32 -0.05980 -0.05202 0.000001000.00000 79 D33 0.01054 0.00200 0.000001000.00000 80 D34 0.01468 0.00789 0.000001000.00000 81 D35 -0.17435 -0.14421 0.000001000.00000 82 D36 -0.17022 -0.13833 0.000001000.00000 83 D37 -0.05664 -0.05886 0.000001000.00000 84 D38 0.01545 0.02931 0.000001000.00000 85 D39 -0.16818 -0.11990 0.000001000.00000 86 D40 -0.05723 -0.06529 0.000001000.00000 87 D41 0.01486 0.02287 0.000001000.00000 88 D42 -0.16877 -0.12634 0.000001000.00000 RFO step: Lambda0=6.270339305D-06 Lambda=-2.45536583D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06688300 RMS(Int)= 0.00227685 Iteration 2 RMS(Cart)= 0.00329349 RMS(Int)= 0.00062795 Iteration 3 RMS(Cart)= 0.00000977 RMS(Int)= 0.00062793 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062793 ClnCor: largest displacement from symmetrization is 9.15D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60906 -0.00961 0.00000 -0.00588 -0.00587 2.60318 R2 4.50898 0.00205 0.00000 -0.14233 -0.14224 4.36674 R3 2.02792 -0.00083 0.00000 -0.00157 -0.00157 2.02635 R4 2.02931 -0.00016 0.00000 0.00001 0.00001 2.02932 R5 2.59878 -0.00551 0.00000 -0.00134 -0.00135 2.59743 R6 2.03289 -0.00165 0.00000 0.00078 0.00078 2.03367 R7 4.55802 0.00068 0.00000 -0.17736 -0.17745 4.38056 R8 2.02984 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R9 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03050 R10 2.59878 -0.00551 0.00000 -0.00134 -0.00135 2.59743 R11 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03050 R12 2.02984 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R13 2.60906 -0.00961 0.00000 -0.00588 -0.00587 2.60318 R14 2.03289 -0.00165 0.00000 0.00078 0.00078 2.03367 R15 2.02931 -0.00016 0.00000 0.00001 0.00001 2.02932 R16 2.02792 -0.00083 0.00000 -0.00157 -0.00157 2.02635 A1 1.62036 0.00668 0.00000 0.05788 0.05787 1.67823 A2 2.11113 -0.00082 0.00000 0.00000 -0.00072 2.11041 A3 2.08566 0.00016 0.00000 0.00100 0.00213 2.08778 A4 1.67357 0.00283 0.00000 0.00553 0.00525 1.67882 A5 1.73976 -0.00993 0.00000 -0.06897 -0.06904 1.67072 A6 2.02819 0.00070 0.00000 0.00021 -0.00023 2.02796 A7 2.12968 0.00508 0.00000 -0.00740 -0.00794 2.12174 A8 2.06057 -0.00310 0.00000 -0.00103 -0.00155 2.05902 A9 2.06591 -0.00318 0.00000 -0.00428 -0.00478 2.06113 A10 1.61111 0.00687 0.00000 0.06474 0.06468 1.67579 A11 2.11636 -0.00096 0.00000 -0.00134 -0.00084 2.11551 A12 2.08395 -0.00029 0.00000 0.00032 0.00153 2.08548 A13 1.77279 -0.00063 0.00000 -0.03657 -0.03679 1.73600 A14 1.71718 -0.00986 0.00000 -0.06705 -0.06727 1.64991 A15 1.99831 0.00257 0.00000 0.01607 0.01391 2.01222 A16 1.61111 0.00687 0.00000 0.06474 0.06468 1.67579 A17 1.71718 -0.00986 0.00000 -0.06705 -0.06727 1.64991 A18 1.77279 -0.00063 0.00000 -0.03657 -0.03679 1.73600 A19 2.08395 -0.00029 0.00000 0.00032 0.00153 2.08548 A20 2.11636 -0.00096 0.00000 -0.00134 -0.00084 2.11551 A21 1.99831 0.00257 0.00000 0.01607 0.01391 2.01222 A22 2.12968 0.00508 0.00000 -0.00740 -0.00794 2.12174 A23 2.06591 -0.00318 0.00000 -0.00428 -0.00478 2.06113 A24 2.06057 -0.00310 0.00000 -0.00103 -0.00155 2.05902 A25 1.62036 0.00668 0.00000 0.05788 0.05787 1.67823 A26 1.73976 -0.00993 0.00000 -0.06897 -0.06904 1.67072 A27 1.67357 0.00283 0.00000 0.00553 0.00525 1.67882 A28 2.08566 0.00016 0.00000 0.00100 0.00213 2.08778 A29 2.11113 -0.00082 0.00000 0.00000 -0.00072 2.11041 A30 2.02819 0.00070 0.00000 0.00021 -0.00023 2.02796 D1 1.49209 -0.01285 0.00000 -0.11243 -0.11244 1.37966 D2 -1.39763 -0.00686 0.00000 -0.05368 -0.05366 -1.45128 D3 -3.07019 -0.00553 0.00000 -0.07038 -0.07037 -3.14056 D4 0.32327 0.00046 0.00000 -0.01164 -0.01159 0.31169 D5 -0.30206 -0.00528 0.00000 -0.06664 -0.06674 -0.36881 D6 3.09140 0.00071 0.00000 -0.00789 -0.00796 3.08344 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10436 -0.00011 0.00000 -0.00326 -0.00213 -2.10649 D9 2.12105 0.00052 0.00000 0.00943 0.01013 2.13118 D10 -2.12105 -0.00052 0.00000 -0.00943 -0.01013 -2.13118 D11 2.05778 -0.00063 0.00000 -0.01269 -0.01226 2.04552 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10436 0.00011 0.00000 0.00326 0.00213 2.10649 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05778 0.00063 0.00000 0.01269 0.01226 -2.04552 D16 -1.48699 0.01271 0.00000 0.10864 0.10867 -1.37832 D17 2.96303 0.00926 0.00000 0.11095 0.11092 3.07395 D18 0.27527 0.00525 0.00000 0.06873 0.06867 0.34395 D19 1.40200 0.00671 0.00000 0.05017 0.05026 1.45226 D20 -0.43117 0.00326 0.00000 0.05248 0.05252 -0.37865 D21 -3.11893 -0.00075 0.00000 0.01026 0.01027 -3.10866 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09738 -0.00027 0.00000 0.00400 0.00267 2.10005 D24 -2.13928 -0.00074 0.00000 -0.00948 -0.00886 -2.14815 D25 2.13928 0.00074 0.00000 0.00948 0.00886 2.14815 D26 -2.04652 0.00048 0.00000 0.01349 0.01153 -2.03499 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09738 0.00027 0.00000 -0.00400 -0.00267 -2.10005 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04652 -0.00048 0.00000 -0.01349 -0.01153 2.03499 D31 1.48699 -0.01271 0.00000 -0.10864 -0.10867 1.37832 D32 -1.40200 -0.00671 0.00000 -0.05017 -0.05026 -1.45226 D33 -0.27527 -0.00525 0.00000 -0.06873 -0.06867 -0.34395 D34 3.11893 0.00075 0.00000 -0.01026 -0.01027 3.10866 D35 -2.96303 -0.00926 0.00000 -0.11095 -0.11092 -3.07395 D36 0.43117 -0.00326 0.00000 -0.05248 -0.05252 0.37865 D37 -1.49209 0.01285 0.00000 0.11243 0.11244 -1.37966 D38 0.30206 0.00528 0.00000 0.06664 0.06674 0.36881 D39 3.07019 0.00553 0.00000 0.07038 0.07037 3.14056 D40 1.39763 0.00686 0.00000 0.05368 0.05366 1.45128 D41 -3.09140 -0.00071 0.00000 0.00789 0.00796 -3.08344 D42 -0.32327 -0.00046 0.00000 0.01164 0.01159 -0.31169 Item Value Threshold Converged? Maximum Force 0.012850 0.000450 NO RMS Force 0.004963 0.000300 NO Maximum Displacement 0.164498 0.001800 NO RMS Displacement 0.066923 0.001200 NO Predicted change in Energy=-1.331049D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678257 2.728042 0.136497 2 6 0 -1.356975 1.533367 0.037872 3 6 0 -0.903059 0.394509 0.659333 4 6 0 0.720536 -0.111231 -0.916015 5 6 0 0.468407 0.964772 -1.733267 6 6 0 0.940216 2.223897 -1.433882 7 1 0 -1.042337 3.610492 -0.351915 8 1 0 -2.076442 1.425519 -0.755149 9 1 0 -0.333066 0.882468 -2.446719 10 1 0 1.774568 2.333322 -0.766737 11 1 0 0.738079 3.055903 -2.079425 12 1 0 0.006035 2.884210 0.949242 13 1 0 -1.467435 -0.517342 0.630009 14 1 0 -0.207663 0.477964 1.474190 15 1 0 1.534885 -0.064829 -0.216576 16 1 0 0.403291 -1.100062 -1.185127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377546 0.000000 3 C 2.401931 1.374501 0.000000 4 C 3.335547 2.816142 2.318094 0.000000 5 C 2.814245 2.606195 2.816142 1.374501 0.000000 6 C 2.310780 2.814245 3.335547 2.401931 1.377546 7 H 1.072296 2.136674 3.374102 4.156579 3.345193 8 H 2.108677 1.076172 2.107266 3.195397 2.765006 9 H 3.193479 2.765006 3.195397 2.107266 1.076172 10 H 2.643479 3.330748 3.600328 2.666291 2.124421 11 H 2.650247 3.345193 4.156579 3.374102 2.136674 12 H 1.073871 2.124421 2.666291 3.600328 3.330748 13 H 3.376222 2.137343 1.072778 2.709673 3.395470 14 H 2.659649 2.120803 1.074492 2.630928 3.313885 15 H 3.580892 3.313885 2.630928 1.074492 2.120803 16 H 4.191756 3.395470 2.709673 1.072778 2.137343 6 7 8 9 10 6 C 0.000000 7 H 2.650247 0.000000 8 H 3.193479 2.450730 0.000000 9 H 2.108677 3.511892 2.489111 0.000000 10 H 1.073871 3.120607 3.956579 3.060954 0.000000 11 H 1.072296 2.541995 3.511892 2.450730 1.821971 12 H 2.643479 1.821971 3.060954 3.956579 2.525028 13 H 4.191756 4.264258 2.462572 3.565461 4.537374 14 H 3.580892 3.720762 3.059436 3.943714 3.520418 15 H 2.659649 4.490921 3.943714 3.059436 2.472095 16 H 3.376222 4.997339 3.565461 2.462572 3.720696 11 12 13 14 15 11 H 0.000000 12 H 3.120607 0.000000 13 H 4.997339 3.720696 0.000000 14 H 4.490921 2.472095 1.813919 0.000000 15 H 3.720762 3.520418 3.152047 2.487929 0.000000 16 H 4.264258 4.537374 2.670935 3.152047 1.813919 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197741 1.201165 1.155390 2 6 0 -0.457882 -0.001321 1.303098 3 6 0 0.197741 -1.200763 1.159047 4 6 0 0.197741 -1.200763 -1.159047 5 6 0 -0.457882 -0.001321 -1.303098 6 6 0 0.197741 1.201165 -1.155390 7 1 0 -0.323835 2.130902 1.270998 8 1 0 -1.532461 -0.000905 1.244556 9 1 0 -1.532461 -0.000905 -1.244556 10 1 0 1.265542 1.240180 -1.262514 11 1 0 -0.323835 2.130902 -1.270998 12 1 0 1.265542 1.240180 1.262514 13 1 0 -0.303258 -2.132818 1.335468 14 1 0 1.268421 -1.231843 1.243964 15 1 0 1.268421 -1.231843 -1.243964 16 1 0 -0.303258 -2.132818 -1.335468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036677 3.6139395 2.3500572 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3446498567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968342 0.000000 0.000000 -0.249627 Ang= -28.91 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.590519384 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003331106 -0.005821268 -0.012199374 2 6 -0.003178123 0.007077383 0.018195075 3 6 0.003594185 -0.002861553 -0.008149706 4 6 -0.008564947 0.000925944 0.003648106 5 6 0.019424091 0.000036927 -0.003735494 6 6 -0.013329599 -0.000631557 0.003966243 7 1 -0.000442472 -0.000040541 0.000397021 8 1 -0.003925261 0.001345407 0.004812377 9 1 0.004918310 -0.001409313 -0.003768400 10 1 -0.000433937 0.000645805 0.000238977 11 1 0.000357209 -0.000289636 -0.000378897 12 1 0.000416674 0.000380844 -0.000586358 13 1 0.001105466 -0.000481586 -0.003121180 14 1 -0.000016300 0.000125555 -0.000206822 15 1 -0.000158824 0.000169951 -0.000068533 16 1 -0.003097576 0.000827637 0.000956965 ------------------------------------------------------------------- Cartesian Forces: Max 0.019424091 RMS 0.005497090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008643661 RMS 0.003129851 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21963 0.00614 0.01540 0.01658 0.02040 Eigenvalues --- 0.02437 0.03866 0.04978 0.05438 0.05853 Eigenvalues --- 0.06220 0.06236 0.06745 0.07023 0.07234 Eigenvalues --- 0.07853 0.07915 0.07929 0.07947 0.08854 Eigenvalues --- 0.09026 0.09201 0.14109 0.15220 0.15231 Eigenvalues --- 0.16060 0.18239 0.31990 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36061 0.36063 0.36063 Eigenvalues --- 0.36067 0.36367 0.38790 0.39321 0.40684 Eigenvalues --- 0.41430 0.490861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.57576 -0.56221 0.18523 0.18523 -0.17734 R5 D35 D17 D20 D36 1 -0.17734 -0.14033 0.14033 0.13639 -0.13639 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06524 0.18523 -0.00147 -0.21963 2 R2 -0.57594 -0.56221 0.00000 0.00614 3 R3 0.00406 -0.00108 -0.01803 0.01540 4 R4 0.00337 -0.00099 0.00000 0.01658 5 R5 -0.06625 -0.17734 0.00000 0.02040 6 R6 -0.00001 0.01974 0.00969 0.02437 7 R7 0.57388 0.57576 0.00000 0.03866 8 R8 -0.00425 -0.00242 0.00000 0.04978 9 R9 -0.00352 0.00096 0.00177 0.05438 10 R10 -0.06625 -0.17734 0.00000 0.05853 11 R11 -0.00352 0.00096 -0.00740 0.06220 12 R12 -0.00425 -0.00242 0.00000 0.06236 13 R13 0.06524 0.18523 0.00112 0.06745 14 R14 -0.00001 0.01974 -0.00086 0.07023 15 R15 0.00337 -0.00099 0.00000 0.07234 16 R16 0.00406 -0.00108 0.00000 0.07853 17 A1 0.11044 0.10592 -0.00033 0.07915 18 A2 -0.02803 -0.02228 0.00000 0.07929 19 A3 -0.01584 -0.02154 -0.00003 0.07947 20 A4 0.04101 -0.00076 0.00120 0.08854 21 A5 0.00781 0.02519 0.00000 0.09026 22 A6 -0.01409 -0.00370 -0.00057 0.09201 23 A7 -0.00057 -0.04158 0.00000 0.14109 24 A8 -0.01224 0.02193 0.00000 0.15220 25 A9 0.01221 0.01741 0.00186 0.15231 26 A10 -0.10651 -0.09926 -0.00708 0.16060 27 A11 0.03361 0.02662 0.00000 0.18239 28 A12 0.01563 0.02288 0.01009 0.31990 29 A13 -0.04201 -0.02459 -0.00015 0.36029 30 A14 -0.01243 -0.00253 0.00000 0.36030 31 A15 0.01552 0.00177 0.00000 0.36030 32 A16 -0.10651 -0.09926 -0.00014 0.36032 33 A17 -0.01243 -0.00253 0.00006 0.36061 34 A18 -0.04201 -0.02459 0.00000 0.36063 35 A19 0.01563 0.02288 0.00000 0.36063 36 A20 0.03361 0.02662 -0.00016 0.36067 37 A21 0.01552 0.00177 0.00000 0.36367 38 A22 -0.00057 -0.04158 -0.00612 0.38790 39 A23 0.01221 0.01741 0.00000 0.39321 40 A24 -0.01224 0.02193 -0.00069 0.40684 41 A25 0.11044 0.10592 0.00000 0.41430 42 A26 0.00781 0.02519 -0.01363 0.49086 43 A27 0.04101 -0.00076 0.000001000.00000 44 A28 -0.01584 -0.02154 0.000001000.00000 45 A29 -0.02803 -0.02228 0.000001000.00000 46 A30 -0.01409 -0.00370 0.000001000.00000 47 D1 0.05607 0.05970 0.000001000.00000 48 D2 0.05616 0.06439 0.000001000.00000 49 D3 0.16812 0.12060 0.000001000.00000 50 D4 0.16821 0.12530 0.000001000.00000 51 D5 -0.01565 -0.02844 0.000001000.00000 52 D6 -0.01556 -0.02375 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00521 -0.00177 0.000001000.00000 55 D9 0.00090 -0.00224 0.000001000.00000 56 D10 -0.00090 0.00224 0.000001000.00000 57 D11 -0.00611 0.00047 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00521 0.00177 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00611 -0.00047 0.000001000.00000 62 D16 0.06304 0.05301 0.000001000.00000 63 D17 0.17413 0.14033 0.000001000.00000 64 D18 -0.01107 -0.00390 0.000001000.00000 65 D19 0.05876 0.04907 0.000001000.00000 66 D20 0.16985 0.13639 0.000001000.00000 67 D21 -0.01534 -0.00784 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00254 0.00761 0.000001000.00000 70 D24 0.00337 0.00463 0.000001000.00000 71 D25 -0.00337 -0.00463 0.000001000.00000 72 D26 -0.00592 0.00298 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00254 -0.00761 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00592 -0.00298 0.000001000.00000 77 D31 -0.06304 -0.05301 0.000001000.00000 78 D32 -0.05876 -0.04907 0.000001000.00000 79 D33 0.01107 0.00390 0.000001000.00000 80 D34 0.01534 0.00784 0.000001000.00000 81 D35 -0.17413 -0.14033 0.000001000.00000 82 D36 -0.16985 -0.13639 0.000001000.00000 83 D37 -0.05607 -0.05970 0.000001000.00000 84 D38 0.01565 0.02844 0.000001000.00000 85 D39 -0.16812 -0.12060 0.000001000.00000 86 D40 -0.05616 -0.06439 0.000001000.00000 87 D41 0.01556 0.02375 0.000001000.00000 88 D42 -0.16821 -0.12530 0.000001000.00000 RFO step: Lambda0=9.826140731D-06 Lambda=-1.49623738D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.06256472 RMS(Int)= 0.00213777 Iteration 2 RMS(Cart)= 0.00316660 RMS(Int)= 0.00049919 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00049917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049917 ClnCor: largest displacement from symmetrization is 1.43D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60318 -0.00401 0.00000 0.00113 0.00114 2.60433 R2 4.36674 0.00003 0.00000 -0.16242 -0.16234 4.20440 R3 2.02635 -0.00006 0.00000 0.00029 0.00029 2.02664 R4 2.02932 -0.00012 0.00000 -0.00012 -0.00012 2.02921 R5 2.59743 -0.00111 0.00000 0.00512 0.00511 2.60254 R6 2.03367 -0.00106 0.00000 0.00142 0.00142 2.03509 R7 4.38056 -0.00129 0.00000 -0.18460 -0.18468 4.19588 R8 2.02726 -0.00009 0.00000 -0.00041 -0.00041 2.02684 R9 2.03050 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R10 2.59743 -0.00111 0.00000 0.00512 0.00511 2.60254 R11 2.03050 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R12 2.02726 -0.00009 0.00000 -0.00041 -0.00041 2.02684 R13 2.60318 -0.00401 0.00000 0.00113 0.00114 2.60433 R14 2.03367 -0.00106 0.00000 0.00142 0.00142 2.03509 R15 2.02932 -0.00012 0.00000 -0.00012 -0.00012 2.02921 R16 2.02635 -0.00006 0.00000 0.00029 0.00029 2.02664 A1 1.67823 0.00415 0.00000 0.05746 0.05676 1.73499 A2 2.11041 -0.00075 0.00000 -0.00246 -0.00401 2.10641 A3 2.08778 0.00016 0.00000 -0.00174 -0.00080 2.08698 A4 1.67882 0.00303 0.00000 0.02616 0.02612 1.70494 A5 1.67072 -0.00616 0.00000 -0.05915 -0.05888 1.61184 A6 2.02796 0.00015 0.00000 -0.00553 -0.00531 2.02265 A7 2.12174 0.00360 0.00000 -0.00404 -0.00454 2.11720 A8 2.05902 -0.00232 0.00000 -0.00350 -0.00369 2.05533 A9 2.06113 -0.00212 0.00000 -0.00381 -0.00399 2.05714 A10 1.67579 0.00429 0.00000 0.06171 0.06097 1.73676 A11 2.11551 -0.00086 0.00000 -0.00478 -0.00492 2.11059 A12 2.08548 -0.00005 0.00000 -0.00124 -0.00030 2.08518 A13 1.73600 0.00092 0.00000 -0.01088 -0.01067 1.72533 A14 1.64991 -0.00579 0.00000 -0.05111 -0.05095 1.59896 A15 2.01222 0.00102 0.00000 0.00471 0.00402 2.01624 A16 1.67579 0.00429 0.00000 0.06171 0.06097 1.73676 A17 1.64991 -0.00579 0.00000 -0.05111 -0.05095 1.59896 A18 1.73600 0.00092 0.00000 -0.01088 -0.01067 1.72533 A19 2.08548 -0.00005 0.00000 -0.00124 -0.00030 2.08518 A20 2.11551 -0.00086 0.00000 -0.00478 -0.00492 2.11059 A21 2.01222 0.00102 0.00000 0.00471 0.00402 2.01624 A22 2.12174 0.00360 0.00000 -0.00404 -0.00454 2.11720 A23 2.06113 -0.00212 0.00000 -0.00381 -0.00399 2.05714 A24 2.05902 -0.00232 0.00000 -0.00350 -0.00369 2.05533 A25 1.67823 0.00415 0.00000 0.05746 0.05676 1.73499 A26 1.67072 -0.00616 0.00000 -0.05915 -0.05888 1.61184 A27 1.67882 0.00303 0.00000 0.02616 0.02612 1.70494 A28 2.08778 0.00016 0.00000 -0.00174 -0.00080 2.08698 A29 2.11041 -0.00075 0.00000 -0.00246 -0.00401 2.10641 A30 2.02796 0.00015 0.00000 -0.00553 -0.00531 2.02265 D1 1.37966 -0.00864 0.00000 -0.11002 -0.11016 1.26950 D2 -1.45128 -0.00517 0.00000 -0.06782 -0.06782 -1.51910 D3 -3.14056 -0.00260 0.00000 -0.04326 -0.04348 3.09914 D4 0.31169 0.00088 0.00000 -0.00105 -0.00114 0.31054 D5 -0.36881 -0.00395 0.00000 -0.07477 -0.07482 -0.44363 D6 3.08344 -0.00047 0.00000 -0.03257 -0.03248 3.05096 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10649 0.00023 0.00000 0.00233 0.00339 -2.10310 D9 2.13118 0.00063 0.00000 0.01383 0.01525 2.14644 D10 -2.13118 -0.00063 0.00000 -0.01383 -0.01525 -2.14644 D11 2.04552 -0.00040 0.00000 -0.01150 -0.01187 2.03365 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10649 -0.00023 0.00000 -0.00233 -0.00339 2.10310 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04552 0.00040 0.00000 0.01150 0.01187 -2.03365 D16 -1.37832 0.00856 0.00000 0.10767 0.10787 -1.27045 D17 3.07395 0.00487 0.00000 0.08159 0.08180 -3.12743 D18 0.34395 0.00433 0.00000 0.08418 0.08420 0.42815 D19 1.45226 0.00504 0.00000 0.06547 0.06554 1.51780 D20 -0.37865 0.00135 0.00000 0.03939 0.03947 -0.33918 D21 -3.10866 0.00081 0.00000 0.04198 0.04187 -3.06679 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10005 -0.00037 0.00000 -0.00040 -0.00130 2.09875 D24 -2.14815 -0.00048 0.00000 -0.00899 -0.00921 -2.15736 D25 2.14815 0.00048 0.00000 0.00899 0.00921 2.15736 D26 -2.03499 0.00011 0.00000 0.00859 0.00791 -2.02708 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10005 0.00037 0.00000 0.00040 0.00130 -2.09875 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03499 -0.00011 0.00000 -0.00859 -0.00791 2.02708 D31 1.37832 -0.00856 0.00000 -0.10767 -0.10787 1.27045 D32 -1.45226 -0.00504 0.00000 -0.06547 -0.06554 -1.51780 D33 -0.34395 -0.00433 0.00000 -0.08418 -0.08420 -0.42815 D34 3.10866 -0.00081 0.00000 -0.04198 -0.04187 3.06679 D35 -3.07395 -0.00487 0.00000 -0.08159 -0.08180 3.12743 D36 0.37865 -0.00135 0.00000 -0.03939 -0.03947 0.33918 D37 -1.37966 0.00864 0.00000 0.11002 0.11016 -1.26950 D38 0.36881 0.00395 0.00000 0.07477 0.07482 0.44363 D39 3.14056 0.00260 0.00000 0.04326 0.04348 -3.09914 D40 1.45128 0.00517 0.00000 0.06782 0.06782 1.51910 D41 -3.08344 0.00047 0.00000 0.03257 0.03248 -3.05096 D42 -0.31169 -0.00088 0.00000 0.00105 0.00114 -0.31054 Item Value Threshold Converged? Maximum Force 0.008644 0.000450 NO RMS Force 0.003130 0.000300 NO Maximum Displacement 0.183820 0.001800 NO RMS Displacement 0.062411 0.001200 NO Predicted change in Energy=-8.326201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653018 2.718368 0.102409 2 6 0 -1.371200 1.542554 0.071181 3 6 0 -0.871595 0.383972 0.623240 4 6 0 0.683549 -0.100446 -0.885692 5 6 0 0.502655 0.958859 -1.746991 6 6 0 0.905286 2.232965 -1.409588 7 1 0 -1.034505 3.605306 -0.364449 8 1 0 -2.156455 1.453663 -0.660417 9 1 0 -0.235792 0.855388 -2.524005 10 1 0 1.699275 2.367214 -0.699219 11 1 0 0.724711 3.057321 -2.071388 12 1 0 0.079247 2.871843 0.872669 13 1 0 -1.430186 -0.530812 0.584138 14 1 0 -0.137454 0.444842 1.404826 15 1 0 1.460056 -0.052772 -0.145212 16 1 0 0.356210 -1.087264 -1.149174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378150 0.000000 3 C 2.401758 1.377202 0.000000 4 C 3.272380 2.799474 2.220363 0.000000 5 C 2.802095 2.675404 2.799474 1.377202 0.000000 6 C 2.224874 2.802095 3.272380 2.401758 1.378150 7 H 1.072450 2.134967 3.373287 4.117767 3.358268 8 H 2.107535 1.076922 2.107814 3.245247 2.914848 9 H 3.246971 2.914848 3.245247 2.107814 1.076922 10 H 2.509821 3.271300 3.505926 2.675036 2.124427 11 H 2.595847 3.358268 4.117767 3.373287 2.134967 12 H 1.073809 2.124427 2.675036 3.505926 3.271300 13 H 3.375384 2.136691 1.072558 2.610267 3.374782 14 H 2.670396 2.122666 1.074032 2.493563 3.256978 15 H 3.493653 3.256978 2.493563 1.074032 2.122666 16 H 4.131323 3.374782 2.610267 1.072558 2.136691 6 7 8 9 10 6 C 0.000000 7 H 2.595847 0.000000 8 H 3.246971 2.444573 0.000000 9 H 2.107535 3.586596 2.742232 0.000000 10 H 1.073809 3.019685 3.962667 3.059403 0.000000 11 H 1.072450 2.511727 3.586596 2.444573 1.819030 12 H 2.509821 1.819030 3.059403 3.962667 2.313001 13 H 4.131323 4.261907 2.452453 3.606754 4.454109 14 H 3.493653 3.731429 3.059299 3.951446 3.390588 15 H 2.670396 4.433107 3.951446 3.059299 2.494090 16 H 3.375384 4.956823 3.606754 2.452453 3.733590 11 12 13 14 15 11 H 0.000000 12 H 3.019685 0.000000 13 H 4.956823 3.733590 0.000000 14 H 4.433107 2.494090 1.815650 0.000000 15 H 3.731429 3.390588 3.018935 2.280849 0.000000 16 H 4.261907 4.454109 2.550533 3.018935 1.815650 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191609 1.200989 1.112437 2 6 0 -0.444494 -0.000646 1.337702 3 6 0 0.191609 -1.200769 1.110182 4 6 0 0.191609 -1.200769 -1.110182 5 6 0 -0.444494 -0.000646 -1.337702 6 6 0 0.191609 1.200989 -1.112437 7 1 0 -0.325650 2.129439 1.255863 8 1 0 -1.520897 0.000111 1.371116 9 1 0 -1.520897 0.000111 -1.371116 10 1 0 1.263407 1.249726 -1.156500 11 1 0 -0.325650 2.129439 -1.255863 12 1 0 1.263407 1.249726 1.156500 13 1 0 -0.313543 -2.132407 1.275267 14 1 0 1.264333 -1.244312 1.140425 15 1 0 1.264333 -1.244312 -1.140425 16 1 0 -0.313543 -2.132407 -1.275267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200979 3.7214274 2.3885194 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5986264475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.26D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000371 Ang= 0.04 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.598498203 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002317825 -0.003733132 -0.008759207 2 6 -0.000913202 0.004098215 0.011254234 3 6 0.003545447 -0.002311812 -0.007678483 4 6 -0.007949269 0.001268724 0.003474657 5 6 0.011948908 0.000091744 -0.001225667 6 6 -0.009435632 -0.000072000 0.002644986 7 1 -0.000915692 0.000339675 0.001057120 8 1 -0.002242941 0.000951626 0.003919566 9 1 0.003979794 -0.000986719 -0.002118255 10 1 0.000953330 0.000027161 -0.001276227 11 1 0.001092869 -0.000285980 -0.000891754 12 1 -0.001188631 0.000694369 0.000802084 13 1 -0.000586446 0.000173755 -0.000296153 14 1 -0.001855868 0.000360300 0.001485684 15 1 0.001489404 -0.000681733 -0.001760180 16 1 -0.000239896 0.000065807 -0.000632405 ------------------------------------------------------------------- Cartesian Forces: Max 0.011948908 RMS 0.003815240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004845519 RMS 0.001827112 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21935 0.00608 0.01557 0.01669 0.02061 Eigenvalues --- 0.02454 0.03993 0.05168 0.05245 0.05971 Eigenvalues --- 0.06282 0.06563 0.06684 0.06813 0.06892 Eigenvalues --- 0.07992 0.08065 0.08118 0.08118 0.08705 Eigenvalues --- 0.09232 0.09498 0.14926 0.15031 0.15037 Eigenvalues --- 0.16122 0.18680 0.31800 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36061 0.36063 0.36063 Eigenvalues --- 0.36068 0.36367 0.38755 0.39289 0.40646 Eigenvalues --- 0.41445 0.490581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.58123 -0.56462 0.18451 0.18451 -0.17673 R5 D35 D17 D36 D20 1 -0.17673 -0.13711 0.13711 -0.13430 0.13430 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06511 0.18451 -0.00092 -0.21935 2 R2 -0.57782 -0.56462 0.00000 0.00608 3 R3 0.00410 -0.00109 0.00000 0.01557 4 R4 0.00341 -0.00100 -0.01025 0.01669 5 R5 -0.06565 -0.17673 0.00000 0.02061 6 R6 0.00000 0.01972 0.00538 0.02454 7 R7 0.57520 0.58123 0.00000 0.03993 8 R8 -0.00421 -0.00241 0.00000 0.05168 9 R9 -0.00350 0.00096 0.00054 0.05245 10 R10 -0.06565 -0.17673 0.00000 0.05971 11 R11 -0.00350 0.00096 0.00000 0.06282 12 R12 -0.00421 -0.00241 0.00006 0.06563 13 R13 0.06511 0.18451 -0.00113 0.06684 14 R14 0.00000 0.01972 -0.00079 0.06813 15 R15 0.00341 -0.00100 0.00000 0.06892 16 R16 0.00410 -0.00109 0.00000 0.07992 17 A1 0.10940 0.10489 -0.00010 0.08065 18 A2 -0.03415 -0.02630 -0.00013 0.08118 19 A3 -0.01504 -0.02089 0.00000 0.08118 20 A4 0.04274 0.00059 0.00000 0.08705 21 A5 0.00799 0.02503 0.00062 0.09232 22 A6 -0.01395 -0.00429 0.00028 0.09498 23 A7 -0.00038 -0.03961 0.00000 0.14926 24 A8 -0.01141 0.02128 0.00086 0.15031 25 A9 0.01135 0.01597 0.00000 0.15037 26 A10 -0.10673 -0.09509 -0.00475 0.16122 27 A11 0.03629 0.02745 0.00000 0.18680 28 A12 0.01476 0.02207 0.00643 0.31800 29 A13 -0.04305 -0.02792 -0.00014 0.36029 30 A14 -0.01109 -0.00233 0.00000 0.36030 31 A15 0.01421 0.00160 0.00000 0.36030 32 A16 -0.10673 -0.09509 -0.00012 0.36032 33 A17 -0.01109 -0.00233 0.00016 0.36061 34 A18 -0.04305 -0.02792 0.00000 0.36063 35 A19 0.01476 0.02207 0.00000 0.36063 36 A20 0.03629 0.02745 0.00025 0.36068 37 A21 0.01421 0.00160 0.00000 0.36367 38 A22 -0.00038 -0.03961 -0.00457 0.38755 39 A23 0.01135 0.01597 0.00000 0.39289 40 A24 -0.01141 0.02128 0.00031 0.40646 41 A25 0.10940 0.10489 0.00000 0.41445 42 A26 0.00799 0.02503 -0.00839 0.49058 43 A27 0.04274 0.00059 0.000001000.00000 44 A28 -0.01504 -0.02089 0.000001000.00000 45 A29 -0.03415 -0.02630 0.000001000.00000 46 A30 -0.01395 -0.00429 0.000001000.00000 47 D1 0.05560 0.05867 0.000001000.00000 48 D2 0.05482 0.06249 0.000001000.00000 49 D3 0.16799 0.11974 0.000001000.00000 50 D4 0.16721 0.12356 0.000001000.00000 51 D5 -0.01538 -0.02820 0.000001000.00000 52 D6 -0.01616 -0.02438 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00222 0.00074 0.000001000.00000 55 D9 0.00574 0.00074 0.000001000.00000 56 D10 -0.00574 -0.00074 0.000001000.00000 57 D11 -0.00796 0.00000 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00222 -0.00074 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00796 0.00000 0.000001000.00000 62 D16 0.06046 0.04867 0.000001000.00000 63 D17 0.17205 0.13711 0.000001000.00000 64 D18 -0.01210 -0.00496 0.000001000.00000 65 D19 0.05681 0.04586 0.000001000.00000 66 D20 0.16840 0.13430 0.000001000.00000 67 D21 -0.01574 -0.00777 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00115 0.00968 0.000001000.00000 70 D24 0.00660 0.00786 0.000001000.00000 71 D25 -0.00660 -0.00786 0.000001000.00000 72 D26 -0.00775 0.00182 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00115 -0.00968 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00775 -0.00182 0.000001000.00000 77 D31 -0.06046 -0.04867 0.000001000.00000 78 D32 -0.05681 -0.04586 0.000001000.00000 79 D33 0.01210 0.00496 0.000001000.00000 80 D34 0.01574 0.00777 0.000001000.00000 81 D35 -0.17205 -0.13711 0.000001000.00000 82 D36 -0.16840 -0.13430 0.000001000.00000 83 D37 -0.05560 -0.05867 0.000001000.00000 84 D38 0.01538 0.02820 0.000001000.00000 85 D39 -0.16799 -0.11974 0.000001000.00000 86 D40 -0.05482 -0.06249 0.000001000.00000 87 D41 0.01616 0.02438 0.000001000.00000 88 D42 -0.16721 -0.12356 0.000001000.00000 RFO step: Lambda0=3.886509339D-06 Lambda=-6.06270507D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05279857 RMS(Int)= 0.00222286 Iteration 2 RMS(Cart)= 0.00312191 RMS(Int)= 0.00064036 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00064034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064034 ClnCor: largest displacement from symmetrization is 8.06D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60433 -0.00209 0.00000 0.00127 0.00129 2.60561 R2 4.20440 0.00158 0.00000 -0.15563 -0.15552 4.04888 R3 2.02664 0.00015 0.00000 0.00114 0.00114 2.02778 R4 2.02921 -0.00014 0.00000 -0.00042 -0.00042 2.02879 R5 2.60254 -0.00053 0.00000 0.00710 0.00708 2.60962 R6 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03632 R7 4.19588 0.00105 0.00000 -0.17146 -0.17157 4.02431 R8 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R9 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R10 2.60254 -0.00053 0.00000 0.00710 0.00708 2.60962 R11 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R12 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R13 2.60433 -0.00209 0.00000 0.00127 0.00129 2.60561 R14 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03632 R15 2.02921 -0.00014 0.00000 -0.00042 -0.00042 2.02879 R16 2.02664 0.00015 0.00000 0.00114 0.00114 2.02778 A1 1.73499 0.00214 0.00000 0.05713 0.05634 1.79132 A2 2.10641 -0.00066 0.00000 -0.00718 -0.00983 2.09658 A3 2.08698 -0.00019 0.00000 -0.00841 -0.00846 2.07852 A4 1.70494 0.00241 0.00000 0.04165 0.04161 1.74655 A5 1.61184 -0.00236 0.00000 -0.02956 -0.02902 1.58282 A6 2.02265 -0.00004 0.00000 -0.01242 -0.01260 2.01004 A7 2.11720 0.00207 0.00000 -0.01009 -0.01060 2.10660 A8 2.05533 -0.00127 0.00000 0.00028 0.00021 2.05555 A9 2.05714 -0.00127 0.00000 -0.00057 -0.00062 2.05652 A10 1.73676 0.00214 0.00000 0.05989 0.05904 1.79581 A11 2.11059 -0.00080 0.00000 -0.01110 -0.01246 2.09814 A12 2.08518 -0.00031 0.00000 -0.00869 -0.00911 2.07607 A13 1.72533 0.00175 0.00000 0.01403 0.01444 1.73976 A14 1.59896 -0.00185 0.00000 -0.01275 -0.01229 1.58667 A15 2.01624 0.00026 0.00000 -0.00568 -0.00612 2.01012 A16 1.73676 0.00214 0.00000 0.05989 0.05904 1.79581 A17 1.59896 -0.00185 0.00000 -0.01275 -0.01229 1.58667 A18 1.72533 0.00175 0.00000 0.01403 0.01444 1.73976 A19 2.08518 -0.00031 0.00000 -0.00869 -0.00911 2.07607 A20 2.11059 -0.00080 0.00000 -0.01110 -0.01246 2.09814 A21 2.01624 0.00026 0.00000 -0.00568 -0.00612 2.01012 A22 2.11720 0.00207 0.00000 -0.01009 -0.01060 2.10660 A23 2.05714 -0.00127 0.00000 -0.00057 -0.00062 2.05652 A24 2.05533 -0.00127 0.00000 0.00028 0.00021 2.05555 A25 1.73499 0.00214 0.00000 0.05713 0.05634 1.79132 A26 1.61184 -0.00236 0.00000 -0.02956 -0.02902 1.58282 A27 1.70494 0.00241 0.00000 0.04165 0.04161 1.74655 A28 2.08698 -0.00019 0.00000 -0.00841 -0.00846 2.07852 A29 2.10641 -0.00066 0.00000 -0.00718 -0.00983 2.09658 A30 2.02265 -0.00004 0.00000 -0.01242 -0.01260 2.01004 D1 1.26950 -0.00484 0.00000 -0.10905 -0.10915 1.16035 D2 -1.51910 -0.00308 0.00000 -0.07596 -0.07591 -1.59502 D3 3.09914 -0.00075 0.00000 -0.02350 -0.02401 3.07514 D4 0.31054 0.00102 0.00000 0.00959 0.00923 0.31977 D5 -0.44363 -0.00330 0.00000 -0.10629 -0.10610 -0.54973 D6 3.05096 -0.00153 0.00000 -0.07320 -0.07286 2.97810 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10310 0.00039 0.00000 0.00672 0.00757 -2.09553 D9 2.14644 0.00057 0.00000 0.01968 0.02140 2.16784 D10 -2.14644 -0.00057 0.00000 -0.01968 -0.02140 -2.16784 D11 2.03365 -0.00017 0.00000 -0.01296 -0.01384 2.01981 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10310 -0.00039 0.00000 -0.00672 -0.00757 2.09553 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03365 0.00017 0.00000 0.01296 0.01384 -2.01981 D16 -1.27045 0.00485 0.00000 0.10758 0.10777 -1.16269 D17 -3.12743 0.00155 0.00000 0.05404 0.05454 -3.07289 D18 0.42815 0.00386 0.00000 0.12593 0.12570 0.55384 D19 1.51780 0.00308 0.00000 0.07462 0.07467 1.59246 D20 -0.33918 -0.00021 0.00000 0.02108 0.02145 -0.31774 D21 -3.06679 0.00210 0.00000 0.09297 0.09260 -2.97419 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09875 -0.00043 0.00000 -0.00376 -0.00406 2.09469 D24 -2.15736 -0.00032 0.00000 -0.01042 -0.01115 -2.16851 D25 2.15736 0.00032 0.00000 0.01042 0.01115 2.16851 D26 -2.02708 -0.00011 0.00000 0.00665 0.00710 -2.01998 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09875 0.00043 0.00000 0.00376 0.00406 -2.09469 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02708 0.00011 0.00000 -0.00665 -0.00710 2.01998 D31 1.27045 -0.00485 0.00000 -0.10758 -0.10777 1.16269 D32 -1.51780 -0.00308 0.00000 -0.07462 -0.07467 -1.59246 D33 -0.42815 -0.00386 0.00000 -0.12593 -0.12570 -0.55384 D34 3.06679 -0.00210 0.00000 -0.09297 -0.09260 2.97419 D35 3.12743 -0.00155 0.00000 -0.05404 -0.05454 3.07289 D36 0.33918 0.00021 0.00000 -0.02108 -0.02145 0.31774 D37 -1.26950 0.00484 0.00000 0.10905 0.10915 -1.16035 D38 0.44363 0.00330 0.00000 0.10629 0.10610 0.54973 D39 -3.09914 0.00075 0.00000 0.02350 0.02401 -3.07514 D40 1.51910 0.00308 0.00000 0.07596 0.07591 1.59502 D41 -3.05096 0.00153 0.00000 0.07320 0.07286 -2.97810 D42 -0.31054 -0.00102 0.00000 -0.00959 -0.00923 -0.31977 Item Value Threshold Converged? Maximum Force 0.004846 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.210251 0.001800 NO RMS Displacement 0.052570 0.001200 NO Predicted change in Energy=-3.735386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631204 2.707179 0.067934 2 6 0 -1.383321 1.552214 0.107380 3 6 0 -0.843594 0.375484 0.588026 4 6 0 0.647961 -0.089127 -0.859206 5 6 0 0.539838 0.953162 -1.758631 6 6 0 0.869458 2.239731 -1.388135 7 1 0 -1.039148 3.601041 -0.363383 8 1 0 -2.233113 1.483629 -0.551643 9 1 0 -0.124532 0.826819 -2.597565 10 1 0 1.642649 2.391016 -0.658832 11 1 0 0.724335 3.051727 -2.074462 12 1 0 0.123899 2.864098 0.814787 13 1 0 -1.414226 -0.532586 0.556937 14 1 0 -0.101858 0.422293 1.362522 15 1 0 1.413565 -0.049752 -0.107868 16 1 0 0.330074 -1.075926 -1.135531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378832 0.000000 3 C 2.398417 1.380949 0.000000 4 C 3.211725 2.784671 2.129572 0.000000 5 C 2.790028 2.745797 2.784671 1.380949 0.000000 6 C 2.142576 2.790028 3.211725 2.398417 1.378832 7 H 1.073053 2.130203 3.368626 4.087727 3.383959 8 H 2.108805 1.077572 2.111302 3.296778 3.070419 9 H 3.301114 3.070419 3.296778 2.111302 1.077572 10 H 2.408019 3.232207 3.434884 2.679676 2.119711 11 H 2.558526 3.383959 4.087727 3.368626 2.130203 12 H 1.073590 2.119711 2.679676 3.434884 3.232207 13 H 3.368727 2.132944 1.072930 2.540617 3.374562 14 H 2.678968 2.119965 1.073410 2.399970 3.230355 15 H 3.436954 3.230355 2.399970 1.073410 2.119965 16 H 4.084637 3.374562 2.540617 1.072930 2.132944 6 7 8 9 10 6 C 0.000000 7 H 2.558526 0.000000 8 H 3.301114 2.438120 0.000000 9 H 2.108805 3.677554 3.010533 0.000000 10 H 1.073590 2.956939 3.982006 3.054232 0.000000 11 H 1.073053 2.517818 3.677554 2.438120 1.812139 12 H 2.408019 1.812139 3.054232 3.982006 2.168401 13 H 4.084637 4.251417 2.442263 3.669084 4.401140 14 H 3.436954 3.736536 3.054949 3.980760 3.317386 15 H 2.678968 4.405607 3.980760 3.054949 2.512646 16 H 3.368727 4.934065 3.669084 2.442263 3.737617 11 12 13 14 15 11 H 0.000000 12 H 2.956939 0.000000 13 H 4.934065 3.737617 0.000000 14 H 4.405607 2.512646 1.811926 0.000000 15 H 3.736536 3.317386 2.944740 2.163649 0.000000 16 H 4.251417 4.401140 2.490431 2.944740 1.811926 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183438 1.199083 1.071288 2 6 0 -0.427346 0.000270 1.372898 3 6 0 0.183438 -1.199326 1.064786 4 6 0 0.183438 -1.199326 -1.064786 5 6 0 -0.427346 0.000270 -1.372898 6 6 0 0.183438 1.199083 -1.071288 7 1 0 -0.325441 2.124978 1.258909 8 1 0 -1.496757 0.000889 1.505267 9 1 0 -1.496757 0.000889 -1.505267 10 1 0 1.255413 1.256516 -1.084200 11 1 0 -0.325441 2.124978 -1.258909 12 1 0 1.255413 1.256516 1.084200 13 1 0 -0.325607 -2.126417 1.245216 14 1 0 1.255209 -1.256129 1.081825 15 1 0 1.255209 -1.256129 -1.081825 16 1 0 -0.325607 -2.126417 -1.245216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5573102 3.8028947 2.4156195 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6905764521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000523 Ang= 0.06 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602098693 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001285467 0.000556081 -0.002160265 2 6 0.000453371 0.001429259 0.003181731 3 6 0.000865663 -0.002423713 -0.003618211 4 6 -0.004168802 -0.000855507 0.001266650 5 6 0.003474267 0.000488268 0.000250603 6 6 -0.001910823 0.000750876 -0.001553492 7 1 -0.000462875 0.000498604 0.000480721 8 1 -0.000172561 0.000422912 0.002267259 9 1 0.002284349 -0.000342401 -0.000116642 10 1 0.001590845 -0.000238123 -0.001535521 11 1 0.000601274 0.000167128 -0.000551805 12 1 -0.001504511 0.000726062 0.001467854 13 1 -0.001117366 0.000121961 0.001191203 14 1 -0.001831140 0.000243402 0.002094383 15 1 0.002033608 -0.000960445 -0.001655520 16 1 0.001150168 -0.000584363 -0.001008949 ------------------------------------------------------------------- Cartesian Forces: Max 0.004168802 RMS 0.001583572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004111851 RMS 0.001126639 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21909 0.00603 0.01450 0.01631 0.02079 Eigenvalues --- 0.02520 0.04138 0.04964 0.05253 0.06224 Eigenvalues --- 0.06269 0.06393 0.06601 0.06640 0.07008 Eigenvalues --- 0.07927 0.08189 0.08283 0.08286 0.08679 Eigenvalues --- 0.09691 0.09894 0.14849 0.14872 0.15779 Eigenvalues --- 0.16240 0.19092 0.31525 0.36030 0.36030 Eigenvalues --- 0.36030 0.36032 0.36061 0.36063 0.36063 Eigenvalues --- 0.36069 0.36367 0.38691 0.39301 0.40590 Eigenvalues --- 0.41486 0.489361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.58967 -0.56419 0.18364 0.18364 -0.17609 R5 D35 D17 D36 D20 1 -0.17609 -0.13254 0.13254 -0.13125 0.13125 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06476 0.18364 -0.00157 -0.21909 2 R2 -0.57921 -0.56419 0.00000 0.00603 3 R3 0.00413 -0.00112 0.00000 0.01450 4 R4 0.00343 -0.00100 0.00298 0.01631 5 R5 -0.06500 -0.17609 0.00000 0.02079 6 R6 0.00000 0.01969 0.00103 0.02520 7 R7 0.57716 0.58967 0.00000 0.04138 8 R8 -0.00418 -0.00242 0.00012 0.04964 9 R9 -0.00348 0.00099 0.00000 0.05253 10 R10 -0.06500 -0.17609 -0.00084 0.06224 11 R11 -0.00348 0.00099 0.00000 0.06269 12 R12 -0.00418 -0.00242 0.00000 0.06393 13 R13 0.06476 0.18364 0.00000 0.06601 14 R14 0.00000 0.01969 -0.00015 0.06640 15 R15 0.00343 -0.00100 -0.00363 0.07008 16 R16 0.00413 -0.00112 0.00000 0.07927 17 A1 0.10875 0.10288 0.00064 0.08189 18 A2 -0.04280 -0.03213 -0.00213 0.08283 19 A3 -0.01766 -0.02277 0.00000 0.08286 20 A4 0.04432 0.00109 0.00000 0.08679 21 A5 0.00892 0.02548 0.00076 0.09691 22 A6 -0.01627 -0.00636 0.00169 0.09894 23 A7 -0.00016 -0.03705 -0.00018 0.14849 24 A8 -0.01042 0.02060 0.00000 0.14872 25 A9 0.01031 0.01430 0.00000 0.15779 26 A10 -0.10733 -0.09273 -0.00018 0.16240 27 A11 0.04262 0.03145 0.00000 0.19092 28 A12 0.01824 0.02494 0.00601 0.31525 29 A13 -0.04458 -0.03167 0.00050 0.36030 30 A14 -0.01043 -0.00282 0.00000 0.36030 31 A15 0.01633 0.00432 0.00000 0.36030 32 A16 -0.10733 -0.09273 0.00003 0.36032 33 A17 -0.01043 -0.00282 0.00024 0.36061 34 A18 -0.04458 -0.03167 0.00000 0.36063 35 A19 0.01824 0.02494 0.00000 0.36063 36 A20 0.04262 0.03145 0.00069 0.36069 37 A21 0.01633 0.00432 0.00000 0.36367 38 A22 -0.00016 -0.03705 -0.00530 0.38691 39 A23 0.01031 0.01430 0.00000 0.39301 40 A24 -0.01042 0.02060 0.00216 0.40590 41 A25 0.10875 0.10288 0.00000 0.41486 42 A26 0.00892 0.02548 -0.00268 0.48936 43 A27 0.04432 0.00109 0.000001000.00000 44 A28 -0.01766 -0.02277 0.000001000.00000 45 A29 -0.04280 -0.03213 0.000001000.00000 46 A30 -0.01627 -0.00636 0.000001000.00000 47 D1 0.05505 0.05947 0.000001000.00000 48 D2 0.05361 0.06210 0.000001000.00000 49 D3 0.16663 0.11817 0.000001000.00000 50 D4 0.16519 0.12080 0.000001000.00000 51 D5 -0.01465 -0.02480 0.000001000.00000 52 D6 -0.01609 -0.02217 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00028 0.00201 0.000001000.00000 55 D9 0.01069 0.00322 0.000001000.00000 56 D10 -0.01069 -0.00322 0.000001000.00000 57 D11 -0.01041 -0.00121 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00028 -0.00201 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01041 0.00121 0.000001000.00000 62 D16 0.05780 0.04257 0.000001000.00000 63 D17 0.16898 0.13254 0.000001000.00000 64 D18 -0.01248 -0.00793 0.000001000.00000 65 D19 0.05479 0.04128 0.000001000.00000 66 D20 0.16597 0.13125 0.000001000.00000 67 D21 -0.01548 -0.00922 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00011 0.01113 0.000001000.00000 70 D24 0.01003 0.01182 0.000001000.00000 71 D25 -0.01003 -0.01182 0.000001000.00000 72 D26 -0.01014 -0.00069 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00011 -0.01113 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01014 0.00069 0.000001000.00000 77 D31 -0.05780 -0.04257 0.000001000.00000 78 D32 -0.05479 -0.04128 0.000001000.00000 79 D33 0.01248 0.00793 0.000001000.00000 80 D34 0.01548 0.00922 0.000001000.00000 81 D35 -0.16898 -0.13254 0.000001000.00000 82 D36 -0.16597 -0.13125 0.000001000.00000 83 D37 -0.05505 -0.05947 0.000001000.00000 84 D38 0.01465 0.02480 0.000001000.00000 85 D39 -0.16663 -0.11817 0.000001000.00000 86 D40 -0.05361 -0.06210 0.000001000.00000 87 D41 0.01609 0.02217 0.000001000.00000 88 D42 -0.16519 -0.12080 0.000001000.00000 RFO step: Lambda0=1.126490771D-05 Lambda=-1.05797971D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01536460 RMS(Int)= 0.00025949 Iteration 2 RMS(Cart)= 0.00023884 RMS(Int)= 0.00016872 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016872 ClnCor: largest displacement from symmetrization is 6.70D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60561 0.00062 0.00000 0.00599 0.00600 2.61161 R2 4.04888 0.00411 0.00000 -0.03083 -0.03082 4.01806 R3 2.02778 0.00040 0.00000 0.00154 0.00154 2.02931 R4 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R5 2.60962 0.00152 0.00000 0.00688 0.00688 2.61649 R6 2.03632 -0.00128 0.00000 -0.00064 -0.00064 2.03567 R7 4.02431 0.00311 0.00000 -0.02272 -0.02272 4.00159 R8 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R9 2.02845 0.00026 0.00000 0.00090 0.00090 2.02935 R10 2.60962 0.00152 0.00000 0.00688 0.00688 2.61649 R11 2.02845 0.00026 0.00000 0.00090 0.00090 2.02935 R12 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R13 2.60561 0.00062 0.00000 0.00599 0.00600 2.61161 R14 2.03632 -0.00128 0.00000 -0.00064 -0.00064 2.03567 R15 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R16 2.02778 0.00040 0.00000 0.00154 0.00154 2.02931 A1 1.79132 -0.00025 0.00000 0.01108 0.01099 1.80231 A2 2.09658 -0.00010 0.00000 -0.00402 -0.00434 2.09223 A3 2.07852 -0.00040 0.00000 -0.00742 -0.00775 2.07076 A4 1.74655 0.00109 0.00000 0.01572 0.01579 1.76234 A5 1.58282 0.00075 0.00000 0.01805 0.01811 1.60094 A6 2.01004 -0.00022 0.00000 -0.00959 -0.01001 2.00003 A7 2.10660 0.00300 0.00000 0.00499 0.00491 2.11151 A8 2.05555 -0.00137 0.00000 -0.00103 -0.00100 2.05455 A9 2.05652 -0.00159 0.00000 -0.00267 -0.00265 2.05388 A10 1.79581 -0.00013 0.00000 0.00940 0.00930 1.80510 A11 2.09814 -0.00046 0.00000 -0.00786 -0.00818 2.08996 A12 2.07607 -0.00042 0.00000 -0.00629 -0.00675 2.06932 A13 1.73976 0.00156 0.00000 0.01476 0.01488 1.75464 A14 1.58667 0.00104 0.00000 0.02649 0.02654 1.61321 A15 2.01012 -0.00025 0.00000 -0.00930 -0.00988 2.00024 A16 1.79581 -0.00013 0.00000 0.00940 0.00930 1.80510 A17 1.58667 0.00104 0.00000 0.02649 0.02654 1.61321 A18 1.73976 0.00156 0.00000 0.01476 0.01488 1.75464 A19 2.07607 -0.00042 0.00000 -0.00629 -0.00675 2.06932 A20 2.09814 -0.00046 0.00000 -0.00786 -0.00818 2.08996 A21 2.01012 -0.00025 0.00000 -0.00930 -0.00988 2.00024 A22 2.10660 0.00300 0.00000 0.00499 0.00491 2.11151 A23 2.05652 -0.00159 0.00000 -0.00267 -0.00265 2.05388 A24 2.05555 -0.00137 0.00000 -0.00103 -0.00100 2.05455 A25 1.79132 -0.00025 0.00000 0.01108 0.01099 1.80231 A26 1.58282 0.00075 0.00000 0.01805 0.01811 1.60094 A27 1.74655 0.00109 0.00000 0.01572 0.01579 1.76234 A28 2.07852 -0.00040 0.00000 -0.00742 -0.00775 2.07076 A29 2.09658 -0.00010 0.00000 -0.00402 -0.00434 2.09223 A30 2.01004 -0.00022 0.00000 -0.00959 -0.01001 2.00003 D1 1.16035 -0.00115 0.00000 -0.02267 -0.02274 1.13761 D2 -1.59502 -0.00086 0.00000 -0.02574 -0.02577 -1.62078 D3 3.07514 -0.00002 0.00000 0.00274 0.00260 3.07774 D4 0.31977 0.00027 0.00000 -0.00033 -0.00043 0.31935 D5 -0.54973 -0.00176 0.00000 -0.04836 -0.04826 -0.59798 D6 2.97810 -0.00148 0.00000 -0.05142 -0.05129 2.92681 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09553 0.00025 0.00000 0.00129 0.00129 -2.09424 D9 2.16784 0.00022 0.00000 0.00585 0.00585 2.17369 D10 -2.16784 -0.00022 0.00000 -0.00585 -0.00585 -2.17369 D11 2.01981 0.00003 0.00000 -0.00457 -0.00456 2.01525 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09553 -0.00025 0.00000 -0.00129 -0.00129 2.09424 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01981 -0.00003 0.00000 0.00457 0.00456 -2.01525 D16 -1.16269 0.00110 0.00000 0.02359 0.02364 -1.13905 D17 -3.07289 -0.00054 0.00000 0.00224 0.00241 -3.07048 D18 0.55384 0.00211 0.00000 0.05858 0.05846 0.61230 D19 1.59246 0.00086 0.00000 0.02701 0.02702 1.61949 D20 -0.31774 -0.00078 0.00000 0.00566 0.00579 -0.31194 D21 -2.97419 0.00187 0.00000 0.06200 0.06184 -2.91235 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09469 -0.00017 0.00000 0.00214 0.00217 2.09686 D24 -2.16851 -0.00007 0.00000 -0.00065 -0.00056 -2.16907 D25 2.16851 0.00007 0.00000 0.00065 0.00056 2.16907 D26 -2.01998 -0.00011 0.00000 0.00279 0.00273 -2.01725 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09469 0.00017 0.00000 -0.00214 -0.00217 -2.09686 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01998 0.00011 0.00000 -0.00279 -0.00273 2.01725 D31 1.16269 -0.00110 0.00000 -0.02359 -0.02364 1.13905 D32 -1.59246 -0.00086 0.00000 -0.02701 -0.02702 -1.61949 D33 -0.55384 -0.00211 0.00000 -0.05858 -0.05846 -0.61230 D34 2.97419 -0.00187 0.00000 -0.06200 -0.06184 2.91235 D35 3.07289 0.00054 0.00000 -0.00224 -0.00241 3.07048 D36 0.31774 0.00078 0.00000 -0.00566 -0.00579 0.31194 D37 -1.16035 0.00115 0.00000 0.02267 0.02274 -1.13761 D38 0.54973 0.00176 0.00000 0.04836 0.04826 0.59798 D39 -3.07514 0.00002 0.00000 -0.00274 -0.00260 -3.07774 D40 1.59502 0.00086 0.00000 0.02574 0.02577 1.62078 D41 -2.97810 0.00148 0.00000 0.05142 0.05129 -2.92681 D42 -0.31977 -0.00027 0.00000 0.00033 0.00043 -0.31935 Item Value Threshold Converged? Maximum Force 0.004112 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.062988 0.001800 NO RMS Displacement 0.015389 0.001200 NO Predicted change in Energy=-5.381789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627071 2.709909 0.059317 2 6 0 -1.383471 1.554727 0.117211 3 6 0 -0.840362 0.369852 0.584317 4 6 0 0.642771 -0.092135 -0.854743 5 6 0 0.549963 0.952474 -1.758769 6 6 0 0.862168 2.246020 -1.385668 7 1 0 -1.047764 3.604285 -0.360562 8 1 0 -2.250636 1.491266 -0.518733 9 1 0 -0.091200 0.818614 -2.614000 10 1 0 1.649182 2.400078 -0.671623 11 1 0 0.727849 3.051192 -2.083411 12 1 0 0.114616 2.878086 0.817343 13 1 0 -1.425061 -0.530469 0.559604 14 1 0 -0.120084 0.413533 1.379629 15 1 0 1.426828 -0.068321 -0.121315 16 1 0 0.333056 -1.078112 -1.146270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382005 0.000000 3 C 2.407693 1.384588 0.000000 4 C 3.209276 2.786127 2.117548 0.000000 5 C 2.789162 2.760466 2.786127 1.384588 0.000000 6 C 2.126266 2.789162 3.209276 2.407693 1.382005 7 H 1.073867 2.131115 3.375999 4.094587 3.397030 8 H 2.110734 1.077232 2.112620 3.315398 3.109877 9 H 3.318250 3.109877 3.315398 2.112620 1.077232 10 H 2.410725 3.245590 3.449207 2.693979 2.117953 11 H 2.558040 3.397030 4.094587 3.375999 2.131115 12 H 1.073771 2.117953 2.693979 3.449207 3.245590 13 H 3.374481 2.132014 1.073807 2.543313 3.387431 14 H 2.696962 2.119474 1.073885 2.414553 3.254068 15 H 3.459725 3.254068 2.414553 1.073885 2.119474 16 H 4.089546 3.387431 2.543313 1.073807 2.132014 6 7 8 9 10 6 C 0.000000 7 H 2.558040 0.000000 8 H 3.318250 2.436549 0.000000 9 H 2.110734 3.708499 3.083142 0.000000 10 H 1.073771 2.969914 4.007231 3.050047 0.000000 11 H 1.073867 2.535138 3.708499 2.436549 1.807194 12 H 2.410725 1.807194 3.050047 4.007231 2.190982 13 H 4.089546 4.252675 2.435528 3.697427 4.422103 14 H 3.459725 3.750967 3.050335 4.014224 3.359211 15 H 2.696962 4.434961 4.014224 3.050335 2.538754 16 H 3.374481 4.944577 3.697427 2.435528 3.749037 11 12 13 14 15 11 H 0.000000 12 H 2.969914 0.000000 13 H 4.944577 3.749037 0.000000 14 H 4.434961 2.538754 1.807359 0.000000 15 H 3.750967 3.359211 2.968249 2.208609 0.000000 16 H 4.252675 4.422103 2.510158 2.968249 1.807359 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180874 1.203663 1.063133 2 6 0 -0.421060 0.000725 1.380233 3 6 0 0.180874 -1.204026 1.058774 4 6 0 0.180874 -1.204026 -1.058774 5 6 0 -0.421060 0.000725 -1.380233 6 6 0 0.180874 1.203663 -1.063133 7 1 0 -0.328196 2.126833 1.267569 8 1 0 -1.486142 0.000602 1.541571 9 1 0 -1.486142 0.000602 -1.541571 10 1 0 1.252259 1.267474 -1.095491 11 1 0 -0.328196 2.126833 -1.267569 12 1 0 1.252259 1.267474 1.095491 13 1 0 -0.333733 -2.125820 1.255079 14 1 0 1.251685 -1.271265 1.104305 15 1 0 1.251685 -1.271265 -1.104305 16 1 0 -0.333733 -2.125820 -1.255079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5399870 3.8037484 2.4052178 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3686435433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000257 Ang= 0.03 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602654073 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003216735 -0.000493747 0.000957832 2 6 0.000964591 0.000870881 0.001972894 3 6 -0.000985553 0.000293775 -0.001578474 4 6 -0.001431479 0.000432679 -0.001145798 5 6 0.002162495 0.000497742 0.000810588 6 6 0.000700208 -0.001713852 -0.002842716 7 1 -0.000266200 -0.000143214 -0.000249781 8 1 0.000551963 0.000124754 0.000668824 9 1 0.000685245 0.000083237 0.000539503 10 1 0.000305163 0.000117733 0.000326754 11 1 -0.000286577 -0.000136867 -0.000230010 12 1 0.000352801 0.000102894 0.000280532 13 1 -0.000635368 0.000220761 0.000405913 14 1 0.000500858 -0.000124591 0.000194670 15 1 0.000156697 -0.000017387 0.000528604 16 1 0.000441890 -0.000114798 -0.000639334 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216735 RMS 0.000972444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002829833 RMS 0.000611736 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21875 0.00604 0.01426 0.01690 0.02073 Eigenvalues --- 0.02479 0.04188 0.04877 0.05337 0.06086 Eigenvalues --- 0.06248 0.06481 0.06669 0.06735 0.07136 Eigenvalues --- 0.07904 0.08168 0.08261 0.08280 0.08654 Eigenvalues --- 0.09836 0.10030 0.14878 0.14904 0.15927 Eigenvalues --- 0.16299 0.19192 0.31255 0.36027 0.36030 Eigenvalues --- 0.36030 0.36033 0.36061 0.36063 0.36063 Eigenvalues --- 0.36068 0.36367 0.38575 0.39292 0.40576 Eigenvalues --- 0.41522 0.488601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.59834 -0.55741 0.18268 0.18268 -0.17699 R5 D35 D17 D20 D36 1 -0.17699 -0.13024 0.13024 0.12814 -0.12814 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.18268 -0.00190 -0.21875 2 R2 -0.57947 -0.55741 0.00000 0.00604 3 R3 0.00415 -0.00133 0.00000 0.01426 4 R4 0.00345 -0.00109 -0.00039 0.01690 5 R5 -0.06472 -0.17699 0.00000 0.02073 6 R6 0.00000 0.01960 0.00036 0.02479 7 R7 0.57849 0.59834 0.00000 0.04188 8 R8 -0.00417 -0.00265 -0.00022 0.04877 9 R9 -0.00347 0.00084 0.00000 0.05337 10 R10 -0.06472 -0.17699 -0.00038 0.06086 11 R11 -0.00347 0.00084 0.00000 0.06248 12 R12 -0.00417 -0.00265 0.00000 0.06481 13 R13 0.06463 0.18268 0.00000 0.06669 14 R14 0.00000 0.01960 0.00006 0.06735 15 R15 0.00345 -0.00109 0.00016 0.07136 16 R16 0.00415 -0.00133 0.00000 0.07904 17 A1 0.10825 0.10025 0.00010 0.08168 18 A2 -0.04598 -0.03349 0.00000 0.08261 19 A3 -0.02066 -0.02363 0.00023 0.08280 20 A4 0.04532 -0.00152 0.00000 0.08654 21 A5 0.00947 0.02180 -0.00035 0.09836 22 A6 -0.01851 -0.00582 -0.00012 0.10030 23 A7 -0.00002 -0.03671 -0.00001 0.14878 24 A8 -0.01012 0.02039 0.00000 0.14904 25 A9 0.01002 0.01393 0.00000 0.15927 26 A10 -0.10765 -0.09432 -0.00108 0.16299 27 A11 0.04568 0.03547 0.00000 0.19192 28 A12 0.02183 0.02901 0.00219 0.31255 29 A13 -0.04580 -0.03579 0.00083 0.36027 30 A14 -0.01000 -0.00818 0.00000 0.36030 31 A15 0.01898 0.00881 0.00000 0.36030 32 A16 -0.10765 -0.09432 0.00056 0.36033 33 A17 -0.01000 -0.00818 0.00001 0.36061 34 A18 -0.04580 -0.03579 0.00000 0.36063 35 A19 0.02183 0.02901 0.00000 0.36063 36 A20 0.04568 0.03547 -0.00003 0.36068 37 A21 0.01898 0.00881 0.00000 0.36367 38 A22 -0.00002 -0.03671 -0.00149 0.38575 39 A23 0.01002 0.01393 0.00000 0.39292 40 A24 -0.01012 0.02039 0.00033 0.40576 41 A25 0.10825 0.10025 0.00000 0.41522 42 A26 0.00947 0.02180 -0.00440 0.48860 43 A27 0.04532 -0.00152 0.000001000.00000 44 A28 -0.02066 -0.02363 0.000001000.00000 45 A29 -0.04598 -0.03349 0.000001000.00000 46 A30 -0.01851 -0.00582 0.000001000.00000 47 D1 0.05485 0.06361 0.000001000.00000 48 D2 0.05306 0.06708 0.000001000.00000 49 D3 0.16609 0.11670 0.000001000.00000 50 D4 0.16429 0.12018 0.000001000.00000 51 D5 -0.01375 -0.01391 0.000001000.00000 52 D6 -0.01555 -0.01043 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00028 0.00117 0.000001000.00000 55 D9 0.01141 0.00234 0.000001000.00000 56 D10 -0.01141 -0.00234 0.000001000.00000 57 D11 -0.01113 -0.00117 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00028 -0.00117 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01113 0.00117 0.000001000.00000 62 D16 0.05609 0.03631 0.000001000.00000 63 D17 0.16702 0.13024 0.000001000.00000 64 D18 -0.01259 -0.01980 0.000001000.00000 65 D19 0.05363 0.03421 0.000001000.00000 66 D20 0.16456 0.12814 0.000001000.00000 67 D21 -0.01505 -0.02190 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00039 0.01015 0.000001000.00000 70 D24 0.01059 0.01247 0.000001000.00000 71 D25 -0.01059 -0.01247 0.000001000.00000 72 D26 -0.01098 -0.00231 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00039 -0.01015 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01098 0.00231 0.000001000.00000 77 D31 -0.05609 -0.03631 0.000001000.00000 78 D32 -0.05363 -0.03421 0.000001000.00000 79 D33 0.01259 0.01980 0.000001000.00000 80 D34 0.01505 0.02190 0.000001000.00000 81 D35 -0.16702 -0.13024 0.000001000.00000 82 D36 -0.16456 -0.12814 0.000001000.00000 83 D37 -0.05485 -0.06361 0.000001000.00000 84 D38 0.01375 0.01391 0.000001000.00000 85 D39 -0.16609 -0.11670 0.000001000.00000 86 D40 -0.05306 -0.06708 0.000001000.00000 87 D41 0.01555 0.01043 0.000001000.00000 88 D42 -0.16429 -0.12018 0.000001000.00000 RFO step: Lambda0=1.642990580D-05 Lambda=-9.11288970D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00433801 RMS(Int)= 0.00001625 Iteration 2 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000657 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61161 -0.00155 0.00000 -0.00013 -0.00013 2.61148 R2 4.01806 0.00283 0.00000 -0.00749 -0.00750 4.01057 R3 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 R4 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R5 2.61649 -0.00085 0.00000 -0.00279 -0.00279 2.61370 R6 2.03567 -0.00085 0.00000 -0.00099 -0.00099 2.03468 R7 4.00159 0.00107 0.00000 0.00484 0.00484 4.00643 R8 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R9 2.02935 0.00048 0.00000 0.00150 0.00150 2.03085 R10 2.61649 -0.00085 0.00000 -0.00279 -0.00279 2.61370 R11 2.02935 0.00048 0.00000 0.00150 0.00150 2.03085 R12 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R13 2.61161 -0.00155 0.00000 -0.00013 -0.00013 2.61148 R14 2.03567 -0.00085 0.00000 -0.00099 -0.00099 2.03468 R15 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R16 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 A1 1.80231 -0.00002 0.00000 0.00497 0.00495 1.80726 A2 2.09223 -0.00025 0.00000 -0.00361 -0.00362 2.08861 A3 2.07076 0.00015 0.00000 0.00028 0.00027 2.07103 A4 1.76234 0.00050 0.00000 0.00271 0.00273 1.76507 A5 1.60094 -0.00051 0.00000 -0.00047 -0.00046 1.60047 A6 2.00003 0.00013 0.00000 -0.00037 -0.00038 1.99966 A7 2.11151 0.00126 0.00000 0.00137 0.00135 2.11287 A8 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A9 2.05388 -0.00073 0.00000 -0.00205 -0.00205 2.05182 A10 1.80510 0.00026 0.00000 0.00278 0.00277 1.80787 A11 2.08996 -0.00044 0.00000 -0.00320 -0.00320 2.08676 A12 2.06932 0.00018 0.00000 0.00180 0.00180 2.07112 A13 1.75464 0.00078 0.00000 0.00344 0.00345 1.75809 A14 1.61321 -0.00067 0.00000 -0.00315 -0.00315 1.61006 A15 2.00024 0.00007 0.00000 -0.00020 -0.00020 2.00004 A16 1.80510 0.00026 0.00000 0.00278 0.00277 1.80787 A17 1.61321 -0.00067 0.00000 -0.00315 -0.00315 1.61006 A18 1.75464 0.00078 0.00000 0.00344 0.00345 1.75809 A19 2.06932 0.00018 0.00000 0.00180 0.00180 2.07112 A20 2.08996 -0.00044 0.00000 -0.00320 -0.00320 2.08676 A21 2.00024 0.00007 0.00000 -0.00020 -0.00020 2.00004 A22 2.11151 0.00126 0.00000 0.00137 0.00135 2.11287 A23 2.05388 -0.00073 0.00000 -0.00205 -0.00205 2.05182 A24 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A25 1.80231 -0.00002 0.00000 0.00497 0.00495 1.80726 A26 1.60094 -0.00051 0.00000 -0.00047 -0.00046 1.60047 A27 1.76234 0.00050 0.00000 0.00271 0.00273 1.76507 A28 2.07076 0.00015 0.00000 0.00028 0.00027 2.07103 A29 2.09223 -0.00025 0.00000 -0.00361 -0.00362 2.08861 A30 2.00003 0.00013 0.00000 -0.00037 -0.00038 1.99966 D1 1.13761 -0.00100 0.00000 -0.00814 -0.00814 1.12947 D2 -1.62078 -0.00060 0.00000 -0.00157 -0.00157 -1.62236 D3 3.07774 -0.00050 0.00000 -0.00295 -0.00296 3.07478 D4 0.31935 -0.00010 0.00000 0.00361 0.00360 0.32295 D5 -0.59798 -0.00042 0.00000 -0.01062 -0.01062 -0.60861 D6 2.92681 -0.00002 0.00000 -0.00406 -0.00406 2.92275 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09424 0.00000 0.00000 -0.00100 -0.00100 -2.09524 D9 2.17369 -0.00007 0.00000 -0.00086 -0.00085 2.17284 D10 -2.17369 0.00007 0.00000 0.00086 0.00085 -2.17284 D11 2.01525 0.00007 0.00000 -0.00014 -0.00015 2.01511 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09424 0.00000 0.00000 0.00100 0.00100 2.09524 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01525 -0.00007 0.00000 0.00014 0.00015 -2.01511 D16 -1.13905 0.00086 0.00000 0.00927 0.00927 -1.12978 D17 -3.07048 -0.00009 0.00000 0.00454 0.00455 -3.06593 D18 0.61230 0.00028 0.00000 0.00780 0.00780 0.62010 D19 1.61949 0.00048 0.00000 0.00284 0.00284 1.62233 D20 -0.31194 -0.00047 0.00000 -0.00189 -0.00188 -0.31383 D21 -2.91235 -0.00010 0.00000 0.00137 0.00137 -2.91098 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09686 0.00004 0.00000 0.00145 0.00145 2.09831 D24 -2.16907 0.00006 0.00000 0.00100 0.00100 -2.16807 D25 2.16907 -0.00006 0.00000 -0.00100 -0.00100 2.16807 D26 -2.01725 -0.00002 0.00000 0.00045 0.00045 -2.01680 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09686 -0.00004 0.00000 -0.00145 -0.00145 -2.09831 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01725 0.00002 0.00000 -0.00045 -0.00045 2.01680 D31 1.13905 -0.00086 0.00000 -0.00927 -0.00927 1.12978 D32 -1.61949 -0.00048 0.00000 -0.00284 -0.00284 -1.62233 D33 -0.61230 -0.00028 0.00000 -0.00780 -0.00780 -0.62010 D34 2.91235 0.00010 0.00000 -0.00137 -0.00137 2.91098 D35 3.07048 0.00009 0.00000 -0.00454 -0.00455 3.06593 D36 0.31194 0.00047 0.00000 0.00189 0.00188 0.31383 D37 -1.13761 0.00100 0.00000 0.00814 0.00814 -1.12947 D38 0.59798 0.00042 0.00000 0.01062 0.01062 0.60861 D39 -3.07774 0.00050 0.00000 0.00295 0.00296 -3.07478 D40 1.62078 0.00060 0.00000 0.00157 0.00157 1.62236 D41 -2.92681 0.00002 0.00000 0.00406 0.00406 -2.92275 D42 -0.31935 0.00010 0.00000 -0.00361 -0.00360 -0.32295 Item Value Threshold Converged? Maximum Force 0.002830 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.016784 0.001800 NO RMS Displacement 0.004341 0.001200 NO Predicted change in Energy=-3.742098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625995 2.709393 0.057674 2 6 0 -1.384260 1.555905 0.122879 3 6 0 -0.841660 0.370439 0.584676 4 6 0 0.643266 -0.092107 -0.856125 5 6 0 0.555704 0.951618 -1.759436 6 6 0 0.860466 2.246369 -1.384616 7 1 0 -1.051089 3.602039 -0.361899 8 1 0 -2.253125 1.492959 -0.509898 9 1 0 -0.082319 0.816765 -2.616196 10 1 0 1.647886 2.404453 -0.670745 11 1 0 0.725826 3.048540 -2.086012 12 1 0 0.116764 2.881389 0.814878 13 1 0 -1.430921 -0.527209 0.559835 14 1 0 -0.118971 0.409212 1.379126 15 1 0 1.425050 -0.071741 -0.119013 16 1 0 0.334162 -1.077022 -1.152797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381937 0.000000 3 C 2.407270 1.383113 0.000000 4 C 3.208497 2.790207 2.120109 0.000000 5 C 2.790712 2.769789 2.790207 1.383113 0.000000 6 C 2.122300 2.790712 3.208497 2.407270 1.381937 7 H 1.074041 2.129008 3.373885 4.094119 3.399944 8 H 2.109360 1.076706 2.109591 3.319848 3.121524 9 H 3.320723 3.121524 3.319848 2.109591 1.076706 10 H 2.407097 3.247119 3.451251 2.697488 2.118689 11 H 2.556918 3.399944 4.094119 3.373885 2.129008 12 H 1.074538 2.118689 2.697488 3.451251 3.247119 13 H 3.372782 2.128960 1.074065 2.548825 3.393026 14 H 2.700767 2.119909 1.074679 2.414265 3.255759 15 H 3.460161 3.255759 2.414265 1.074679 2.119909 16 H 4.089508 3.393026 2.548825 1.074065 2.128960 6 7 8 9 10 6 C 0.000000 7 H 2.556918 0.000000 8 H 3.320723 2.432080 0.000000 9 H 2.109360 3.711889 3.099375 0.000000 10 H 1.074538 2.968849 4.009311 3.049450 0.000000 11 H 1.074041 2.536997 3.711889 2.432080 1.807767 12 H 2.407097 1.807767 3.049450 4.009311 2.186065 13 H 4.089508 4.247888 2.429285 3.702994 4.425836 14 H 3.460161 3.754218 3.049185 4.016223 3.362253 15 H 2.700767 4.436994 4.016223 3.049185 2.546685 16 H 3.372782 4.943485 3.702994 2.429285 3.752188 11 12 13 14 15 11 H 0.000000 12 H 2.968849 0.000000 13 H 4.943485 3.752188 0.000000 14 H 4.436994 2.546685 1.808130 0.000000 15 H 3.754218 3.362253 2.970666 2.204482 0.000000 16 H 4.247888 4.425836 2.520103 2.970666 1.808130 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374613 1.157862 1.061150 2 6 0 -0.374613 -0.185619 1.384894 3 6 0 0.696696 -0.997885 1.060055 4 6 0 0.696696 -0.997885 -1.060055 5 6 0 -0.374613 -0.185619 -1.384894 6 6 0 -0.374613 1.157862 -1.061150 7 1 0 -1.243165 1.754676 1.268499 8 1 0 -1.327216 -0.659631 1.549688 9 1 0 -1.327216 -0.659631 -1.549688 10 1 0 0.555099 1.695682 -1.093032 11 1 0 -1.243165 1.754676 -1.268499 12 1 0 0.555099 1.695682 1.093032 13 1 0 0.642425 -2.051770 1.260051 14 1 0 1.688040 -0.585100 1.102241 15 1 0 1.688040 -0.585100 -1.102241 16 1 0 0.642425 -2.051770 -1.260051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5449110 3.7969527 2.4016816 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3377848902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973521 0.000000 0.000000 -0.228596 Ang= -26.43 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602703516 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001945337 0.000740575 0.001018567 2 6 0.001278983 0.000051156 0.000543083 3 6 -0.001202819 -0.000358239 0.000070761 4 6 -0.000064826 -0.000712717 -0.001033416 5 6 0.000556775 0.000276120 0.001243830 6 6 0.001159252 -0.000226486 -0.001993766 7 1 -0.000009731 -0.000035228 -0.000164938 8 1 0.000096905 0.000197454 0.000477966 9 1 0.000517182 0.000066540 0.000070177 10 1 -0.000033158 -0.000010355 -0.000132011 11 1 -0.000167966 0.000014061 -0.000011405 12 1 -0.000129460 0.000019643 -0.000038570 13 1 -0.000219395 0.000094465 0.000360407 14 1 0.000181187 -0.000102516 -0.000375545 15 1 -0.000385417 0.000073978 0.000174222 16 1 0.000367825 -0.000088450 -0.000209363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001993766 RMS 0.000631765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001835459 RMS 0.000394026 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20892 0.00602 0.01242 0.01419 0.02077 Eigenvalues --- 0.03065 0.04190 0.05047 0.05339 0.06140 Eigenvalues --- 0.06249 0.06486 0.06681 0.06804 0.07130 Eigenvalues --- 0.07894 0.08173 0.08276 0.08285 0.08672 Eigenvalues --- 0.09771 0.10089 0.14849 0.14877 0.15980 Eigenvalues --- 0.16282 0.19236 0.28877 0.36030 0.36030 Eigenvalues --- 0.36031 0.36058 0.36063 0.36063 0.36064 Eigenvalues --- 0.36171 0.36367 0.37877 0.39312 0.40528 Eigenvalues --- 0.41539 0.471121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.61939 -0.52254 0.18216 0.18216 -0.17586 R10 D20 D36 D3 D39 1 -0.17586 0.13587 -0.13587 0.12779 -0.12779 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06464 0.18216 -0.00099 -0.20892 2 R2 -0.57904 -0.52254 0.00000 0.00602 3 R3 0.00416 -0.00210 -0.00082 0.01242 4 R4 0.00346 -0.00421 0.00000 0.01419 5 R5 -0.06460 -0.17586 0.00000 0.02077 6 R6 0.00000 0.01973 -0.00045 0.03065 7 R7 0.57941 0.61939 0.00000 0.04190 8 R8 -0.00416 -0.00368 -0.00027 0.05047 9 R9 -0.00345 -0.00253 0.00000 0.05339 10 R10 -0.06460 -0.17586 0.00014 0.06140 11 R11 -0.00345 -0.00253 0.00000 0.06249 12 R12 -0.00416 -0.00368 0.00000 0.06486 13 R13 0.06464 0.18216 0.00000 0.06681 14 R14 0.00000 0.01973 -0.00012 0.06804 15 R15 0.00346 -0.00421 0.00003 0.07130 16 R16 0.00416 -0.00210 0.00000 0.07894 17 A1 0.10790 0.08340 0.00017 0.08173 18 A2 -0.04661 -0.02283 0.00000 0.08276 19 A3 -0.02112 -0.02392 0.00022 0.08285 20 A4 0.04579 -0.00964 0.00000 0.08672 21 A5 0.00969 0.01917 -0.00033 0.09771 22 A6 -0.01879 -0.00273 0.00010 0.10089 23 A7 0.00008 -0.03101 0.00000 0.14849 24 A8 -0.00990 0.02064 0.00000 0.14877 25 A9 0.00987 0.01572 0.00000 0.15980 26 A10 -0.10824 -0.10834 0.00028 0.16282 27 A11 0.04616 0.04667 0.00000 0.19236 28 A12 0.02186 0.02668 0.00279 0.28877 29 A13 -0.04606 -0.04501 0.00000 0.36030 30 A14 -0.00928 -0.00645 0.00000 0.36030 31 A15 0.01906 0.01163 0.00002 0.36031 32 A16 -0.10824 -0.10834 0.00004 0.36058 33 A17 -0.00928 -0.00645 0.00000 0.36063 34 A18 -0.04606 -0.04501 0.00000 0.36063 35 A19 0.02186 0.02668 0.00002 0.36064 36 A20 0.04616 0.04667 -0.00025 0.36171 37 A21 0.01906 0.01163 0.00000 0.36367 38 A22 0.00008 -0.03101 -0.00136 0.37877 39 A23 0.00987 0.01572 0.00000 0.39312 40 A24 -0.00990 0.02064 0.00065 0.40528 41 A25 0.10790 0.08340 0.00000 0.41539 42 A26 0.00969 0.01917 -0.00116 0.47112 43 A27 0.04579 -0.00964 0.000001000.00000 44 A28 -0.02112 -0.02392 0.000001000.00000 45 A29 -0.04661 -0.02283 0.000001000.00000 46 A30 -0.01879 -0.00273 0.000001000.00000 47 D1 0.05553 0.09189 0.000001000.00000 48 D2 0.05325 0.07275 0.000001000.00000 49 D3 0.16643 0.12779 0.000001000.00000 50 D4 0.16415 0.10864 0.000001000.00000 51 D5 -0.01308 0.02754 0.000001000.00000 52 D6 -0.01536 0.00840 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00043 0.00480 0.000001000.00000 55 D9 0.01168 0.00437 0.000001000.00000 56 D10 -0.01168 -0.00437 0.000001000.00000 57 D11 -0.01126 0.00043 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00043 -0.00480 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01126 -0.00043 0.000001000.00000 62 D16 0.05492 0.00607 0.000001000.00000 63 D17 0.16601 0.11568 0.000001000.00000 64 D18 -0.01347 -0.05736 0.000001000.00000 65 D19 0.05295 0.02626 0.000001000.00000 66 D20 0.16404 0.13587 0.000001000.00000 67 D21 -0.01544 -0.03716 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00011 0.00576 0.000001000.00000 70 D24 0.01115 0.01019 0.000001000.00000 71 D25 -0.01115 -0.01019 0.000001000.00000 72 D26 -0.01126 -0.00442 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00011 -0.00576 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01126 0.00442 0.000001000.00000 77 D31 -0.05492 -0.00607 0.000001000.00000 78 D32 -0.05295 -0.02626 0.000001000.00000 79 D33 0.01347 0.05736 0.000001000.00000 80 D34 0.01544 0.03716 0.000001000.00000 81 D35 -0.16601 -0.11568 0.000001000.00000 82 D36 -0.16404 -0.13587 0.000001000.00000 83 D37 -0.05553 -0.09189 0.000001000.00000 84 D38 0.01308 -0.02754 0.000001000.00000 85 D39 -0.16643 -0.12779 0.000001000.00000 86 D40 -0.05325 -0.07275 0.000001000.00000 87 D41 0.01536 -0.00840 0.000001000.00000 88 D42 -0.16415 -0.10864 0.000001000.00000 RFO step: Lambda0=4.651004649D-06 Lambda=-1.00172200D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00967261 RMS(Int)= 0.00006437 Iteration 2 RMS(Cart)= 0.00006361 RMS(Int)= 0.00002226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002226 ClnCor: largest displacement from symmetrization is 3.77D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00015 0.00000 0.00371 0.00371 2.61519 R2 4.01057 0.00184 0.00000 -0.01320 -0.01321 3.99735 R3 2.02964 0.00004 0.00000 0.00051 0.00051 2.03016 R4 2.03058 -0.00011 0.00000 -0.00022 -0.00022 2.03036 R5 2.61370 0.00007 0.00000 -0.00024 -0.00024 2.61347 R6 2.03468 -0.00037 0.00000 -0.00042 -0.00042 2.03426 R7 4.00643 0.00095 0.00000 0.00652 0.00654 4.01296 R8 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R9 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03030 R10 2.61370 0.00007 0.00000 -0.00024 -0.00024 2.61347 R11 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03030 R12 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R13 2.61148 -0.00015 0.00000 0.00371 0.00371 2.61519 R14 2.03468 -0.00037 0.00000 -0.00042 -0.00042 2.03426 R15 2.03058 -0.00011 0.00000 -0.00022 -0.00022 2.03036 R16 2.02964 0.00004 0.00000 0.00051 0.00051 2.03016 A1 1.80726 -0.00024 0.00000 0.00502 0.00496 1.81222 A2 2.08861 0.00000 0.00000 -0.00412 -0.00413 2.08448 A3 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A4 1.76507 0.00030 0.00000 0.00364 0.00369 1.76876 A5 1.60047 -0.00016 0.00000 0.00493 0.00493 1.60540 A6 1.99966 0.00001 0.00000 -0.00270 -0.00274 1.99692 A7 2.11287 0.00139 0.00000 0.00996 0.00993 2.12279 A8 2.05313 -0.00068 0.00000 -0.00510 -0.00509 2.04804 A9 2.05182 -0.00066 0.00000 -0.00370 -0.00370 2.04813 A10 1.80787 -0.00008 0.00000 0.00150 0.00144 1.80931 A11 2.08676 -0.00009 0.00000 -0.00098 -0.00099 2.08577 A12 2.07112 0.00011 0.00000 0.00238 0.00238 2.07350 A13 1.75809 0.00051 0.00000 0.00826 0.00828 1.76637 A14 1.61006 -0.00044 0.00000 -0.00921 -0.00918 1.60089 A15 2.00004 -0.00001 0.00000 -0.00193 -0.00191 1.99813 A16 1.80787 -0.00008 0.00000 0.00150 0.00144 1.80931 A17 1.61006 -0.00044 0.00000 -0.00921 -0.00918 1.60089 A18 1.75809 0.00051 0.00000 0.00826 0.00828 1.76637 A19 2.07112 0.00011 0.00000 0.00238 0.00238 2.07350 A20 2.08676 -0.00009 0.00000 -0.00098 -0.00099 2.08577 A21 2.00004 -0.00001 0.00000 -0.00193 -0.00191 1.99813 A22 2.11287 0.00139 0.00000 0.00996 0.00993 2.12279 A23 2.05182 -0.00066 0.00000 -0.00370 -0.00370 2.04813 A24 2.05313 -0.00068 0.00000 -0.00510 -0.00509 2.04804 A25 1.80726 -0.00024 0.00000 0.00502 0.00496 1.81222 A26 1.60047 -0.00016 0.00000 0.00493 0.00493 1.60540 A27 1.76507 0.00030 0.00000 0.00364 0.00369 1.76876 A28 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A29 2.08861 0.00000 0.00000 -0.00412 -0.00413 2.08448 A30 1.99966 0.00001 0.00000 -0.00270 -0.00274 1.99692 D1 1.12947 -0.00048 0.00000 -0.01135 -0.01138 1.11809 D2 -1.62236 -0.00046 0.00000 -0.01370 -0.01372 -1.63608 D3 3.07478 -0.00027 0.00000 -0.00525 -0.00529 3.06949 D4 0.32295 -0.00025 0.00000 -0.00760 -0.00762 0.31533 D5 -0.60861 -0.00016 0.00000 -0.02013 -0.02013 -0.62874 D6 2.92275 -0.00014 0.00000 -0.02248 -0.02247 2.90029 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09524 0.00005 0.00000 -0.00213 -0.00213 -2.09738 D9 2.17284 0.00004 0.00000 -0.00096 -0.00096 2.17188 D10 -2.17284 -0.00004 0.00000 0.00096 0.00096 -2.17188 D11 2.01511 0.00002 0.00000 -0.00117 -0.00117 2.01393 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09524 -0.00005 0.00000 0.00213 0.00213 2.09738 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01511 -0.00002 0.00000 0.00117 0.00117 -2.01393 D16 -1.12978 0.00040 0.00000 0.01315 0.01316 -1.11663 D17 -3.06593 -0.00013 0.00000 0.00229 0.00231 -3.06363 D18 0.62010 -0.00014 0.00000 0.00391 0.00391 0.62400 D19 1.62233 0.00037 0.00000 0.01520 0.01519 1.63752 D20 -0.31383 -0.00016 0.00000 0.00434 0.00434 -0.30948 D21 -2.91098 -0.00017 0.00000 0.00596 0.00595 -2.90504 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09831 -0.00004 0.00000 -0.00002 -0.00001 2.09830 D24 -2.16807 -0.00008 0.00000 -0.00299 -0.00301 -2.17108 D25 2.16807 0.00008 0.00000 0.00299 0.00301 2.17108 D26 -2.01680 0.00005 0.00000 0.00298 0.00300 -2.01380 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09831 0.00004 0.00000 0.00002 0.00001 -2.09830 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01680 -0.00005 0.00000 -0.00298 -0.00300 2.01380 D31 1.12978 -0.00040 0.00000 -0.01315 -0.01316 1.11663 D32 -1.62233 -0.00037 0.00000 -0.01520 -0.01519 -1.63752 D33 -0.62010 0.00014 0.00000 -0.00391 -0.00391 -0.62400 D34 2.91098 0.00017 0.00000 -0.00596 -0.00595 2.90504 D35 3.06593 0.00013 0.00000 -0.00229 -0.00231 3.06363 D36 0.31383 0.00016 0.00000 -0.00434 -0.00434 0.30948 D37 -1.12947 0.00048 0.00000 0.01135 0.01138 -1.11809 D38 0.60861 0.00016 0.00000 0.02013 0.02013 0.62874 D39 -3.07478 0.00027 0.00000 0.00525 0.00529 -3.06949 D40 1.62236 0.00046 0.00000 0.01370 0.01372 1.63608 D41 -2.92275 0.00014 0.00000 0.02248 0.02247 -2.90029 D42 -0.32295 0.00025 0.00000 0.00760 0.00762 -0.31533 Item Value Threshold Converged? Maximum Force 0.001835 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.037264 0.001800 NO RMS Displacement 0.009673 0.001200 NO Predicted change in Energy=-4.808292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623361 2.712442 0.054267 2 6 0 -1.381323 1.557107 0.130869 3 6 0 -0.844542 0.366398 0.585547 4 6 0 0.642807 -0.096902 -0.857604 5 6 0 0.563733 0.951234 -1.756388 6 6 0 0.858204 2.250943 -1.383272 7 1 0 -1.056456 3.601020 -0.366453 8 1 0 -2.258102 1.498806 -0.490962 9 1 0 -0.062600 0.814920 -2.621224 10 1 0 1.649520 2.417026 -0.675733 11 1 0 0.721079 3.047328 -2.091167 12 1 0 0.115889 2.894743 0.812325 13 1 0 -1.442183 -0.526063 0.563323 14 1 0 -0.116064 0.394932 1.374737 15 1 0 1.416563 -0.082472 -0.112346 16 1 0 0.337620 -1.080461 -1.163591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383898 0.000000 3 C 2.415595 1.382987 0.000000 4 C 3.213581 2.794625 2.123568 0.000000 5 C 2.790970 2.777060 2.794625 1.382987 0.000000 6 C 2.115309 2.790970 3.213581 2.415595 1.383898 7 H 1.074313 2.128484 3.378459 4.099189 3.402690 8 H 2.107740 1.076483 2.106982 3.331064 3.140683 9 H 3.327656 3.140683 3.331064 2.106982 1.076483 10 H 2.405443 3.252088 3.466446 2.714108 2.120212 11 H 2.553929 3.402690 4.099189 3.378459 2.128484 12 H 1.074419 2.120212 2.714108 3.466446 3.252088 13 H 3.378982 2.128454 1.074316 2.559373 3.403991 14 H 2.715114 2.121023 1.074391 2.408554 3.252005 15 H 3.464187 3.252005 2.408554 1.074391 2.121023 16 H 4.097898 3.403991 2.559373 1.074316 2.128454 6 7 8 9 10 6 C 0.000000 7 H 2.553929 0.000000 8 H 3.327656 2.424615 0.000000 9 H 2.107740 3.719422 3.134637 0.000000 10 H 1.074419 2.969815 4.018306 3.046808 0.000000 11 H 1.074313 2.537882 3.719422 2.424615 1.806305 12 H 2.405443 1.806305 3.046808 4.018306 2.189647 13 H 4.097898 4.248067 2.424321 3.720594 4.444733 14 H 3.464187 3.767636 3.047573 4.018327 3.377955 15 H 2.715114 4.443929 4.018327 3.047573 2.572774 16 H 3.378982 4.949256 3.720594 2.424321 3.767161 11 12 13 14 15 11 H 0.000000 12 H 2.969815 0.000000 13 H 4.949256 3.767161 0.000000 14 H 4.443929 2.572774 1.806991 0.000000 15 H 3.767636 3.377955 2.970812 2.188213 0.000000 16 H 4.248067 4.444733 2.541119 2.970812 1.806991 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689038 1.007760 1.057654 2 6 0 -0.369865 0.180464 1.388530 3 6 0 -0.369865 -1.163370 1.061784 4 6 0 -0.369865 -1.163370 -1.061784 5 6 0 -0.369865 0.180464 -1.388530 6 6 0 0.689038 1.007760 -1.057654 7 1 0 0.623629 2.059058 1.268941 8 1 0 -1.323896 0.645948 1.567318 9 1 0 -1.323896 0.645948 -1.567318 10 1 0 1.685819 0.608481 -1.094823 11 1 0 0.623629 2.059058 -1.268941 12 1 0 1.685819 0.608481 1.094823 13 1 0 -1.239461 -1.758660 1.270559 14 1 0 0.558061 -1.703948 1.094106 15 1 0 0.558061 -1.703948 -1.094106 16 1 0 -1.239461 -1.758660 -1.270559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5291980 3.7952803 2.3913542 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1168160783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897251 0.000000 0.000000 0.441521 Ang= 52.40 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602734820 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539812 -0.000024005 0.000877310 2 6 0.000477393 -0.001329876 -0.000079573 3 6 -0.002150189 0.001889266 0.001318659 4 6 0.001792120 0.000661261 -0.002506500 5 6 -0.000473168 -0.001033782 0.000842741 6 6 0.000817646 -0.000446845 -0.000439809 7 1 -0.000030643 -0.000150948 -0.000051177 8 1 0.000050893 -0.000035615 -0.000056565 9 1 -0.000063772 0.000000103 0.000054693 10 1 -0.000110761 -0.000027473 0.000291457 11 1 -0.000095429 -0.000130768 0.000011684 12 1 0.000266971 -0.000145135 -0.000075050 13 1 0.000023531 0.000165212 -0.000110794 14 1 0.000330605 0.000120535 -0.000298253 15 1 -0.000240849 0.000298540 0.000256221 16 1 -0.000054537 0.000189530 -0.000035046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002506500 RMS 0.000746666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001857294 RMS 0.000373805 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20972 0.00602 0.01412 0.01569 0.02072 Eigenvalues --- 0.03355 0.04164 0.04942 0.05337 0.06081 Eigenvalues --- 0.06255 0.06489 0.06703 0.06728 0.07118 Eigenvalues --- 0.07875 0.08054 0.08218 0.08292 0.08700 Eigenvalues --- 0.09687 0.10186 0.14887 0.14912 0.16021 Eigenvalues --- 0.16230 0.19324 0.27547 0.36030 0.36030 Eigenvalues --- 0.36031 0.36062 0.36063 0.36063 0.36066 Eigenvalues --- 0.36171 0.36367 0.37751 0.39316 0.40462 Eigenvalues --- 0.41582 0.465431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.62435 -0.53203 0.18385 0.18385 -0.17925 R5 D20 D36 D3 D39 1 -0.17925 0.14021 -0.14021 0.12245 -0.12245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.18385 0.00147 -0.20972 2 R2 -0.57878 -0.53203 0.00000 0.00602 3 R3 0.00418 -0.00158 0.00000 0.01412 4 R4 0.00348 -0.00397 0.00013 0.01569 5 R5 -0.06440 -0.17925 0.00000 0.02072 6 R6 0.00000 0.01884 0.00009 0.03355 7 R7 0.58086 0.62435 0.00000 0.04164 8 R8 -0.00414 -0.00338 -0.00080 0.04942 9 R9 -0.00344 -0.00297 0.00000 0.05337 10 R10 -0.06440 -0.17925 0.00008 0.06081 11 R11 -0.00344 -0.00297 0.00000 0.06255 12 R12 -0.00414 -0.00338 0.00000 0.06489 13 R13 0.06460 0.18385 0.00000 0.06703 14 R14 0.00000 0.01884 -0.00007 0.06728 15 R15 0.00348 -0.00397 0.00006 0.07118 16 R16 0.00418 -0.00158 0.00000 0.07875 17 A1 0.10741 0.09080 0.00008 0.08054 18 A2 -0.04748 -0.02831 -0.00009 0.08218 19 A3 -0.02213 -0.02683 0.00000 0.08292 20 A4 0.04673 -0.00126 0.00000 0.08700 21 A5 0.00962 0.02628 0.00009 0.09687 22 A6 -0.01941 -0.00792 0.00046 0.10186 23 A7 0.00013 -0.02158 0.00012 0.14887 24 A8 -0.00955 0.01653 0.00000 0.14912 25 A9 0.00968 0.01186 0.00000 0.16021 26 A10 -0.10885 -0.10290 0.00144 0.16230 27 A11 0.04694 0.04265 0.00000 0.19324 28 A12 0.02135 0.02647 -0.00029 0.27547 29 A13 -0.04644 -0.03306 0.00000 0.36030 30 A14 -0.00811 -0.00760 0.00000 0.36030 31 A15 0.01892 0.00745 0.00012 0.36031 32 A16 -0.10885 -0.10290 -0.00013 0.36062 33 A17 -0.00811 -0.00760 0.00000 0.36063 34 A18 -0.04644 -0.03306 0.00000 0.36063 35 A19 0.02135 0.02647 -0.00017 0.36066 36 A20 0.04694 0.04265 0.00012 0.36171 37 A21 0.01892 0.00745 0.00000 0.36367 38 A22 0.00013 -0.02158 0.00042 0.37751 39 A23 0.00968 0.01186 0.00000 0.39316 40 A24 -0.00955 0.01653 0.00092 0.40462 41 A25 0.10741 0.09080 0.00000 0.41582 42 A26 0.00962 0.02628 -0.00244 0.46543 43 A27 0.04673 -0.00126 0.000001000.00000 44 A28 -0.02213 -0.02683 0.000001000.00000 45 A29 -0.04748 -0.02831 0.000001000.00000 46 A30 -0.01941 -0.00792 0.000001000.00000 47 D1 0.05576 0.07380 0.000001000.00000 48 D2 0.05298 0.05114 0.000001000.00000 49 D3 0.16666 0.12245 0.000001000.00000 50 D4 0.16388 0.09979 0.000001000.00000 51 D5 -0.01232 -0.00255 0.000001000.00000 52 D6 -0.01510 -0.02522 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00054 0.00341 0.000001000.00000 55 D9 0.01197 0.00546 0.000001000.00000 56 D10 -0.01197 -0.00546 0.000001000.00000 57 D11 -0.01143 -0.00205 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00054 -0.00341 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01143 0.00205 0.000001000.00000 62 D16 0.05283 0.02352 0.000001000.00000 63 D17 0.16466 0.11656 0.000001000.00000 64 D18 -0.01482 -0.03820 0.000001000.00000 65 D19 0.05155 0.04716 0.000001000.00000 66 D20 0.16338 0.14021 0.000001000.00000 67 D21 -0.01610 -0.01456 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00065 0.00720 0.000001000.00000 70 D24 0.01229 0.00887 0.000001000.00000 71 D25 -0.01229 -0.00887 0.000001000.00000 72 D26 -0.01163 -0.00166 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00065 -0.00720 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01163 0.00166 0.000001000.00000 77 D31 -0.05283 -0.02352 0.000001000.00000 78 D32 -0.05155 -0.04716 0.000001000.00000 79 D33 0.01482 0.03820 0.000001000.00000 80 D34 0.01610 0.01456 0.000001000.00000 81 D35 -0.16466 -0.11656 0.000001000.00000 82 D36 -0.16338 -0.14021 0.000001000.00000 83 D37 -0.05576 -0.07380 0.000001000.00000 84 D38 0.01232 0.00255 0.000001000.00000 85 D39 -0.16666 -0.12245 0.000001000.00000 86 D40 -0.05298 -0.05114 0.000001000.00000 87 D41 0.01510 0.02522 0.000001000.00000 88 D42 -0.16388 -0.09979 0.000001000.00000 RFO step: Lambda0=1.035302437D-05 Lambda=-4.53712557D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283532 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 ClnCor: largest displacement from symmetrization is 1.95D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61519 -0.00036 0.00000 -0.00255 -0.00255 2.61264 R2 3.99735 0.00049 0.00000 0.01246 0.01246 4.00982 R3 2.03016 -0.00009 0.00000 -0.00028 -0.00028 2.02987 R4 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R5 2.61347 -0.00186 0.00000 -0.00147 -0.00147 2.61200 R6 2.03426 -0.00001 0.00000 0.00025 0.00025 2.03451 R7 4.01296 0.00175 0.00000 0.00275 0.00276 4.01572 R8 2.03016 -0.00015 0.00000 -0.00040 -0.00040 2.02977 R9 2.03030 0.00001 0.00000 0.00007 0.00007 2.03038 R10 2.61347 -0.00186 0.00000 -0.00147 -0.00147 2.61200 R11 2.03030 0.00001 0.00000 0.00007 0.00007 2.03038 R12 2.03016 -0.00015 0.00000 -0.00040 -0.00040 2.02977 R13 2.61519 -0.00036 0.00000 -0.00255 -0.00255 2.61264 R14 2.03426 -0.00001 0.00000 0.00025 0.00025 2.03451 R15 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R16 2.03016 -0.00009 0.00000 -0.00028 -0.00028 2.02987 A1 1.81222 0.00018 0.00000 -0.00141 -0.00141 1.81081 A2 2.08448 -0.00007 0.00000 -0.00008 -0.00009 2.08439 A3 2.07081 0.00003 0.00000 0.00144 0.00144 2.07226 A4 1.76876 -0.00011 0.00000 -0.00289 -0.00289 1.76587 A5 1.60540 -0.00018 0.00000 -0.00044 -0.00044 1.60496 A6 1.99692 0.00010 0.00000 0.00127 0.00127 1.99819 A7 2.12279 -0.00057 0.00000 -0.00389 -0.00389 2.11890 A8 2.04804 0.00030 0.00000 0.00192 0.00192 2.04996 A9 2.04813 0.00027 0.00000 0.00212 0.00212 2.05025 A10 1.80931 0.00007 0.00000 0.00040 0.00040 1.80971 A11 2.08577 -0.00003 0.00000 0.00009 0.00009 2.08585 A12 2.07350 0.00000 0.00000 -0.00041 -0.00041 2.07309 A13 1.76637 -0.00003 0.00000 -0.00107 -0.00107 1.76530 A14 1.60089 -0.00025 0.00000 -0.00128 -0.00128 1.59961 A15 1.99813 0.00014 0.00000 0.00134 0.00134 1.99947 A16 1.80931 0.00007 0.00000 0.00040 0.00040 1.80971 A17 1.60089 -0.00025 0.00000 -0.00128 -0.00128 1.59961 A18 1.76637 -0.00003 0.00000 -0.00107 -0.00107 1.76530 A19 2.07350 0.00000 0.00000 -0.00041 -0.00041 2.07309 A20 2.08577 -0.00003 0.00000 0.00009 0.00009 2.08585 A21 1.99813 0.00014 0.00000 0.00134 0.00134 1.99947 A22 2.12279 -0.00057 0.00000 -0.00389 -0.00389 2.11890 A23 2.04813 0.00027 0.00000 0.00212 0.00212 2.05025 A24 2.04804 0.00030 0.00000 0.00192 0.00192 2.04996 A25 1.81222 0.00018 0.00000 -0.00141 -0.00141 1.81081 A26 1.60540 -0.00018 0.00000 -0.00044 -0.00044 1.60496 A27 1.76876 -0.00011 0.00000 -0.00289 -0.00289 1.76587 A28 2.07081 0.00003 0.00000 0.00144 0.00144 2.07226 A29 2.08448 -0.00007 0.00000 -0.00008 -0.00009 2.08439 A30 1.99692 0.00010 0.00000 0.00127 0.00127 1.99819 D1 1.11809 0.00010 0.00000 0.00284 0.00283 1.12092 D2 -1.63608 0.00002 0.00000 0.00187 0.00187 -1.63421 D3 3.06949 0.00005 0.00000 -0.00181 -0.00181 3.06768 D4 0.31533 -0.00002 0.00000 -0.00277 -0.00278 0.31255 D5 -0.62874 0.00019 0.00000 0.00371 0.00371 -0.62503 D6 2.90029 0.00012 0.00000 0.00274 0.00274 2.90303 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09738 -0.00001 0.00000 -0.00112 -0.00112 -2.09849 D9 2.17188 -0.00006 0.00000 -0.00193 -0.00193 2.16995 D10 -2.17188 0.00006 0.00000 0.00193 0.00193 -2.16995 D11 2.01393 0.00005 0.00000 0.00082 0.00082 2.01475 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09738 0.00001 0.00000 0.00112 0.00112 2.09849 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01393 -0.00005 0.00000 -0.00082 -0.00082 -2.01475 D16 -1.11663 -0.00004 0.00000 -0.00374 -0.00374 -1.12036 D17 -3.06363 -0.00003 0.00000 -0.00272 -0.00272 -3.06635 D18 0.62400 -0.00029 0.00000 -0.00516 -0.00516 0.61885 D19 1.63752 0.00004 0.00000 -0.00282 -0.00282 1.63470 D20 -0.30948 0.00005 0.00000 -0.00180 -0.00180 -0.31129 D21 -2.90504 -0.00021 0.00000 -0.00424 -0.00424 -2.90927 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09830 -0.00006 0.00000 -0.00074 -0.00074 2.09756 D24 -2.17108 0.00002 0.00000 0.00020 0.00020 -2.17088 D25 2.17108 -0.00002 0.00000 -0.00020 -0.00020 2.17088 D26 -2.01380 -0.00008 0.00000 -0.00094 -0.00094 -2.01474 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09830 0.00006 0.00000 0.00074 0.00074 -2.09756 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01380 0.00008 0.00000 0.00094 0.00094 2.01474 D31 1.11663 0.00004 0.00000 0.00374 0.00374 1.12036 D32 -1.63752 -0.00004 0.00000 0.00282 0.00282 -1.63470 D33 -0.62400 0.00029 0.00000 0.00516 0.00516 -0.61885 D34 2.90504 0.00021 0.00000 0.00424 0.00424 2.90927 D35 3.06363 0.00003 0.00000 0.00272 0.00272 3.06635 D36 0.30948 -0.00005 0.00000 0.00180 0.00180 0.31129 D37 -1.11809 -0.00010 0.00000 -0.00284 -0.00283 -1.12092 D38 0.62874 -0.00019 0.00000 -0.00371 -0.00371 0.62503 D39 -3.06949 -0.00005 0.00000 0.00181 0.00181 -3.06768 D40 1.63608 -0.00002 0.00000 -0.00187 -0.00187 1.63421 D41 -2.90029 -0.00012 0.00000 -0.00274 -0.00274 -2.90303 D42 -0.31533 0.00002 0.00000 0.00277 0.00278 -0.31255 Item Value Threshold Converged? Maximum Force 0.001857 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.009720 0.001800 NO RMS Displacement 0.002838 0.001200 NO Predicted change in Energy=-1.752050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625385 2.710827 0.057552 2 6 0 -1.383691 1.557070 0.130027 3 6 0 -0.844895 0.368510 0.585579 4 6 0 0.643476 -0.095109 -0.858564 5 6 0 0.562875 0.950726 -1.758695 6 6 0 0.860799 2.247889 -1.384469 7 1 0 -1.055856 3.599603 -0.365053 8 1 0 -2.259374 1.498647 -0.493566 9 1 0 -0.065151 0.815159 -2.622586 10 1 0 1.651834 2.412376 -0.676017 11 1 0 0.721990 3.045815 -2.090069 12 1 0 0.114241 2.891327 0.815885 13 1 0 -1.440536 -0.525051 0.564045 14 1 0 -0.114961 0.399796 1.373370 15 1 0 1.416769 -0.077329 -0.112843 16 1 0 0.338648 -1.079256 -1.162269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382547 0.000000 3 C 2.411109 1.382210 0.000000 4 C 3.212872 2.795784 2.125026 0.000000 5 C 2.794399 2.779216 2.795784 1.382210 0.000000 6 C 2.121904 2.794399 3.212872 2.411109 1.382547 7 H 1.074162 2.127093 3.374636 4.096606 3.402805 8 H 2.107850 1.076616 2.107727 3.331639 3.140996 9 H 3.330248 3.140996 3.331639 2.107727 1.076616 10 H 2.411000 3.255099 3.464486 2.708798 2.120011 11 H 2.557324 3.402805 4.096606 3.374636 2.127093 12 H 1.074568 2.120011 2.708798 3.464486 3.255099 13 H 3.375190 2.127635 1.074106 2.559643 3.403923 14 H 2.707909 2.120108 1.074429 2.408669 3.251587 15 H 3.460236 3.251587 2.408669 1.074429 2.120108 16 H 4.096590 3.403923 2.559643 1.074106 2.127635 6 7 8 9 10 6 C 0.000000 7 H 2.557324 0.000000 8 H 3.330248 2.424663 0.000000 9 H 2.107850 3.719017 3.132810 0.000000 10 H 1.074568 2.972842 4.020664 3.047666 0.000000 11 H 1.074162 2.538326 3.719017 2.424663 1.807041 12 H 2.411000 1.807041 3.047666 4.020664 2.195303 13 H 4.096590 4.245465 2.425776 3.720547 4.441732 14 H 3.460236 3.761138 3.048185 4.017795 3.372244 15 H 2.707909 4.438165 4.017795 3.048185 2.563406 16 H 3.375190 4.946910 3.720547 2.425776 3.761966 11 12 13 14 15 11 H 0.000000 12 H 2.972842 0.000000 13 H 4.946910 3.761966 0.000000 14 H 4.438165 2.563406 1.807622 0.000000 15 H 3.761138 3.372244 2.970324 2.186933 0.000000 16 H 4.245465 4.441732 2.540236 2.970324 1.807622 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691145 1.003675 1.060952 2 6 0 -0.371179 0.182159 1.389608 3 6 0 -0.371179 -1.160790 1.062513 4 6 0 -0.371179 -1.160790 -1.062513 5 6 0 -0.371179 0.182159 -1.389608 6 6 0 0.691145 1.003675 -1.060952 7 1 0 0.628893 2.055624 1.269163 8 1 0 -1.324454 0.650252 1.566405 9 1 0 -1.324454 0.650252 -1.566405 10 1 0 1.686536 0.600505 -1.097652 11 1 0 0.628893 2.055624 -1.269163 12 1 0 1.686536 0.600505 1.097652 13 1 0 -1.240911 -1.755912 1.270118 14 1 0 0.557212 -1.700725 1.093467 15 1 0 0.557212 -1.700725 -1.093467 16 1 0 -1.240911 -1.755912 -1.270118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398467 3.7853803 2.3919311 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1412957453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001153 Ang= 0.13 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602755082 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000687353 0.000958520 0.000581996 2 6 0.000711522 -0.000906609 -0.000357384 3 6 -0.001625211 0.000430386 0.001089085 4 6 0.001137628 -0.000430222 -0.001591654 5 6 -0.000603860 -0.000496876 0.000918909 6 6 0.000834003 0.000484626 -0.000894153 7 1 0.000047660 0.000059123 0.000013167 8 1 0.000143575 -0.000022802 0.000121769 9 1 0.000111662 -0.000012861 0.000152734 10 1 -0.000334630 -0.000044703 0.000272599 11 1 0.000031503 0.000064156 0.000028843 12 1 0.000239528 -0.000223549 -0.000284497 13 1 0.000026048 -0.000034443 0.000024244 14 1 0.000108488 0.000062003 -0.000183414 15 1 -0.000153607 0.000143644 0.000070893 16 1 0.000013045 -0.000030392 0.000036860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625211 RMS 0.000558286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157214 RMS 0.000214165 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19012 0.00360 0.00601 0.01414 0.02073 Eigenvalues --- 0.02279 0.03804 0.04172 0.05335 0.06258 Eigenvalues --- 0.06418 0.06485 0.06693 0.06729 0.07250 Eigenvalues --- 0.07879 0.07951 0.08255 0.08292 0.08696 Eigenvalues --- 0.09665 0.10099 0.14874 0.14907 0.15489 Eigenvalues --- 0.16012 0.19293 0.28016 0.36030 0.36030 Eigenvalues --- 0.36030 0.36060 0.36063 0.36063 0.36072 Eigenvalues --- 0.36201 0.36367 0.37941 0.39329 0.39885 Eigenvalues --- 0.41571 0.463061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.66579 -0.47730 -0.18498 -0.18498 0.17082 R1 D36 D20 D39 D3 1 0.17082 -0.13579 0.13579 -0.10607 0.10607 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.17082 0.00090 -0.19012 2 R2 -0.57924 -0.47730 0.00074 0.00360 3 R3 0.00417 -0.00328 0.00000 0.00601 4 R4 0.00346 -0.00214 0.00000 0.01414 5 R5 -0.06450 -0.18498 0.00000 0.02073 6 R6 0.00000 0.02319 -0.00035 0.02279 7 R7 0.57998 0.66579 -0.00008 0.03804 8 R8 -0.00415 -0.00562 0.00000 0.04172 9 R9 -0.00345 -0.00287 0.00000 0.05335 10 R10 -0.06450 -0.18498 0.00000 0.06258 11 R11 -0.00345 -0.00287 0.00012 0.06418 12 R12 -0.00415 -0.00562 0.00000 0.06485 13 R13 0.06458 0.17082 0.00000 0.06693 14 R14 0.00000 0.02319 0.00000 0.06729 15 R15 0.00346 -0.00214 0.00012 0.07250 16 R16 0.00417 -0.00328 0.00000 0.07879 17 A1 0.10790 0.08948 0.00013 0.07951 18 A2 -0.04705 -0.03857 -0.00018 0.08255 19 A3 -0.02189 -0.01580 0.00000 0.08292 20 A4 0.04651 -0.02175 0.00000 0.08696 21 A5 0.00927 0.03804 -0.00011 0.09665 22 A6 -0.01920 -0.00165 0.00008 0.10099 23 A7 0.00004 -0.04744 0.00005 0.14874 24 A8 -0.00969 0.02807 0.00000 0.14907 25 A9 0.00974 0.02788 0.00034 0.15489 26 A10 -0.10843 -0.10248 0.00000 0.16012 27 A11 0.04680 0.04339 0.00000 0.19293 28 A12 0.02125 0.02876 0.00117 0.28016 29 A13 -0.04627 -0.03623 0.00002 0.36030 30 A14 -0.00876 -0.02959 0.00000 0.36030 31 A15 0.01882 0.01682 0.00000 0.36030 32 A16 -0.10843 -0.10248 -0.00002 0.36060 33 A17 -0.00876 -0.02959 0.00000 0.36063 34 A18 -0.04627 -0.03623 0.00000 0.36063 35 A19 0.02125 0.02876 0.00001 0.36072 36 A20 0.04680 0.04339 -0.00008 0.36201 37 A21 0.01882 0.01682 0.00000 0.36367 38 A22 0.00004 -0.04744 -0.00064 0.37941 39 A23 0.00974 0.02788 0.00000 0.39329 40 A24 -0.00969 0.02807 -0.00074 0.39885 41 A25 0.10790 0.08948 0.00000 0.41571 42 A26 0.00927 0.03804 0.00011 0.46306 43 A27 0.04651 -0.02175 0.000001000.00000 44 A28 -0.02189 -0.01580 0.000001000.00000 45 A29 -0.04705 -0.03857 0.000001000.00000 46 A30 -0.01920 -0.00165 0.000001000.00000 47 D1 0.05518 0.08901 0.000001000.00000 48 D2 0.05286 0.05761 0.000001000.00000 49 D3 0.16616 0.10607 0.000001000.00000 50 D4 0.16384 0.07467 0.000001000.00000 51 D5 -0.01305 -0.00455 0.000001000.00000 52 D6 -0.01537 -0.03595 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00041 -0.01132 0.000001000.00000 55 D9 0.01184 -0.01570 0.000001000.00000 56 D10 -0.01184 0.01570 0.000001000.00000 57 D11 -0.01142 0.00438 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00041 0.01132 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01142 -0.00438 0.000001000.00000 62 D16 0.05411 0.00802 0.000001000.00000 63 D17 0.16550 0.10435 0.000001000.00000 64 D18 -0.01399 -0.07877 0.000001000.00000 65 D19 0.05233 0.03946 0.000001000.00000 66 D20 0.16371 0.13579 0.000001000.00000 67 D21 -0.01577 -0.04733 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00059 0.00326 0.000001000.00000 70 D24 0.01207 0.00912 0.000001000.00000 71 D25 -0.01207 -0.00912 0.000001000.00000 72 D26 -0.01148 -0.00586 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00059 -0.00326 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01148 0.00586 0.000001000.00000 77 D31 -0.05411 -0.00802 0.000001000.00000 78 D32 -0.05233 -0.03946 0.000001000.00000 79 D33 0.01399 0.07877 0.000001000.00000 80 D34 0.01577 0.04733 0.000001000.00000 81 D35 -0.16550 -0.10435 0.000001000.00000 82 D36 -0.16371 -0.13579 0.000001000.00000 83 D37 -0.05518 -0.08901 0.000001000.00000 84 D38 0.01305 0.00455 0.000001000.00000 85 D39 -0.16616 -0.10607 0.000001000.00000 86 D40 -0.05286 -0.05761 0.000001000.00000 87 D41 0.01537 0.03595 0.000001000.00000 88 D42 -0.16384 -0.07467 0.000001000.00000 RFO step: Lambda0=4.235504689D-06 Lambda=-1.60682083D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01625721 RMS(Int)= 0.00030957 Iteration 2 RMS(Cart)= 0.00035450 RMS(Int)= 0.00018144 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018144 ClnCor: largest displacement from symmetrization is 1.75D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61264 0.00050 0.00000 0.00038 0.00038 2.61301 R2 4.00982 0.00032 0.00000 0.05907 0.05907 4.06888 R3 2.02987 0.00002 0.00000 -0.00020 -0.00020 2.02967 R4 2.03064 -0.00007 0.00000 -0.00139 -0.00139 2.02924 R5 2.61200 -0.00039 0.00000 0.00520 0.00520 2.61720 R6 2.03451 -0.00019 0.00000 -0.00091 -0.00091 2.03360 R7 4.01572 0.00116 0.00000 0.03096 0.03096 4.04668 R8 2.02977 0.00001 0.00000 -0.00009 -0.00009 2.02967 R9 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R10 2.61200 -0.00039 0.00000 0.00520 0.00520 2.61720 R11 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R12 2.02977 0.00001 0.00000 -0.00009 -0.00009 2.02967 R13 2.61264 0.00050 0.00000 0.00038 0.00038 2.61301 R14 2.03451 -0.00019 0.00000 -0.00091 -0.00091 2.03360 R15 2.03064 -0.00007 0.00000 -0.00139 -0.00139 2.02924 R16 2.02987 0.00002 0.00000 -0.00020 -0.00020 2.02967 A1 1.81081 -0.00013 0.00000 -0.01992 -0.02005 1.79076 A2 2.08439 0.00010 0.00000 0.00885 0.00814 2.09253 A3 2.07226 0.00001 0.00000 0.01052 0.01004 2.08230 A4 1.76587 0.00003 0.00000 -0.02384 -0.02373 1.74214 A5 1.60496 -0.00019 0.00000 -0.01261 -0.01244 1.59251 A6 1.99819 0.00003 0.00000 0.01083 0.01026 2.00844 A7 2.11890 0.00055 0.00000 0.00232 0.00223 2.12114 A8 2.04996 -0.00023 0.00000 -0.00013 -0.00011 2.04985 A9 2.05025 -0.00025 0.00000 0.00013 0.00016 2.05041 A10 1.80971 -0.00021 0.00000 -0.01483 -0.01496 1.79475 A11 2.08585 0.00010 0.00000 0.01061 0.01046 2.09631 A12 2.07309 -0.00002 0.00000 -0.00259 -0.00274 2.07035 A13 1.76530 0.00009 0.00000 -0.00981 -0.00967 1.75563 A14 1.59961 -0.00006 0.00000 -0.00417 -0.00419 1.59542 A15 1.99947 0.00001 0.00000 0.00704 0.00693 2.00640 A16 1.80971 -0.00021 0.00000 -0.01483 -0.01496 1.79475 A17 1.59961 -0.00006 0.00000 -0.00417 -0.00419 1.59542 A18 1.76530 0.00009 0.00000 -0.00981 -0.00967 1.75563 A19 2.07309 -0.00002 0.00000 -0.00259 -0.00274 2.07035 A20 2.08585 0.00010 0.00000 0.01061 0.01046 2.09631 A21 1.99947 0.00001 0.00000 0.00704 0.00693 2.00640 A22 2.11890 0.00055 0.00000 0.00232 0.00223 2.12114 A23 2.05025 -0.00025 0.00000 0.00013 0.00016 2.05041 A24 2.04996 -0.00023 0.00000 -0.00013 -0.00011 2.04985 A25 1.81081 -0.00013 0.00000 -0.01992 -0.02005 1.79076 A26 1.60496 -0.00019 0.00000 -0.01261 -0.01244 1.59251 A27 1.76587 0.00003 0.00000 -0.02384 -0.02373 1.74214 A28 2.07226 0.00001 0.00000 0.01052 0.01004 2.08230 A29 2.08439 0.00010 0.00000 0.00885 0.00814 2.09253 A30 1.99819 0.00003 0.00000 0.01083 0.01026 2.00844 D1 1.12092 0.00006 0.00000 0.03384 0.03380 1.15472 D2 -1.63421 -0.00008 0.00000 0.02714 0.02713 -1.60707 D3 3.06768 0.00006 0.00000 -0.00558 -0.00580 3.06188 D4 0.31255 -0.00008 0.00000 -0.01228 -0.01246 0.30009 D5 -0.62503 0.00035 0.00000 0.05718 0.05735 -0.56768 D6 2.90303 0.00022 0.00000 0.05048 0.05069 2.95372 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09849 0.00007 0.00000 -0.00355 -0.00348 -2.10197 D9 2.16995 0.00008 0.00000 -0.00858 -0.00842 2.16153 D10 -2.16995 -0.00008 0.00000 0.00858 0.00842 -2.16153 D11 2.01475 -0.00001 0.00000 0.00503 0.00494 2.01969 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09849 -0.00007 0.00000 0.00355 0.00348 2.10197 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01475 0.00001 0.00000 -0.00503 -0.00494 -2.01969 D16 -1.12036 -0.00002 0.00000 -0.03640 -0.03640 -1.15676 D17 -3.06635 -0.00003 0.00000 -0.01887 -0.01875 -3.08510 D18 0.61885 -0.00022 0.00000 -0.05113 -0.05113 0.56771 D19 1.63470 0.00013 0.00000 -0.02976 -0.02979 1.60491 D20 -0.31129 0.00011 0.00000 -0.01223 -0.01215 -0.32343 D21 -2.90927 -0.00008 0.00000 -0.04449 -0.04453 -2.95380 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09756 -0.00008 0.00000 -0.00655 -0.00656 2.09101 D24 -2.17088 -0.00006 0.00000 -0.00151 -0.00157 -2.17245 D25 2.17088 0.00006 0.00000 0.00151 0.00157 2.17245 D26 -2.01474 -0.00001 0.00000 -0.00503 -0.00498 -2.01973 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09756 0.00008 0.00000 0.00655 0.00656 -2.09101 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01474 0.00001 0.00000 0.00503 0.00498 2.01973 D31 1.12036 0.00002 0.00000 0.03640 0.03640 1.15676 D32 -1.63470 -0.00013 0.00000 0.02976 0.02979 -1.60491 D33 -0.61885 0.00022 0.00000 0.05113 0.05113 -0.56771 D34 2.90927 0.00008 0.00000 0.04449 0.04453 2.95380 D35 3.06635 0.00003 0.00000 0.01887 0.01875 3.08510 D36 0.31129 -0.00011 0.00000 0.01223 0.01215 0.32343 D37 -1.12092 -0.00006 0.00000 -0.03384 -0.03380 -1.15472 D38 0.62503 -0.00035 0.00000 -0.05718 -0.05735 0.56768 D39 -3.06768 -0.00006 0.00000 0.00558 0.00580 -3.06188 D40 1.63421 0.00008 0.00000 -0.02714 -0.02713 1.60707 D41 -2.90303 -0.00022 0.00000 -0.05048 -0.05069 -2.95372 D42 -0.31255 0.00008 0.00000 0.01228 0.01246 -0.30009 Item Value Threshold Converged? Maximum Force 0.001157 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.078477 0.001800 NO RMS Displacement 0.016252 0.001200 NO Predicted change in Energy=-8.373595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632747 2.715354 0.071506 2 6 0 -1.381858 1.553966 0.116258 3 6 0 -0.850274 0.367087 0.592547 4 6 0 0.649573 -0.100107 -0.862731 5 6 0 0.548853 0.952561 -1.757080 6 6 0 0.875328 2.245598 -1.391756 7 1 0 -1.046559 3.602562 -0.370326 8 1 0 -2.236353 1.489464 -0.534698 9 1 0 -0.106679 0.826083 -2.601087 10 1 0 1.656489 2.407361 -0.672915 11 1 0 0.718050 3.052896 -2.082498 12 1 0 0.115749 2.887292 0.822040 13 1 0 -1.435479 -0.533233 0.568912 14 1 0 -0.115540 0.409704 1.375018 15 1 0 1.421354 -0.069030 -0.116206 16 1 0 0.340876 -1.086557 -1.154657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382748 0.000000 3 C 2.415194 1.384960 0.000000 4 C 3.231712 2.796620 2.141411 0.000000 5 C 2.801312 2.756579 2.796620 1.384960 0.000000 6 C 2.153160 2.801312 3.231712 2.415194 1.382748 7 H 1.074054 2.132119 3.381413 4.102326 3.389828 8 H 2.107568 1.076135 2.109888 3.311028 3.088666 9 H 3.314943 3.088666 3.311028 2.109888 1.076135 10 H 2.426855 3.253095 3.471019 2.708746 2.125727 11 H 2.564824 3.389828 4.102326 3.381413 2.132119 12 H 1.073830 2.125727 2.708746 3.471019 3.253095 13 H 3.383062 2.136392 1.074057 2.566055 3.399323 14 H 2.698643 2.120701 1.074203 2.419261 3.247484 15 H 3.465164 3.247484 2.419261 1.074203 2.120701 16 H 4.111684 3.399323 2.566055 1.074057 2.136392 6 7 8 9 10 6 C 0.000000 7 H 2.564824 0.000000 8 H 3.314943 2.430599 0.000000 9 H 2.107568 3.683545 3.040650 0.000000 10 H 1.073830 2.970948 4.001982 3.054022 0.000000 11 H 1.074054 2.519427 3.683545 2.430599 1.812266 12 H 2.426855 1.812266 3.054022 4.001982 2.199796 13 H 4.111684 4.258899 2.439397 3.696261 4.444040 14 H 3.465164 3.755977 3.051352 3.997857 3.365226 15 H 2.698643 4.431225 3.997857 3.051352 2.549064 16 H 3.383062 4.952573 3.696261 2.439397 3.764356 11 12 13 14 15 11 H 0.000000 12 H 2.970948 0.000000 13 H 4.952573 3.764356 0.000000 14 H 4.431225 2.549064 1.811402 0.000000 15 H 3.755977 3.365226 2.974284 2.194306 0.000000 16 H 4.258899 4.444040 2.536197 2.974284 1.811402 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181778 1.207062 1.076580 2 6 0 -0.421507 -0.000005 1.378290 3 6 0 0.181778 -1.208125 1.070706 4 6 0 0.181778 -1.208125 -1.070706 5 6 0 -0.421507 -0.000005 -1.378290 6 6 0 0.181778 1.207062 -1.076580 7 1 0 -0.340941 2.127290 1.259713 8 1 0 -1.488227 0.000408 1.520325 9 1 0 -1.488227 0.000408 -1.520325 10 1 0 1.252896 1.279677 -1.099898 11 1 0 -0.340941 2.127290 -1.259713 12 1 0 1.252896 1.279677 1.099898 13 1 0 -0.329937 -2.131587 1.268098 14 1 0 1.253907 -1.269384 1.097153 15 1 0 1.253907 -1.269384 -1.097153 16 1 0 -0.329937 -2.131587 -1.268098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154667 3.7719901 2.3870982 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8038852350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973985 0.000000 0.000000 -0.226612 Ang= -26.20 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602518126 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002597529 -0.003494352 -0.001689522 2 6 0.002506075 0.001698821 0.003143065 3 6 0.001275373 0.001815453 -0.003200876 4 6 -0.002468230 0.002981563 0.000431482 5 6 0.003558589 0.001370969 0.002121828 6 6 -0.002725328 -0.003454544 -0.001565521 7 1 -0.000419640 -0.000168488 0.000977201 8 1 -0.000732916 0.000283341 0.000937903 9 1 0.000965612 -0.000245740 -0.000710151 10 1 0.000586774 -0.000374792 -0.000569788 11 1 0.000870851 -0.000570469 -0.000274942 12 1 -0.000645886 0.000009174 0.000626242 13 1 -0.000319273 0.000675991 0.000092936 14 1 -0.000915215 -0.000243983 0.000907117 15 1 0.000771706 -0.000769449 -0.000729676 16 1 0.000289037 0.000486505 -0.000497298 ------------------------------------------------------------------- Cartesian Forces: Max 0.003558589 RMS 0.001604407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004500102 RMS 0.000964922 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17502 0.00603 0.01380 0.01449 0.01770 Eigenvalues --- 0.02070 0.04121 0.04702 0.05298 0.06275 Eigenvalues --- 0.06418 0.06424 0.06611 0.06676 0.07032 Eigenvalues --- 0.07917 0.08042 0.08149 0.08259 0.08664 Eigenvalues --- 0.09479 0.09859 0.14843 0.14938 0.14961 Eigenvalues --- 0.15751 0.19165 0.25799 0.36022 0.36030 Eigenvalues --- 0.36030 0.36060 0.36063 0.36063 0.36099 Eigenvalues --- 0.36220 0.36367 0.37472 0.39314 0.39838 Eigenvalues --- 0.41548 0.477121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.67258 -0.48055 -0.18519 -0.18519 0.16887 R13 D36 D20 D35 D17 1 0.16887 -0.13546 0.13546 -0.10645 0.10645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06449 0.16887 -0.00198 -0.17502 2 R2 -0.58108 -0.48055 0.00000 0.00603 3 R3 0.00411 -0.00247 -0.00112 0.01380 4 R4 0.00341 -0.00056 0.00000 0.01449 5 R5 -0.06496 -0.18519 -0.00196 0.01770 6 R6 -0.00001 0.02215 0.00000 0.02070 7 R7 0.57692 0.67258 0.00000 0.04121 8 R8 -0.00421 -0.00505 -0.00042 0.04702 9 R9 -0.00350 -0.00313 0.00000 0.05298 10 R10 -0.06496 -0.18519 0.00000 0.06275 11 R11 -0.00350 -0.00313 0.00000 0.06418 12 R12 -0.00421 -0.00505 0.00001 0.06424 13 R13 0.06449 0.16887 0.00000 0.06611 14 R14 -0.00001 0.02215 0.00102 0.06676 15 R15 0.00341 -0.00056 -0.00157 0.07032 16 R16 0.00411 -0.00247 0.00000 0.07917 17 A1 0.10945 0.09784 0.00018 0.08042 18 A2 -0.04246 -0.04359 0.00084 0.08149 19 A3 -0.01839 -0.00892 0.00000 0.08259 20 A4 0.04533 -0.02409 0.00000 0.08664 21 A5 0.00711 0.03847 0.00061 0.09479 22 A6 -0.01657 -0.00019 0.00083 0.09859 23 A7 -0.00037 -0.03920 0.00254 0.14843 24 A8 -0.01021 0.02287 0.00000 0.14938 25 A9 0.01002 0.02430 0.00120 0.14961 26 A10 -0.10635 -0.09761 0.00000 0.15751 27 A11 0.04447 0.04044 0.00000 0.19165 28 A12 0.01949 0.02522 0.00084 0.25799 29 A13 -0.04558 -0.02116 -0.00002 0.36022 30 A14 -0.01109 -0.04395 0.00000 0.36030 31 A15 0.01761 0.01495 0.00000 0.36030 32 A16 -0.10635 -0.09761 -0.00001 0.36060 33 A17 -0.01109 -0.04395 0.00000 0.36063 34 A18 -0.04558 -0.02116 0.00000 0.36063 35 A19 0.01949 0.02522 -0.00053 0.36099 36 A20 0.04447 0.04044 -0.00019 0.36220 37 A21 0.01761 0.01495 0.00000 0.36367 38 A22 -0.00037 -0.03920 -0.00021 0.37472 39 A23 0.01002 0.02430 0.00000 0.39314 40 A24 -0.01021 0.02287 0.00052 0.39838 41 A25 0.10945 0.09784 0.00000 0.41548 42 A26 0.00711 0.03847 -0.00763 0.47712 43 A27 0.04533 -0.02409 0.000001000.00000 44 A28 -0.01839 -0.00892 0.000001000.00000 45 A29 -0.04246 -0.04359 0.000001000.00000 46 A30 -0.01657 -0.00019 0.000001000.00000 47 D1 0.05225 0.07000 0.000001000.00000 48 D2 0.05182 0.04069 0.000001000.00000 49 D3 0.16480 0.08843 0.000001000.00000 50 D4 0.16437 0.05912 0.000001000.00000 51 D5 -0.01635 -0.03184 0.000001000.00000 52 D6 -0.01679 -0.06115 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00001 -0.01653 0.000001000.00000 55 D9 0.01059 -0.02154 0.000001000.00000 56 D10 -0.01059 0.02154 0.000001000.00000 57 D11 -0.01060 0.00501 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00001 0.01653 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01060 -0.00501 0.000001000.00000 62 D16 0.05827 0.02999 0.000001000.00000 63 D17 0.16941 0.10645 0.000001000.00000 64 D18 -0.01118 -0.07136 0.000001000.00000 65 D19 0.05451 0.05900 0.000001000.00000 66 D20 0.16565 0.13546 0.000001000.00000 67 D21 -0.01495 -0.04234 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00026 -0.00149 0.000001000.00000 70 D24 0.01051 0.00169 0.000001000.00000 71 D25 -0.01051 -0.00169 0.000001000.00000 72 D26 -0.01025 -0.00318 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00026 0.00149 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01025 0.00318 0.000001000.00000 77 D31 -0.05827 -0.02999 0.000001000.00000 78 D32 -0.05451 -0.05900 0.000001000.00000 79 D33 0.01118 0.07136 0.000001000.00000 80 D34 0.01495 0.04234 0.000001000.00000 81 D35 -0.16941 -0.10645 0.000001000.00000 82 D36 -0.16565 -0.13546 0.000001000.00000 83 D37 -0.05225 -0.07000 0.000001000.00000 84 D38 0.01635 0.03184 0.000001000.00000 85 D39 -0.16480 -0.08843 0.000001000.00000 86 D40 -0.05182 -0.04069 0.000001000.00000 87 D41 0.01679 0.06115 0.000001000.00000 88 D42 -0.16437 -0.05912 0.000001000.00000 RFO step: Lambda0=2.230584892D-05 Lambda=-5.50045806D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01383200 RMS(Int)= 0.00017483 Iteration 2 RMS(Cart)= 0.00019394 RMS(Int)= 0.00007773 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007773 ClnCor: largest displacement from symmetrization is 2.62D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61301 -0.00450 0.00000 -0.00353 -0.00353 2.60949 R2 4.06888 0.00252 0.00000 -0.02567 -0.02567 4.04321 R3 2.02967 -0.00038 0.00000 -0.00022 -0.00022 2.02945 R4 2.02924 -0.00001 0.00000 0.00083 0.00083 2.03007 R5 2.61720 -0.00264 0.00000 -0.00662 -0.00662 2.61057 R6 2.03360 0.00000 0.00000 0.00079 0.00079 2.03439 R7 4.04668 0.00012 0.00000 -0.00963 -0.00963 4.03706 R8 2.02967 -0.00039 0.00000 -0.00033 -0.00033 2.02934 R9 2.02995 0.00003 0.00000 0.00044 0.00044 2.03039 R10 2.61720 -0.00264 0.00000 -0.00662 -0.00662 2.61057 R11 2.02995 0.00003 0.00000 0.00044 0.00044 2.03039 R12 2.02967 -0.00039 0.00000 -0.00033 -0.00033 2.02934 R13 2.61301 -0.00450 0.00000 -0.00353 -0.00353 2.60949 R14 2.03360 0.00000 0.00000 0.00079 0.00079 2.03439 R15 2.02924 -0.00001 0.00000 0.00083 0.00083 2.03007 R16 2.02967 -0.00038 0.00000 -0.00022 -0.00022 2.02945 A1 1.79076 0.00036 0.00000 0.01272 0.01264 1.80340 A2 2.09253 -0.00024 0.00000 -0.00604 -0.00631 2.08622 A3 2.08230 -0.00037 0.00000 -0.00555 -0.00575 2.07655 A4 1.74214 0.00098 0.00000 0.01500 0.01507 1.75721 A5 1.59251 -0.00015 0.00000 0.00806 0.00813 1.60064 A6 2.00844 0.00004 0.00000 -0.00535 -0.00559 2.00285 A7 2.12114 -0.00020 0.00000 0.00025 0.00021 2.12134 A8 2.04985 0.00000 0.00000 0.00022 0.00023 2.05009 A9 2.05041 0.00011 0.00000 0.00086 0.00088 2.05129 A10 1.79475 0.00067 0.00000 0.00984 0.00976 1.80452 A11 2.09631 -0.00067 0.00000 -0.00832 -0.00842 2.08789 A12 2.07035 0.00013 0.00000 0.00248 0.00242 2.07277 A13 1.75563 0.00055 0.00000 0.01036 0.01044 1.76607 A14 1.59542 -0.00003 0.00000 0.00113 0.00113 1.59655 A15 2.00640 -0.00003 0.00000 -0.00466 -0.00473 2.00167 A16 1.79475 0.00067 0.00000 0.00984 0.00976 1.80452 A17 1.59542 -0.00003 0.00000 0.00113 0.00113 1.59655 A18 1.75563 0.00055 0.00000 0.01036 0.01044 1.76607 A19 2.07035 0.00013 0.00000 0.00248 0.00242 2.07277 A20 2.09631 -0.00067 0.00000 -0.00832 -0.00842 2.08789 A21 2.00640 -0.00003 0.00000 -0.00466 -0.00473 2.00167 A22 2.12114 -0.00020 0.00000 0.00025 0.00021 2.12134 A23 2.05041 0.00011 0.00000 0.00086 0.00088 2.05129 A24 2.04985 0.00000 0.00000 0.00022 0.00023 2.05009 A25 1.79076 0.00036 0.00000 0.01272 0.01264 1.80340 A26 1.59251 -0.00015 0.00000 0.00806 0.00813 1.60064 A27 1.74214 0.00098 0.00000 0.01500 0.01507 1.75721 A28 2.08230 -0.00037 0.00000 -0.00555 -0.00575 2.07655 A29 2.09253 -0.00024 0.00000 -0.00604 -0.00631 2.08622 A30 2.00844 0.00004 0.00000 -0.00535 -0.00559 2.00285 D1 1.15472 -0.00104 0.00000 -0.02252 -0.02254 1.13217 D2 -1.60707 -0.00077 0.00000 -0.02665 -0.02665 -1.63372 D3 3.06188 0.00032 0.00000 0.00208 0.00198 3.06386 D4 0.30009 0.00058 0.00000 -0.00204 -0.00213 0.29796 D5 -0.56768 -0.00096 0.00000 -0.03803 -0.03796 -0.60564 D6 2.95372 -0.00070 0.00000 -0.04216 -0.04207 2.91165 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10197 0.00037 0.00000 0.00157 0.00159 -2.10038 D9 2.16153 0.00025 0.00000 0.00378 0.00384 2.16537 D10 -2.16153 -0.00025 0.00000 -0.00378 -0.00384 -2.16537 D11 2.01969 0.00012 0.00000 -0.00222 -0.00225 2.01744 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10197 -0.00037 0.00000 -0.00157 -0.00159 2.10038 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01969 -0.00012 0.00000 0.00222 0.00225 -2.01744 D16 -1.15676 0.00087 0.00000 0.02402 0.02402 -1.13274 D17 -3.08510 0.00003 0.00000 0.00802 0.00809 -3.07701 D18 0.56771 0.00128 0.00000 0.03192 0.03191 0.59962 D19 1.60491 0.00059 0.00000 0.02801 0.02799 1.63291 D20 -0.32343 -0.00026 0.00000 0.01202 0.01207 -0.31136 D21 -2.95380 0.00100 0.00000 0.03591 0.03588 -2.91792 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09101 0.00023 0.00000 0.00445 0.00443 2.09543 D24 -2.17245 0.00026 0.00000 0.00114 0.00109 -2.17136 D25 2.17245 -0.00026 0.00000 -0.00114 -0.00109 2.17136 D26 -2.01973 -0.00002 0.00000 0.00331 0.00334 -2.01639 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09101 -0.00023 0.00000 -0.00445 -0.00443 -2.09543 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01973 0.00002 0.00000 -0.00331 -0.00334 2.01639 D31 1.15676 -0.00087 0.00000 -0.02402 -0.02402 1.13274 D32 -1.60491 -0.00059 0.00000 -0.02801 -0.02799 -1.63291 D33 -0.56771 -0.00128 0.00000 -0.03192 -0.03191 -0.59962 D34 2.95380 -0.00100 0.00000 -0.03591 -0.03588 2.91792 D35 3.08510 -0.00003 0.00000 -0.00802 -0.00809 3.07701 D36 0.32343 0.00026 0.00000 -0.01202 -0.01207 0.31136 D37 -1.15472 0.00104 0.00000 0.02252 0.02254 -1.13217 D38 0.56768 0.00096 0.00000 0.03803 0.03796 0.60564 D39 -3.06188 -0.00032 0.00000 -0.00208 -0.00198 -3.06386 D40 1.60707 0.00077 0.00000 0.02665 0.02665 1.63372 D41 -2.95372 0.00070 0.00000 0.04216 0.04207 -2.91165 D42 -0.30009 -0.00058 0.00000 0.00204 0.00213 -0.29796 Item Value Threshold Converged? Maximum Force 0.004500 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.068586 0.001800 NO RMS Displacement 0.013834 0.001200 NO Predicted change in Energy=-2.693354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630388 2.712100 0.064989 2 6 0 -1.383786 1.556561 0.127875 3 6 0 -0.849007 0.369360 0.589375 4 6 0 0.647272 -0.096722 -0.862440 5 6 0 0.560669 0.950875 -1.758798 6 6 0 0.868174 2.245307 -1.389042 7 1 0 -1.056271 3.598907 -0.365755 8 1 0 -2.257022 1.498517 -0.499069 9 1 0 -0.070385 0.817392 -2.620728 10 1 0 1.655820 2.410105 -0.677351 11 1 0 0.721101 3.045266 -2.090310 12 1 0 0.112352 2.890886 0.820252 13 1 0 -1.444218 -0.524254 0.569431 14 1 0 -0.116257 0.403057 1.374460 15 1 0 1.418778 -0.075098 -0.114960 16 1 0 0.343949 -1.081258 -1.165599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380882 0.000000 3 C 2.410645 1.381455 0.000000 4 C 3.222115 2.799869 2.136318 0.000000 5 C 2.801202 2.776202 2.799869 1.381455 0.000000 6 C 2.139576 2.801202 3.222115 2.410645 1.380882 7 H 1.073937 2.126526 3.374197 4.099564 3.401049 8 H 2.106392 1.076554 2.107655 3.333429 3.134679 9 H 3.334156 3.134679 3.333429 2.107655 1.076554 10 H 2.422605 3.258240 3.470359 2.708432 2.120904 11 H 2.565703 3.401049 4.099564 3.374197 2.126526 12 H 1.074267 2.120904 2.708432 3.470359 3.258240 13 H 3.375022 2.128008 1.073881 2.570481 3.408259 14 H 2.703836 2.119240 1.074437 2.415880 3.252021 15 H 3.464092 3.252021 2.415880 1.074437 2.119240 16 H 4.105270 3.408259 2.570481 1.073881 2.128008 6 7 8 9 10 6 C 0.000000 7 H 2.565703 0.000000 8 H 3.334156 2.423059 0.000000 9 H 2.106392 3.713987 3.121979 0.000000 10 H 1.074267 2.977546 4.021580 3.048480 0.000000 11 H 1.073937 2.537648 3.713987 2.423059 1.809305 12 H 2.422605 1.809305 3.048480 4.021580 2.203691 13 H 4.105270 4.245648 2.427744 3.723513 4.446927 14 H 3.464092 3.758382 3.048445 4.016878 3.373192 15 H 2.703836 4.437012 4.016878 3.048445 2.559043 16 H 3.375022 4.950182 3.723513 2.427744 3.761516 11 12 13 14 15 11 H 0.000000 12 H 2.977546 0.000000 13 H 4.950182 3.761516 0.000000 14 H 4.437012 2.559043 1.808718 0.000000 15 H 3.758382 3.373192 2.977731 2.191651 0.000000 16 H 4.245648 4.446927 2.553062 2.977731 1.808718 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179037 1.205097 1.069788 2 6 0 -0.415085 -0.000113 1.388101 3 6 0 0.179037 -1.205548 1.068159 4 6 0 0.179037 -1.205548 -1.068159 5 6 0 -0.415085 -0.000113 -1.388101 6 6 0 0.179037 1.205097 -1.069788 7 1 0 -0.343708 2.121865 1.268824 8 1 0 -1.477667 0.000547 1.560989 9 1 0 -1.477667 0.000547 -1.560989 10 1 0 1.250076 1.281890 -1.101846 11 1 0 -0.343708 2.121865 -1.268824 12 1 0 1.250076 1.281890 1.101846 13 1 0 -0.337361 -2.123772 1.276531 14 1 0 1.250729 -1.277146 1.095825 15 1 0 1.250729 -1.277146 -1.095825 16 1 0 -0.337361 -2.123772 -1.276531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390351 3.7646847 2.3849523 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9473073608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000236 Ang= 0.03 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602786211 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000632408 0.000494696 -0.000370832 2 6 0.000112662 0.000304744 0.000164269 3 6 0.000060182 -0.000491271 0.000175255 4 6 0.000017834 -0.000478080 0.000216344 5 6 0.000251640 0.000261453 0.000029422 6 6 -0.000213772 0.000364294 -0.000777028 7 1 -0.000015862 0.000212460 0.000388044 8 1 0.000106470 -0.000072281 0.000160363 9 1 0.000132580 -0.000080414 0.000135029 10 1 -0.000257761 -0.000023642 0.000231379 11 1 0.000434037 0.000072319 -0.000048486 12 1 0.000208174 -0.000168779 -0.000220711 13 1 0.000075221 -0.000131476 -0.000083466 14 1 -0.000146899 -0.000075682 0.000012631 15 1 -0.000013879 -0.000117117 -0.000116437 16 1 -0.000118219 -0.000071221 0.000104225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777028 RMS 0.000258728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611494 RMS 0.000188851 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17099 0.00600 0.01425 0.01519 0.01690 Eigenvalues --- 0.02065 0.04146 0.04609 0.05328 0.06282 Eigenvalues --- 0.06455 0.06468 0.06649 0.06732 0.07228 Eigenvalues --- 0.07884 0.08039 0.08277 0.08425 0.08687 Eigenvalues --- 0.09568 0.09914 0.14499 0.14957 0.14960 Eigenvalues --- 0.15912 0.19247 0.25533 0.36024 0.36030 Eigenvalues --- 0.36030 0.36061 0.36063 0.36063 0.36098 Eigenvalues --- 0.36236 0.36367 0.37420 0.39339 0.39853 Eigenvalues --- 0.41571 0.483471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.65478 -0.50075 -0.18053 -0.18053 0.17244 R13 D36 D20 D35 D17 1 0.17244 -0.13457 0.13457 -0.11230 0.11230 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.17244 -0.00044 -0.17099 2 R2 -0.58026 -0.50075 0.00000 0.00600 3 R3 0.00414 -0.00217 0.00000 0.01425 4 R4 0.00344 -0.00070 -0.00024 0.01519 5 R5 -0.06472 -0.18053 0.00000 0.01690 6 R6 0.00000 0.02190 0.00000 0.02065 7 R7 0.57852 0.65478 0.00000 0.04146 8 R8 -0.00418 -0.00470 0.00003 0.04609 9 R9 -0.00347 -0.00420 0.00000 0.05328 10 R10 -0.06472 -0.18053 0.00000 0.06282 11 R11 -0.00347 -0.00420 0.00015 0.06455 12 R12 -0.00418 -0.00470 0.00000 0.06468 13 R13 0.06451 0.17244 0.00000 0.06649 14 R14 0.00000 0.02190 0.00008 0.06732 15 R15 0.00344 -0.00070 -0.00013 0.07228 16 R16 0.00414 -0.00217 0.00000 0.07884 17 A1 0.10887 0.09764 0.00011 0.08039 18 A2 -0.04540 -0.04071 0.00000 0.08277 19 A3 -0.02065 -0.01536 -0.00046 0.08425 20 A4 0.04619 -0.01777 0.00000 0.08687 21 A5 0.00814 0.03821 0.00002 0.09568 22 A6 -0.01825 -0.00412 0.00004 0.09914 23 A7 -0.00018 -0.04140 0.00063 0.14499 24 A8 -0.00993 0.02385 -0.00008 0.14957 25 A9 0.00989 0.02312 0.00000 0.14960 26 A10 -0.10753 -0.09776 0.00000 0.15912 27 A11 0.04634 0.04399 0.00000 0.19247 28 A12 0.02066 0.02546 0.00103 0.25533 29 A13 -0.04613 -0.03044 -0.00004 0.36024 30 A14 -0.00975 -0.03508 0.00000 0.36030 31 A15 0.01848 0.01521 0.00000 0.36030 32 A16 -0.10753 -0.09776 0.00005 0.36061 33 A17 -0.00975 -0.03508 0.00000 0.36063 34 A18 -0.04613 -0.03044 0.00000 0.36063 35 A19 0.02066 0.02546 0.00004 0.36098 36 A20 0.04634 0.04399 -0.00007 0.36236 37 A21 0.01848 0.01521 0.00000 0.36367 38 A22 -0.00018 -0.04140 -0.00051 0.37420 39 A23 0.00989 0.02312 0.00000 0.39339 40 A24 -0.00993 0.02385 0.00025 0.39853 41 A25 0.10887 0.09764 0.00000 0.41571 42 A26 0.00814 0.03821 0.00089 0.48347 43 A27 0.04619 -0.01777 0.000001000.00000 44 A28 -0.02065 -0.01536 0.000001000.00000 45 A29 -0.04540 -0.04071 0.000001000.00000 46 A30 -0.01825 -0.00412 0.000001000.00000 47 D1 0.05351 0.07237 0.000001000.00000 48 D2 0.05215 0.05025 0.000001000.00000 49 D3 0.16527 0.09917 0.000001000.00000 50 D4 0.16391 0.07705 0.000001000.00000 51 D5 -0.01479 -0.02674 0.000001000.00000 52 D6 -0.01615 -0.04886 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00028 -0.01206 0.000001000.00000 55 D9 0.01146 -0.01419 0.000001000.00000 56 D10 -0.01146 0.01419 0.000001000.00000 57 D11 -0.01118 0.00212 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00028 0.01206 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01118 -0.00212 0.000001000.00000 62 D16 0.05613 0.02660 0.000001000.00000 63 D17 0.16714 0.11230 0.000001000.00000 64 D18 -0.01260 -0.06481 0.000001000.00000 65 D19 0.05342 0.04887 0.000001000.00000 66 D20 0.16443 0.13457 0.000001000.00000 67 D21 -0.01531 -0.04254 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00067 -0.00003 0.000001000.00000 70 D24 0.01172 0.00371 0.000001000.00000 71 D25 -0.01172 -0.00371 0.000001000.00000 72 D26 -0.01105 -0.00375 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00067 0.00003 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01105 0.00375 0.000001000.00000 77 D31 -0.05613 -0.02660 0.000001000.00000 78 D32 -0.05342 -0.04887 0.000001000.00000 79 D33 0.01260 0.06481 0.000001000.00000 80 D34 0.01531 0.04254 0.000001000.00000 81 D35 -0.16714 -0.11230 0.000001000.00000 82 D36 -0.16443 -0.13457 0.000001000.00000 83 D37 -0.05351 -0.07237 0.000001000.00000 84 D38 0.01479 0.02674 0.000001000.00000 85 D39 -0.16527 -0.09917 0.000001000.00000 86 D40 -0.05215 -0.05025 0.000001000.00000 87 D41 0.01615 0.04886 0.000001000.00000 88 D42 -0.16391 -0.07705 0.000001000.00000 RFO step: Lambda0=1.150643023D-06 Lambda=-1.67142090D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00249541 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60949 0.00032 0.00000 0.00188 0.00188 2.61136 R2 4.04321 0.00041 0.00000 -0.00363 -0.00363 4.03958 R3 2.02945 0.00003 0.00000 0.00015 0.00015 2.02960 R4 2.03007 -0.00004 0.00000 0.00008 0.00008 2.03015 R5 2.61057 0.00061 0.00000 0.00109 0.00109 2.61167 R6 2.03439 -0.00018 0.00000 -0.00012 -0.00012 2.03427 R7 4.03706 -0.00008 0.00000 -0.00124 -0.00124 4.03581 R8 2.02934 0.00007 0.00000 0.00026 0.00026 2.02960 R9 2.03039 -0.00009 0.00000 -0.00018 -0.00018 2.03021 R10 2.61057 0.00061 0.00000 0.00109 0.00109 2.61167 R11 2.03039 -0.00009 0.00000 -0.00018 -0.00018 2.03021 R12 2.02934 0.00007 0.00000 0.00026 0.00026 2.02960 R13 2.60949 0.00032 0.00000 0.00188 0.00188 2.61136 R14 2.03439 -0.00018 0.00000 -0.00012 -0.00012 2.03427 R15 2.03007 -0.00004 0.00000 0.00008 0.00008 2.03015 R16 2.02945 0.00003 0.00000 0.00015 0.00015 2.02960 A1 1.80340 -0.00008 0.00000 0.00153 0.00153 1.80493 A2 2.08622 0.00011 0.00000 0.00053 0.00052 2.08674 A3 2.07655 -0.00005 0.00000 -0.00079 -0.00079 2.07576 A4 1.75721 0.00030 0.00000 0.00281 0.00280 1.76001 A5 1.60064 -0.00027 0.00000 -0.00192 -0.00192 1.59872 A6 2.00285 -0.00005 0.00000 -0.00111 -0.00110 2.00175 A7 2.12134 0.00049 0.00000 0.00124 0.00124 2.12258 A8 2.05009 -0.00020 0.00000 -0.00012 -0.00012 2.04996 A9 2.05129 -0.00027 0.00000 -0.00076 -0.00076 2.05053 A10 1.80452 0.00000 0.00000 0.00113 0.00113 1.80564 A11 2.08789 0.00005 0.00000 0.00012 0.00012 2.08802 A12 2.07277 0.00002 0.00000 0.00074 0.00074 2.07351 A13 1.76607 0.00000 0.00000 -0.00041 -0.00041 1.76566 A14 1.59655 -0.00005 0.00000 -0.00143 -0.00143 1.59512 A15 2.00167 -0.00004 0.00000 -0.00056 -0.00056 2.00111 A16 1.80452 0.00000 0.00000 0.00113 0.00113 1.80564 A17 1.59655 -0.00005 0.00000 -0.00143 -0.00143 1.59512 A18 1.76607 0.00000 0.00000 -0.00041 -0.00041 1.76566 A19 2.07277 0.00002 0.00000 0.00074 0.00074 2.07351 A20 2.08789 0.00005 0.00000 0.00012 0.00012 2.08802 A21 2.00167 -0.00004 0.00000 -0.00056 -0.00056 2.00111 A22 2.12134 0.00049 0.00000 0.00124 0.00124 2.12258 A23 2.05129 -0.00027 0.00000 -0.00076 -0.00076 2.05053 A24 2.05009 -0.00020 0.00000 -0.00012 -0.00012 2.04996 A25 1.80340 -0.00008 0.00000 0.00153 0.00153 1.80493 A26 1.60064 -0.00027 0.00000 -0.00192 -0.00192 1.59872 A27 1.75721 0.00030 0.00000 0.00281 0.00280 1.76001 A28 2.07655 -0.00005 0.00000 -0.00079 -0.00079 2.07576 A29 2.08622 0.00011 0.00000 0.00053 0.00052 2.08674 A30 2.00285 -0.00005 0.00000 -0.00111 -0.00110 2.00175 D1 1.13217 -0.00020 0.00000 -0.00335 -0.00335 1.12882 D2 -1.63372 -0.00018 0.00000 -0.00422 -0.00422 -1.63794 D3 3.06386 0.00017 0.00000 0.00144 0.00144 3.06529 D4 0.29796 0.00020 0.00000 0.00057 0.00057 0.29853 D5 -0.60564 0.00018 0.00000 -0.00172 -0.00172 -0.60737 D6 2.91165 0.00021 0.00000 -0.00259 -0.00259 2.90906 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10038 0.00014 0.00000 0.00112 0.00112 -2.09926 D9 2.16537 0.00022 0.00000 0.00233 0.00234 2.16771 D10 -2.16537 -0.00022 0.00000 -0.00233 -0.00234 -2.16771 D11 2.01744 -0.00008 0.00000 -0.00122 -0.00122 2.01622 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10038 -0.00014 0.00000 -0.00112 -0.00112 2.09926 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01744 0.00008 0.00000 0.00122 0.00122 -2.01622 D16 -1.13274 0.00017 0.00000 0.00355 0.00355 -1.12918 D17 -3.07701 0.00015 0.00000 0.00321 0.00321 -3.07380 D18 0.59962 0.00012 0.00000 0.00277 0.00277 0.60239 D19 1.63291 0.00015 0.00000 0.00456 0.00456 1.63746 D20 -0.31136 0.00014 0.00000 0.00421 0.00421 -0.30715 D21 -2.91792 0.00010 0.00000 0.00377 0.00377 -2.91415 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09543 0.00001 0.00000 0.00054 0.00054 2.09597 D24 -2.17136 -0.00005 0.00000 -0.00042 -0.00042 -2.17178 D25 2.17136 0.00005 0.00000 0.00042 0.00042 2.17178 D26 -2.01639 0.00006 0.00000 0.00096 0.00096 -2.01543 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09543 -0.00001 0.00000 -0.00054 -0.00054 -2.09597 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01639 -0.00006 0.00000 -0.00096 -0.00096 2.01543 D31 1.13274 -0.00017 0.00000 -0.00355 -0.00355 1.12918 D32 -1.63291 -0.00015 0.00000 -0.00456 -0.00456 -1.63746 D33 -0.59962 -0.00012 0.00000 -0.00277 -0.00277 -0.60239 D34 2.91792 -0.00010 0.00000 -0.00377 -0.00377 2.91415 D35 3.07701 -0.00015 0.00000 -0.00321 -0.00321 3.07380 D36 0.31136 -0.00014 0.00000 -0.00421 -0.00421 0.30715 D37 -1.13217 0.00020 0.00000 0.00335 0.00335 -1.12882 D38 0.60564 -0.00018 0.00000 0.00172 0.00172 0.60737 D39 -3.06386 -0.00017 0.00000 -0.00144 -0.00144 -3.06529 D40 1.63372 0.00018 0.00000 0.00422 0.00422 1.63794 D41 -2.91165 -0.00021 0.00000 0.00259 0.00259 -2.90906 D42 -0.29796 -0.00020 0.00000 -0.00057 -0.00057 -0.29853 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.010293 0.001800 NO RMS Displacement 0.002495 0.001200 NO Predicted change in Energy=-7.785660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630167 2.713173 0.063458 2 6 0 -1.384010 1.556912 0.129471 3 6 0 -0.848951 0.368488 0.589228 4 6 0 0.646867 -0.097450 -0.862140 5 6 0 0.562291 0.950651 -1.758995 6 6 0 0.867049 2.246800 -1.389267 7 1 0 -1.057540 3.600633 -0.364656 8 1 0 -2.259945 1.499276 -0.493622 9 1 0 -0.065022 0.815571 -2.623320 10 1 0 1.653349 2.412636 -0.676268 11 1 0 0.722650 3.046115 -2.091947 12 1 0 0.114111 2.892100 0.817231 13 1 0 -1.444334 -0.525160 0.568525 14 1 0 -0.115392 0.400219 1.373508 15 1 0 1.417021 -0.077119 -0.113368 16 1 0 0.342807 -1.081844 -1.165510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381874 0.000000 3 C 2.412851 1.382034 0.000000 4 C 3.222910 2.800834 2.135659 0.000000 5 C 2.801745 2.778839 2.800834 1.382034 0.000000 6 C 2.137655 2.801745 3.222910 2.412851 1.381874 7 H 1.074018 2.127802 3.376413 4.102233 3.404474 8 H 2.107145 1.076488 2.107641 3.336899 3.141206 9 H 3.337523 3.141206 3.336899 2.107641 1.076488 10 H 2.419083 3.256843 3.470090 2.710736 2.121346 11 H 2.566463 3.404474 4.102233 3.376413 2.127802 12 H 1.074308 2.121346 2.710736 3.470090 3.256843 13 H 3.377094 2.128717 1.074020 2.569603 3.409092 14 H 2.707579 2.120133 1.074342 2.413884 3.251893 15 H 3.465253 3.251893 2.413884 1.074342 2.120133 16 H 4.105996 3.409092 2.569603 1.074020 2.128717 6 7 8 9 10 6 C 0.000000 7 H 2.566463 0.000000 8 H 3.337523 2.424482 0.000000 9 H 2.107145 3.720649 3.133808 0.000000 10 H 1.074308 2.976132 4.022618 3.048677 0.000000 11 H 1.074018 2.541673 3.720649 2.424482 1.808769 12 H 2.419083 1.808769 3.048677 4.022618 2.197653 13 H 4.105996 4.247659 2.427286 3.726652 4.446999 14 H 3.465253 3.761850 3.048476 4.018668 3.373403 15 H 2.707579 4.439872 4.018668 3.048476 2.563511 16 H 3.377094 4.952569 3.726652 2.427286 3.764077 11 12 13 14 15 11 H 0.000000 12 H 2.976132 0.000000 13 H 4.952569 3.764077 0.000000 14 H 4.439872 2.563511 1.808428 0.000000 15 H 3.761850 3.373403 2.975411 2.187908 0.000000 16 H 4.247659 4.446999 2.551597 2.975411 1.808428 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178550 1.206321 1.068827 2 6 0 -0.414101 -0.000145 1.389419 3 6 0 0.178550 -1.206529 1.067829 4 6 0 0.178550 -1.206529 -1.067829 5 6 0 -0.414101 -0.000145 -1.389419 6 6 0 0.178550 1.206321 -1.068827 7 1 0 -0.343092 2.123162 1.270837 8 1 0 -1.475858 0.000123 1.566904 9 1 0 -1.475858 0.000123 -1.566904 10 1 0 1.249668 1.283417 -1.098826 11 1 0 -0.343092 2.123162 -1.270837 12 1 0 1.249668 1.283417 1.098826 13 1 0 -0.338761 -2.124492 1.275799 14 1 0 1.250052 -1.280089 1.093954 15 1 0 1.250052 -1.280089 -1.093954 16 1 0 -0.338761 -2.124492 -1.275799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339478 3.7646641 2.3825699 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8746234937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000077 Ang= 0.01 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602794725 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000625336 -0.000171962 -0.000139629 2 6 0.000425494 0.000194015 0.000235344 3 6 -0.000203284 0.000186048 0.000080652 4 6 0.000129800 0.000082294 -0.000242534 5 6 0.000291365 0.000235795 0.000365487 6 6 -0.000197280 -0.000305299 -0.000554964 7 1 -0.000064554 0.000067257 0.000286047 8 1 0.000144100 -0.000055632 0.000003820 9 1 -0.000010645 -0.000007430 0.000153967 10 1 -0.000192984 -0.000078840 0.000141956 11 1 0.000291644 -0.000043696 -0.000059566 12 1 0.000107400 -0.000172408 -0.000149502 13 1 0.000026707 0.000029186 -0.000059113 14 1 -0.000116945 0.000018945 0.000039693 15 1 0.000041369 -0.000030369 -0.000113916 16 1 -0.000046850 0.000052098 0.000012258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625336 RMS 0.000203644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480839 RMS 0.000118118 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16788 0.00600 0.01423 0.01429 0.01764 Eigenvalues --- 0.02064 0.04141 0.04977 0.05320 0.06285 Eigenvalues --- 0.06367 0.06466 0.06654 0.06858 0.07216 Eigenvalues --- 0.07879 0.07940 0.08199 0.08286 0.08698 Eigenvalues --- 0.09571 0.09893 0.13482 0.14967 0.14969 Eigenvalues --- 0.15931 0.19266 0.24651 0.36024 0.36030 Eigenvalues --- 0.36030 0.36061 0.36063 0.36063 0.36105 Eigenvalues --- 0.36242 0.36367 0.37235 0.39341 0.39838 Eigenvalues --- 0.41579 0.495831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.66040 -0.49591 -0.18307 -0.18307 0.16769 R13 D36 D20 D35 D17 1 0.16769 -0.12632 0.12632 -0.10763 0.10763 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.16769 -0.00013 -0.16788 2 R2 -0.58006 -0.49591 0.00000 0.00600 3 R3 0.00415 -0.00254 0.00000 0.01423 4 R4 0.00345 -0.00145 -0.00017 0.01429 5 R5 -0.06465 -0.18307 -0.00008 0.01764 6 R6 0.00000 0.02110 0.00000 0.02064 7 R7 0.57897 0.66040 0.00000 0.04141 8 R8 -0.00417 -0.00530 0.00013 0.04977 9 R9 -0.00347 -0.00484 0.00000 0.05320 10 R10 -0.06465 -0.18307 0.00000 0.06285 11 R11 -0.00347 -0.00484 0.00009 0.06367 12 R12 -0.00417 -0.00530 0.00000 0.06466 13 R13 0.06452 0.16769 0.00000 0.06654 14 R14 0.00000 0.02110 0.00014 0.06858 15 R15 0.00345 -0.00145 0.00000 0.07216 16 R16 0.00415 -0.00254 0.00000 0.07879 17 A1 0.10859 0.09425 0.00012 0.07940 18 A2 -0.04579 -0.04061 -0.00009 0.08199 19 A3 -0.02067 -0.01588 0.00000 0.08286 20 A4 0.04625 -0.01958 0.00000 0.08698 21 A5 0.00837 0.04198 -0.00003 0.09571 22 A6 -0.01832 -0.00310 0.00009 0.09893 23 A7 -0.00011 -0.04118 0.00044 0.13482 24 A8 -0.00988 0.02276 0.00000 0.14967 25 A9 0.00985 0.02284 0.00002 0.14969 26 A10 -0.10775 -0.10128 0.00000 0.15931 27 A11 0.04637 0.04484 0.00000 0.19266 28 A12 0.02058 0.02309 0.00049 0.24651 29 A13 -0.04618 -0.03098 0.00000 0.36024 30 A14 -0.00938 -0.02900 0.00000 0.36030 31 A15 0.01840 0.01577 0.00000 0.36030 32 A16 -0.10775 -0.10128 -0.00001 0.36061 33 A17 -0.00938 -0.02900 0.00000 0.36063 34 A18 -0.04618 -0.03098 0.00000 0.36063 35 A19 0.02058 0.02309 -0.00004 0.36105 36 A20 0.04637 0.04484 -0.00010 0.36242 37 A21 0.01840 0.01577 0.00000 0.36367 38 A22 -0.00011 -0.04118 -0.00029 0.37235 39 A23 0.00985 0.02284 0.00000 0.39341 40 A24 -0.00988 0.02276 0.00011 0.39838 41 A25 0.10859 0.09425 0.00000 0.41579 42 A26 0.00837 0.04198 -0.00075 0.49583 43 A27 0.04625 -0.01958 0.000001000.00000 44 A28 -0.02067 -0.01588 0.000001000.00000 45 A29 -0.04579 -0.04061 0.000001000.00000 46 A30 -0.01832 -0.00310 0.000001000.00000 47 D1 0.05381 0.07959 0.000001000.00000 48 D2 0.05221 0.06089 0.000001000.00000 49 D3 0.16553 0.10191 0.000001000.00000 50 D4 0.16394 0.08321 0.000001000.00000 51 D5 -0.01442 -0.02165 0.000001000.00000 52 D6 -0.01602 -0.04035 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00046 -0.01190 0.000001000.00000 55 D9 0.01170 -0.01580 0.000001000.00000 56 D10 -0.01170 0.01580 0.000001000.00000 57 D11 -0.01124 0.00390 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00046 0.01190 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01124 -0.00390 0.000001000.00000 62 D16 0.05545 0.01914 0.000001000.00000 63 D17 0.16671 0.10763 0.000001000.00000 64 D18 -0.01306 -0.06801 0.000001000.00000 65 D19 0.05301 0.03783 0.000001000.00000 66 D20 0.16427 0.12632 0.000001000.00000 67 D21 -0.01550 -0.04932 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00075 -0.00126 0.000001000.00000 70 D24 0.01189 0.00451 0.000001000.00000 71 D25 -0.01189 -0.00451 0.000001000.00000 72 D26 -0.01115 -0.00577 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00075 0.00126 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01115 0.00577 0.000001000.00000 77 D31 -0.05545 -0.01914 0.000001000.00000 78 D32 -0.05301 -0.03783 0.000001000.00000 79 D33 0.01306 0.06801 0.000001000.00000 80 D34 0.01550 0.04932 0.000001000.00000 81 D35 -0.16671 -0.10763 0.000001000.00000 82 D36 -0.16427 -0.12632 0.000001000.00000 83 D37 -0.05381 -0.07959 0.000001000.00000 84 D38 0.01442 0.02165 0.000001000.00000 85 D39 -0.16553 -0.10191 0.000001000.00000 86 D40 -0.05221 -0.06089 0.000001000.00000 87 D41 0.01602 0.04035 0.000001000.00000 88 D42 -0.16394 -0.08321 0.000001000.00000 RFO step: Lambda0=1.043452337D-07 Lambda=-7.39568803D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159643 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 ClnCor: largest displacement from symmetrization is 3.28D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 -0.00048 0.00000 -0.00112 -0.00112 2.61025 R2 4.03958 0.00030 0.00000 0.00200 0.00200 4.04159 R3 2.02960 -0.00003 0.00000 -0.00011 -0.00011 2.02949 R4 2.03015 -0.00006 0.00000 -0.00012 -0.00012 2.03002 R5 2.61167 -0.00026 0.00000 -0.00081 -0.00081 2.61086 R6 2.03427 -0.00012 0.00000 -0.00012 -0.00012 2.03415 R7 4.03581 0.00014 0.00000 0.00190 0.00190 4.03771 R8 2.02960 -0.00004 0.00000 -0.00010 -0.00010 2.02950 R9 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03012 R10 2.61167 -0.00026 0.00000 -0.00081 -0.00081 2.61086 R11 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03012 R12 2.02960 -0.00004 0.00000 -0.00010 -0.00010 2.02950 R13 2.61136 -0.00048 0.00000 -0.00112 -0.00112 2.61025 R14 2.03427 -0.00012 0.00000 -0.00012 -0.00012 2.03415 R15 2.03015 -0.00006 0.00000 -0.00012 -0.00012 2.03002 R16 2.02960 -0.00003 0.00000 -0.00011 -0.00011 2.02949 A1 1.80493 -0.00002 0.00000 0.00008 0.00008 1.80500 A2 2.08674 0.00003 0.00000 0.00061 0.00061 2.08735 A3 2.07576 -0.00005 0.00000 -0.00079 -0.00079 2.07497 A4 1.76001 0.00018 0.00000 0.00217 0.00217 1.76218 A5 1.59872 -0.00013 0.00000 -0.00182 -0.00182 1.59691 A6 2.00175 0.00001 0.00000 -0.00012 -0.00012 2.00163 A7 2.12258 0.00015 0.00000 0.00031 0.00031 2.12289 A8 2.04996 -0.00008 0.00000 0.00050 0.00050 2.05046 A9 2.05053 -0.00007 0.00000 0.00025 0.00025 2.05077 A10 1.80564 -0.00001 0.00000 0.00007 0.00007 1.80571 A11 2.08802 -0.00001 0.00000 -0.00033 -0.00033 2.08769 A12 2.07351 -0.00002 0.00000 0.00029 0.00029 2.07380 A13 1.76566 0.00000 0.00000 -0.00046 -0.00046 1.76520 A14 1.59512 0.00004 0.00000 0.00063 0.00063 1.59574 A15 2.00111 0.00001 0.00000 -0.00006 -0.00006 2.00105 A16 1.80564 -0.00001 0.00000 0.00007 0.00007 1.80571 A17 1.59512 0.00004 0.00000 0.00063 0.00063 1.59574 A18 1.76566 0.00000 0.00000 -0.00046 -0.00046 1.76520 A19 2.07351 -0.00002 0.00000 0.00029 0.00029 2.07380 A20 2.08802 -0.00001 0.00000 -0.00033 -0.00033 2.08769 A21 2.00111 0.00001 0.00000 -0.00006 -0.00006 2.00105 A22 2.12258 0.00015 0.00000 0.00031 0.00031 2.12289 A23 2.05053 -0.00007 0.00000 0.00025 0.00025 2.05077 A24 2.04996 -0.00008 0.00000 0.00050 0.00050 2.05046 A25 1.80493 -0.00002 0.00000 0.00008 0.00008 1.80500 A26 1.59872 -0.00013 0.00000 -0.00182 -0.00182 1.59691 A27 1.76001 0.00018 0.00000 0.00217 0.00217 1.76218 A28 2.07576 -0.00005 0.00000 -0.00079 -0.00079 2.07497 A29 2.08674 0.00003 0.00000 0.00061 0.00061 2.08735 A30 2.00175 0.00001 0.00000 -0.00012 -0.00012 2.00163 D1 1.12882 -0.00006 0.00000 -0.00032 -0.00032 1.12850 D2 -1.63794 -0.00004 0.00000 -0.00355 -0.00355 -1.64149 D3 3.06529 0.00017 0.00000 0.00272 0.00272 3.06801 D4 0.29853 0.00018 0.00000 -0.00051 -0.00051 0.29802 D5 -0.60737 0.00013 0.00000 0.00206 0.00206 -0.60531 D6 2.90906 0.00015 0.00000 -0.00117 -0.00117 2.90788 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09926 0.00010 0.00000 0.00134 0.00134 -2.09791 D9 2.16771 0.00010 0.00000 0.00161 0.00161 2.16932 D10 -2.16771 -0.00010 0.00000 -0.00161 -0.00161 -2.16932 D11 2.01622 0.00000 0.00000 -0.00027 -0.00027 2.01595 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09926 -0.00010 0.00000 -0.00134 -0.00134 2.09791 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01622 0.00000 0.00000 0.00027 0.00027 -2.01595 D16 -1.12918 0.00005 0.00000 0.00033 0.00033 -1.12886 D17 -3.07380 0.00005 0.00000 0.00101 0.00101 -3.07279 D18 0.60239 0.00009 0.00000 0.00121 0.00121 0.60360 D19 1.63746 0.00003 0.00000 0.00361 0.00361 1.64107 D20 -0.30715 0.00004 0.00000 0.00429 0.00429 -0.30286 D21 -2.91415 0.00008 0.00000 0.00449 0.00449 -2.90965 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09597 -0.00001 0.00000 0.00050 0.00050 2.09647 D24 -2.17178 0.00001 0.00000 0.00053 0.00053 -2.17125 D25 2.17178 -0.00001 0.00000 -0.00053 -0.00053 2.17125 D26 -2.01543 -0.00002 0.00000 -0.00003 -0.00003 -2.01546 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09597 0.00001 0.00000 -0.00050 -0.00050 -2.09647 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01543 0.00002 0.00000 0.00003 0.00003 2.01546 D31 1.12918 -0.00005 0.00000 -0.00033 -0.00033 1.12886 D32 -1.63746 -0.00003 0.00000 -0.00361 -0.00361 -1.64107 D33 -0.60239 -0.00009 0.00000 -0.00121 -0.00121 -0.60360 D34 2.91415 -0.00008 0.00000 -0.00449 -0.00449 2.90965 D35 3.07380 -0.00005 0.00000 -0.00101 -0.00101 3.07279 D36 0.30715 -0.00004 0.00000 -0.00429 -0.00429 0.30286 D37 -1.12882 0.00006 0.00000 0.00032 0.00032 -1.12850 D38 0.60737 -0.00013 0.00000 -0.00206 -0.00206 0.60531 D39 -3.06529 -0.00017 0.00000 -0.00272 -0.00272 -3.06801 D40 1.63794 0.00004 0.00000 0.00355 0.00355 1.64149 D41 -2.90906 -0.00015 0.00000 0.00117 0.00117 -2.90788 D42 -0.29853 -0.00018 0.00000 0.00051 0.00051 -0.29802 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.006286 0.001800 NO RMS Displacement 0.001597 0.001200 NO Predicted change in Energy=-3.645591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631080 2.713098 0.063321 2 6 0 -1.384217 1.557118 0.129920 3 6 0 -0.849144 0.369151 0.589556 4 6 0 0.647377 -0.097007 -0.862495 5 6 0 0.562778 0.950641 -1.759218 6 6 0 0.866878 2.246493 -1.390125 7 1 0 -1.059182 3.601278 -0.362421 8 1 0 -2.262134 1.499795 -0.490296 9 1 0 -0.061738 0.814385 -2.625305 10 1 0 1.651767 2.411943 -0.675582 11 1 0 0.724945 3.045533 -2.093531 12 1 0 0.114522 2.890786 0.815983 13 1 0 -1.444440 -0.524478 0.568207 14 1 0 -0.116158 0.400639 1.374311 15 1 0 1.417900 -0.077211 -0.114161 16 1 0 0.342712 -1.081165 -1.165838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381282 0.000000 3 C 2.412171 1.381606 0.000000 4 C 3.223086 2.801499 2.136663 0.000000 5 C 2.802357 2.779829 2.801499 1.381606 0.000000 6 C 2.138715 2.802357 3.223086 2.412171 1.381282 7 H 1.073960 2.127590 3.375948 4.103624 3.407004 8 H 2.106877 1.076425 2.107363 3.339696 3.145134 9 H 3.340354 3.145134 3.339696 2.107363 1.076425 10 H 2.418277 3.255266 3.468159 2.708979 2.120276 11 H 2.569304 3.407004 4.103624 3.375948 2.127590 12 H 1.074242 2.120276 2.708979 3.468159 3.255266 13 H 3.376146 2.128089 1.073967 2.570086 3.409077 14 H 2.707639 2.119888 1.074291 2.415355 3.253070 15 H 3.466359 3.253070 2.415355 1.074291 2.119888 16 H 4.105549 3.409077 2.570086 1.073967 2.128089 6 7 8 9 10 6 C 0.000000 7 H 2.569304 0.000000 8 H 3.340354 2.424804 0.000000 9 H 2.106877 3.725897 3.141623 0.000000 10 H 1.074242 2.976883 4.023054 3.047903 0.000000 11 H 1.073960 2.547293 3.725897 2.424804 1.808595 12 H 2.418277 1.808595 3.047903 4.023054 2.194807 13 H 4.105549 4.246923 2.426259 3.728664 4.444781 14 H 3.466359 3.761598 3.047969 4.021328 3.372383 15 H 2.707639 4.441716 4.021328 3.047969 2.562377 16 H 3.376146 4.953388 3.728664 2.426259 3.762417 11 12 13 14 15 11 H 0.000000 12 H 2.976883 0.000000 13 H 4.953388 3.762417 0.000000 14 H 4.441716 2.562377 1.808308 0.000000 15 H 3.761598 3.372383 2.976351 2.190257 0.000000 16 H 4.246923 4.444781 2.551612 2.976351 1.808308 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178341 1.206017 1.069358 2 6 0 -0.413825 -0.000019 1.389915 3 6 0 0.178341 -1.206153 1.068332 4 6 0 0.178341 -1.206153 -1.068332 5 6 0 -0.413825 -0.000019 -1.389915 6 6 0 0.178341 1.206017 -1.069358 7 1 0 -0.341746 2.123168 1.273646 8 1 0 -1.474942 0.000143 1.570811 9 1 0 -1.474942 0.000143 -1.570811 10 1 0 1.249534 1.281872 -1.097403 11 1 0 -0.341746 2.123168 -1.273646 12 1 0 1.249534 1.281872 1.097403 13 1 0 -0.339702 -2.123753 1.275806 14 1 0 1.249720 -1.280504 1.095128 15 1 0 1.249720 -1.280504 -1.095128 16 1 0 -0.339702 -2.123753 -1.275806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5367550 3.7616778 2.3817555 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8775102486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000110 Ang= 0.01 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602798607 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381783 0.000180804 0.000035063 2 6 -0.000065207 0.000230644 0.000151403 3 6 -0.000007398 -0.000246122 0.000098159 4 6 0.000018086 -0.000254061 0.000073432 5 6 0.000213388 0.000143863 -0.000118913 6 6 0.000081428 0.000036517 -0.000414384 7 1 -0.000032372 0.000064804 0.000150480 8 1 0.000190016 -0.000081712 -0.000148563 9 1 -0.000162813 0.000028193 0.000193781 10 1 -0.000143463 -0.000007517 0.000155853 11 1 0.000162446 0.000004119 -0.000038549 12 1 0.000143362 -0.000096861 -0.000122448 13 1 0.000000311 -0.000011972 0.000000251 14 1 0.000002609 0.000007282 -0.000018354 15 1 -0.000015197 0.000012829 -0.000001076 16 1 -0.000003414 -0.000010811 0.000003866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414384 RMS 0.000139721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239558 RMS 0.000073846 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16628 0.00600 0.01422 0.01500 0.02061 Eigenvalues --- 0.02268 0.04138 0.04639 0.05317 0.05998 Eigenvalues --- 0.06289 0.06467 0.06600 0.06655 0.07243 Eigenvalues --- 0.07649 0.07876 0.08129 0.08287 0.08701 Eigenvalues --- 0.09585 0.09955 0.12685 0.14983 0.14986 Eigenvalues --- 0.15931 0.19265 0.24013 0.36024 0.36030 Eigenvalues --- 0.36030 0.36060 0.36063 0.36063 0.36103 Eigenvalues --- 0.36231 0.36367 0.37070 0.39344 0.39830 Eigenvalues --- 0.41580 0.500801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.64233 -0.51858 -0.18026 -0.18026 0.17143 R13 A10 A16 D35 D17 1 0.17143 -0.10200 -0.10200 -0.10104 0.10104 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 0.17143 -0.00025 -0.16628 2 R2 -0.57988 -0.51858 0.00000 0.00600 3 R3 0.00415 -0.00196 0.00000 0.01422 4 R4 0.00345 -0.00103 0.00015 0.01500 5 R5 -0.06464 -0.18026 0.00000 0.02061 6 R6 0.00000 0.02130 -0.00001 0.02268 7 R7 0.57910 0.64233 0.00000 0.04138 8 R8 -0.00417 -0.00499 0.00017 0.04639 9 R9 -0.00347 -0.00457 0.00000 0.05317 10 R10 -0.06464 -0.18026 -0.00017 0.05998 11 R11 -0.00347 -0.00457 0.00000 0.06289 12 R12 -0.00417 -0.00499 0.00000 0.06467 13 R13 0.06455 0.17143 -0.00005 0.06600 14 R14 0.00000 0.02130 0.00000 0.06655 15 R15 0.00345 -0.00103 0.00005 0.07243 16 R16 0.00415 -0.00196 0.00013 0.07649 17 A1 0.10850 0.09442 0.00000 0.07876 18 A2 -0.04600 -0.04495 -0.00007 0.08129 19 A3 -0.02057 -0.01376 0.00000 0.08287 20 A4 0.04617 -0.02998 0.00000 0.08701 21 A5 0.00855 0.05915 0.00002 0.09585 22 A6 -0.01832 -0.00390 -0.00002 0.09955 23 A7 -0.00007 -0.04395 0.00026 0.12685 24 A8 -0.00991 0.01932 0.00000 0.14983 25 A9 0.00988 0.02121 -0.00001 0.14986 26 A10 -0.10790 -0.10200 0.00000 0.15931 27 A11 0.04634 0.04569 0.00000 0.19265 28 A12 0.02063 0.01883 0.00035 0.24013 29 A13 -0.04619 -0.02723 0.00000 0.36024 30 A14 -0.00922 -0.02337 0.00000 0.36030 31 A15 0.01842 0.01476 0.00000 0.36030 32 A16 -0.10790 -0.10200 -0.00001 0.36060 33 A17 -0.00922 -0.02337 0.00000 0.36063 34 A18 -0.04619 -0.02723 0.00000 0.36063 35 A19 0.02063 0.01883 0.00000 0.36103 36 A20 0.04634 0.04569 0.00000 0.36231 37 A21 0.01842 0.01476 0.00000 0.36367 38 A22 -0.00007 -0.04395 -0.00014 0.37070 39 A23 0.00988 0.02121 0.00000 0.39344 40 A24 -0.00991 0.01932 0.00013 0.39830 41 A25 0.10850 0.09442 0.00000 0.41580 42 A26 0.00855 0.05915 0.00029 0.50080 43 A27 0.04617 -0.02998 0.000001000.00000 44 A28 -0.02057 -0.01376 0.000001000.00000 45 A29 -0.04600 -0.04495 0.000001000.00000 46 A30 -0.01832 -0.00390 0.000001000.00000 47 D1 0.05403 0.08194 0.000001000.00000 48 D2 0.05232 0.08721 0.000001000.00000 49 D3 0.16570 0.08946 0.000001000.00000 50 D4 0.16399 0.09474 0.000001000.00000 51 D5 -0.01422 -0.04035 0.000001000.00000 52 D6 -0.01593 -0.03507 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00059 -0.01886 0.000001000.00000 55 D9 0.01184 -0.02465 0.000001000.00000 56 D10 -0.01184 0.02465 0.000001000.00000 57 D11 -0.01124 0.00579 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00059 0.01886 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01124 -0.00579 0.000001000.00000 62 D16 0.05521 0.01719 0.000001000.00000 63 D17 0.16653 0.10104 0.000001000.00000 64 D18 -0.01326 -0.06517 0.000001000.00000 65 D19 0.05291 0.01153 0.000001000.00000 66 D20 0.16422 0.09537 0.000001000.00000 67 D21 -0.01556 -0.07084 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00071 -0.00429 0.000001000.00000 70 D24 0.01189 0.00218 0.000001000.00000 71 D25 -0.01189 -0.00218 0.000001000.00000 72 D26 -0.01117 -0.00647 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00071 0.00429 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01117 0.00647 0.000001000.00000 77 D31 -0.05521 -0.01719 0.000001000.00000 78 D32 -0.05291 -0.01153 0.000001000.00000 79 D33 0.01326 0.06517 0.000001000.00000 80 D34 0.01556 0.07084 0.000001000.00000 81 D35 -0.16653 -0.10104 0.000001000.00000 82 D36 -0.16422 -0.09537 0.000001000.00000 83 D37 -0.05403 -0.08194 0.000001000.00000 84 D38 0.01422 0.04035 0.000001000.00000 85 D39 -0.16570 -0.08946 0.000001000.00000 86 D40 -0.05232 -0.08721 0.000001000.00000 87 D41 0.01593 0.03507 0.000001000.00000 88 D42 -0.16399 -0.09474 0.000001000.00000 RFO step: Lambda0=3.872644633D-07 Lambda=-4.15930399D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073287 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61025 0.00003 0.00000 0.00009 0.00009 2.61034 R2 4.04159 0.00024 0.00000 0.00389 0.00389 4.04547 R3 2.02949 0.00001 0.00000 -0.00006 -0.00006 2.02943 R4 2.03002 0.00000 0.00000 -0.00004 -0.00004 2.02998 R5 2.61086 0.00023 0.00000 0.00008 0.00008 2.61094 R6 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R7 4.03771 -0.00002 0.00000 0.00420 0.00420 4.04191 R8 2.02950 0.00001 0.00000 -0.00005 -0.00005 2.02946 R9 2.03012 -0.00001 0.00000 -0.00004 -0.00004 2.03007 R10 2.61086 0.00023 0.00000 0.00008 0.00008 2.61094 R11 2.03012 -0.00001 0.00000 -0.00004 -0.00004 2.03007 R12 2.02950 0.00001 0.00000 -0.00005 -0.00005 2.02946 R13 2.61025 0.00003 0.00000 0.00009 0.00009 2.61034 R14 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R15 2.03002 0.00000 0.00000 -0.00004 -0.00004 2.02998 R16 2.02949 0.00001 0.00000 -0.00006 -0.00006 2.02943 A1 1.80500 -0.00006 0.00000 -0.00076 -0.00076 1.80424 A2 2.08735 0.00003 0.00000 0.00065 0.00065 2.08801 A3 2.07497 0.00000 0.00000 0.00011 0.00011 2.07508 A4 1.76218 0.00010 0.00000 0.00025 0.00025 1.76244 A5 1.59691 -0.00010 0.00000 -0.00166 -0.00166 1.59524 A6 2.00163 0.00000 0.00000 0.00031 0.00031 2.00194 A7 2.12289 0.00019 0.00000 0.00030 0.00030 2.12319 A8 2.05046 -0.00009 0.00000 0.00015 0.00015 2.05061 A9 2.05077 -0.00011 0.00000 -0.00009 -0.00009 2.05068 A10 1.80571 -0.00002 0.00000 -0.00082 -0.00082 1.80489 A11 2.08769 0.00001 0.00000 0.00035 0.00035 2.08803 A12 2.07380 0.00000 0.00000 0.00051 0.00051 2.07431 A13 1.76520 0.00000 0.00000 -0.00120 -0.00120 1.76401 A14 1.59574 0.00001 0.00000 -0.00049 -0.00048 1.59526 A15 2.00105 0.00000 0.00000 0.00045 0.00045 2.00151 A16 1.80571 -0.00002 0.00000 -0.00082 -0.00082 1.80489 A17 1.59574 0.00001 0.00000 -0.00049 -0.00048 1.59526 A18 1.76520 0.00000 0.00000 -0.00120 -0.00120 1.76401 A19 2.07380 0.00000 0.00000 0.00051 0.00051 2.07431 A20 2.08769 0.00001 0.00000 0.00035 0.00035 2.08803 A21 2.00105 0.00000 0.00000 0.00045 0.00045 2.00151 A22 2.12289 0.00019 0.00000 0.00030 0.00030 2.12319 A23 2.05077 -0.00011 0.00000 -0.00009 -0.00009 2.05068 A24 2.05046 -0.00009 0.00000 0.00015 0.00015 2.05061 A25 1.80500 -0.00006 0.00000 -0.00076 -0.00076 1.80424 A26 1.59691 -0.00010 0.00000 -0.00166 -0.00166 1.59524 A27 1.76218 0.00010 0.00000 0.00025 0.00025 1.76244 A28 2.07497 0.00000 0.00000 0.00011 0.00011 2.07508 A29 2.08735 0.00003 0.00000 0.00065 0.00065 2.08801 A30 2.00163 0.00000 0.00000 0.00031 0.00031 2.00194 D1 1.12850 -0.00003 0.00000 0.00151 0.00151 1.13001 D2 -1.64149 0.00002 0.00000 0.00043 0.00043 -1.64106 D3 3.06801 0.00007 0.00000 0.00160 0.00160 3.06961 D4 0.29802 0.00012 0.00000 0.00052 0.00052 0.29854 D5 -0.60531 0.00012 0.00000 0.00390 0.00390 -0.60140 D6 2.90788 0.00017 0.00000 0.00283 0.00283 2.91071 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09791 0.00004 0.00000 0.00050 0.00050 -2.09742 D9 2.16932 0.00005 0.00000 0.00053 0.00053 2.16984 D10 -2.16932 -0.00005 0.00000 -0.00053 -0.00053 -2.16984 D11 2.01595 -0.00001 0.00000 -0.00003 -0.00003 2.01592 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09791 -0.00004 0.00000 -0.00050 -0.00050 2.09742 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01595 0.00001 0.00000 0.00003 0.00003 -2.01592 D16 -1.12886 0.00001 0.00000 -0.00148 -0.00148 -1.13033 D17 -3.07279 0.00003 0.00000 0.00043 0.00043 -3.07236 D18 0.60360 0.00001 0.00000 -0.00238 -0.00238 0.60122 D19 1.64107 -0.00004 0.00000 -0.00035 -0.00035 1.64072 D20 -0.30286 -0.00002 0.00000 0.00155 0.00155 -0.30131 D21 -2.90965 -0.00004 0.00000 -0.00125 -0.00125 -2.91091 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09647 -0.00001 0.00000 0.00025 0.00025 2.09672 D24 -2.17125 0.00000 0.00000 0.00046 0.00046 -2.17079 D25 2.17125 0.00000 0.00000 -0.00046 -0.00046 2.17079 D26 -2.01546 0.00000 0.00000 -0.00021 -0.00021 -2.01567 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09647 0.00001 0.00000 -0.00025 -0.00025 -2.09672 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01546 0.00000 0.00000 0.00021 0.00021 2.01567 D31 1.12886 -0.00001 0.00000 0.00148 0.00148 1.13033 D32 -1.64107 0.00004 0.00000 0.00035 0.00035 -1.64072 D33 -0.60360 -0.00001 0.00000 0.00238 0.00238 -0.60122 D34 2.90965 0.00004 0.00000 0.00125 0.00125 2.91091 D35 3.07279 -0.00003 0.00000 -0.00043 -0.00043 3.07236 D36 0.30286 0.00002 0.00000 -0.00155 -0.00155 0.30131 D37 -1.12850 0.00003 0.00000 -0.00151 -0.00151 -1.13001 D38 0.60531 -0.00012 0.00000 -0.00390 -0.00390 0.60140 D39 -3.06801 -0.00007 0.00000 -0.00160 -0.00160 -3.06961 D40 1.64149 -0.00002 0.00000 -0.00043 -0.00043 1.64106 D41 -2.90788 -0.00017 0.00000 -0.00283 -0.00283 -2.91071 D42 -0.29802 -0.00012 0.00000 -0.00052 -0.00052 -0.29854 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.002394 0.001800 NO RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-1.885729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631868 2.713551 0.063876 2 6 0 -1.384460 1.557112 0.129695 3 6 0 -0.849751 0.369379 0.590492 4 6 0 0.648327 -0.097263 -0.863070 5 6 0 0.562557 0.950628 -1.759465 6 6 0 0.867530 2.246497 -1.390967 7 1 0 -1.059722 3.602065 -0.361333 8 1 0 -2.261999 1.499337 -0.491053 9 1 0 -0.062597 0.814237 -2.625098 10 1 0 1.651159 2.411766 -0.675034 11 1 0 0.726211 3.045758 -2.094195 12 1 0 0.114978 2.890277 0.815498 13 1 0 -1.444311 -0.524686 0.568180 14 1 0 -0.116390 0.400878 1.374865 15 1 0 1.418495 -0.077230 -0.114409 16 1 0 0.342625 -1.081306 -1.165655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381332 0.000000 3 C 2.412455 1.381650 0.000000 4 C 3.224718 2.802635 2.138886 0.000000 5 C 2.803413 2.779861 2.802635 1.381650 0.000000 6 C 2.140771 2.803413 3.224718 2.412455 1.381332 7 H 1.073927 2.128003 3.376435 4.105387 3.408326 8 H 2.107033 1.076448 2.107365 3.340288 3.144530 9 H 3.340965 3.144530 3.340288 2.107365 1.076448 10 H 2.418528 3.254689 3.468061 2.708552 2.120370 11 H 2.571383 3.408326 4.105387 3.376435 2.128003 12 H 1.074219 2.120370 2.708552 3.468061 3.254689 13 H 3.376473 2.128318 1.073942 2.571050 3.409106 14 H 2.707927 2.120219 1.074268 2.416875 3.253800 15 H 3.467598 3.253800 2.416875 1.074268 2.120219 16 H 4.106376 3.409106 2.571050 1.073942 2.128318 6 7 8 9 10 6 C 0.000000 7 H 2.571383 0.000000 8 H 3.340965 2.425647 0.000000 9 H 2.107033 3.727047 3.140204 0.000000 10 H 1.074219 2.977263 4.022335 3.048246 0.000000 11 H 1.073927 2.549872 3.727047 2.425647 1.808727 12 H 2.418528 1.808727 3.048246 4.022335 2.193288 13 H 4.106376 4.247585 2.426368 3.728119 4.444127 14 H 3.467598 3.761896 3.048262 4.021624 3.371941 15 H 2.707927 4.442943 4.021624 3.048262 2.561939 16 H 3.376473 4.954541 3.728119 2.426368 3.762249 11 12 13 14 15 11 H 0.000000 12 H 2.977263 0.000000 13 H 4.954541 3.762249 0.000000 14 H 4.442943 2.561939 1.808530 0.000000 15 H 3.761896 3.371941 2.976878 2.191437 0.000000 16 H 4.247585 4.444127 2.551304 2.976878 1.808530 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178446 1.206187 1.070386 2 6 0 -0.414109 0.000016 1.389930 3 6 0 0.178446 -1.206268 1.069443 4 6 0 0.178446 -1.206268 -1.069443 5 6 0 -0.414109 0.000016 -1.389930 6 6 0 0.178446 1.206187 -1.070386 7 1 0 -0.340919 2.123649 1.274936 8 1 0 -1.475372 0.000054 1.570102 9 1 0 -1.475372 0.000054 -1.570102 10 1 0 1.249716 1.281280 -1.096644 11 1 0 -0.340919 2.123649 -1.274936 12 1 0 1.249716 1.281280 1.096644 13 1 0 -0.339932 -2.123936 1.275652 14 1 0 1.249813 -1.280658 1.095718 15 1 0 1.249813 -1.280658 -1.095718 16 1 0 -0.339932 -2.123936 -1.275652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355161 3.7582648 2.3802822 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8295332231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000045 Ang= 0.01 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602800999 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301052 -0.000032832 -0.000055371 2 6 0.000015567 0.000245441 0.000264417 3 6 0.000090993 -0.000163643 -0.000163178 4 6 -0.000203635 -0.000071869 0.000122694 5 6 0.000327021 0.000148425 -0.000037781 6 6 -0.000068428 -0.000105293 -0.000281082 7 1 -0.000039902 0.000041907 0.000110165 8 1 0.000189932 -0.000052114 -0.000106653 9 1 -0.000113872 0.000042519 0.000188123 10 1 -0.000065949 -0.000021292 0.000067260 11 1 0.000116928 -0.000006944 -0.000042005 12 1 0.000056278 -0.000059364 -0.000051334 13 1 -0.000030275 0.000013598 0.000046213 14 1 -0.000024309 0.000020330 -0.000002762 15 1 0.000003125 0.000011784 -0.000029381 16 1 0.000047578 -0.000010653 -0.000029326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327021 RMS 0.000123506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168983 RMS 0.000057525 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16422 0.00600 0.01424 0.01609 0.02060 Eigenvalues --- 0.02532 0.03423 0.04133 0.05314 0.05610 Eigenvalues --- 0.06293 0.06464 0.06564 0.06648 0.07253 Eigenvalues --- 0.07654 0.07876 0.08150 0.08287 0.08702 Eigenvalues --- 0.09573 0.09972 0.12858 0.14989 0.14995 Eigenvalues --- 0.15918 0.19259 0.23984 0.36023 0.36030 Eigenvalues --- 0.36030 0.36060 0.36063 0.36063 0.36105 Eigenvalues --- 0.36230 0.36367 0.37064 0.39346 0.39810 Eigenvalues --- 0.41580 0.506031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61097 -0.55642 -0.17902 -0.17902 0.17451 R1 A25 A1 A16 A10 1 0.17451 0.10233 0.10233 -0.09526 -0.09526 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.17451 -0.00030 -0.16422 2 R2 -0.57976 -0.55642 0.00000 0.00600 3 R3 0.00415 -0.00086 0.00000 0.01424 4 R4 0.00345 -0.00025 0.00007 0.01609 5 R5 -0.06464 -0.17902 0.00000 0.02060 6 R6 0.00000 0.02063 -0.00005 0.02532 7 R7 0.57919 0.61097 0.00015 0.03423 8 R8 -0.00417 -0.00415 0.00000 0.04133 9 R9 -0.00346 -0.00399 0.00000 0.05314 10 R10 -0.06464 -0.17902 -0.00009 0.05610 11 R11 -0.00346 -0.00399 0.00000 0.06293 12 R12 -0.00417 -0.00415 0.00000 0.06464 13 R13 0.06457 0.17451 -0.00003 0.06564 14 R14 0.00000 0.02063 0.00000 0.06648 15 R15 0.00345 -0.00025 0.00001 0.07253 16 R16 0.00415 -0.00086 0.00002 0.07654 17 A1 0.10841 0.10233 0.00000 0.07876 18 A2 -0.04592 -0.05569 0.00000 0.08150 19 A3 -0.02037 -0.01126 0.00000 0.08287 20 A4 0.04611 -0.03853 0.00000 0.08702 21 A5 0.00863 0.08459 0.00000 0.09573 22 A6 -0.01820 -0.00725 -0.00004 0.09972 23 A7 -0.00005 -0.04214 0.00015 0.12858 24 A8 -0.00993 0.01399 0.00000 0.14989 25 A9 0.00990 0.01955 -0.00001 0.14995 26 A10 -0.10798 -0.09526 0.00000 0.15918 27 A11 0.04613 0.04233 0.00000 0.19259 28 A12 0.02049 0.01209 0.00030 0.23984 29 A13 -0.04615 -0.00781 -0.00001 0.36023 30 A14 -0.00911 -0.02030 0.00000 0.36030 31 A15 0.01830 0.00924 0.00000 0.36030 32 A16 -0.10798 -0.09526 0.00000 0.36060 33 A17 -0.00911 -0.02030 0.00000 0.36063 34 A18 -0.04615 -0.00781 0.00000 0.36063 35 A19 0.02049 0.01209 0.00001 0.36105 36 A20 0.04613 0.04233 -0.00002 0.36230 37 A21 0.01830 0.00924 0.00000 0.36367 38 A22 -0.00005 -0.04214 -0.00017 0.37064 39 A23 0.00990 0.01955 0.00000 0.39346 40 A24 -0.00993 0.01399 0.00010 0.39810 41 A25 0.10841 0.10233 0.00000 0.41580 42 A26 0.00863 0.08459 -0.00007 0.50603 43 A27 0.04611 -0.03853 0.000001000.00000 44 A28 -0.02037 -0.01126 0.000001000.00000 45 A29 -0.04592 -0.05569 0.000001000.00000 46 A30 -0.01820 -0.00725 0.000001000.00000 47 D1 0.05420 0.06583 0.000001000.00000 48 D2 0.05241 0.08727 0.000001000.00000 49 D3 0.16587 0.06324 0.000001000.00000 50 D4 0.16408 0.08469 0.000001000.00000 51 D5 -0.01412 -0.09218 0.000001000.00000 52 D6 -0.01591 -0.07074 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00065 -0.02979 0.000001000.00000 55 D9 0.01185 -0.03691 0.000001000.00000 56 D10 -0.01185 0.03691 0.000001000.00000 57 D11 -0.01119 0.00713 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00065 0.02979 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01119 -0.00713 0.000001000.00000 62 D16 0.05507 0.03393 0.000001000.00000 63 D17 0.16648 0.09045 0.000001000.00000 64 D18 -0.01342 -0.04305 0.000001000.00000 65 D19 0.05285 0.01136 0.000001000.00000 66 D20 0.16426 0.06788 0.000001000.00000 67 D21 -0.01564 -0.06562 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00069 -0.00917 0.000001000.00000 70 D24 0.01183 -0.00527 0.000001000.00000 71 D25 -0.01183 0.00527 0.000001000.00000 72 D26 -0.01114 -0.00390 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00069 0.00917 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01114 0.00390 0.000001000.00000 77 D31 -0.05507 -0.03393 0.000001000.00000 78 D32 -0.05285 -0.01136 0.000001000.00000 79 D33 0.01342 0.04305 0.000001000.00000 80 D34 0.01564 0.06562 0.000001000.00000 81 D35 -0.16648 -0.09045 0.000001000.00000 82 D36 -0.16426 -0.06788 0.000001000.00000 83 D37 -0.05420 -0.06583 0.000001000.00000 84 D38 0.01412 0.09218 0.000001000.00000 85 D39 -0.16587 -0.06324 0.000001000.00000 86 D40 -0.05241 -0.08727 0.000001000.00000 87 D41 0.01591 0.07074 0.000001000.00000 88 D42 -0.16408 -0.08469 0.000001000.00000 RFO step: Lambda0=5.353102180D-07 Lambda=-1.92543086D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058839 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00016 0.00000 0.00000 0.00000 2.61034 R2 4.04547 0.00017 0.00000 -0.00012 -0.00012 4.04535 R3 2.02943 0.00001 0.00000 0.00000 0.00000 2.02942 R4 2.02998 -0.00001 0.00000 -0.00002 -0.00002 2.02996 R5 2.61094 0.00006 0.00000 -0.00029 -0.00029 2.61065 R6 2.03419 -0.00009 0.00000 -0.00010 -0.00010 2.03409 R7 4.04191 -0.00011 0.00000 0.00178 0.00178 4.04369 R8 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R9 2.03007 -0.00002 0.00000 -0.00007 -0.00007 2.03000 R10 2.61094 0.00006 0.00000 -0.00029 -0.00029 2.61065 R11 2.03007 -0.00002 0.00000 -0.00007 -0.00007 2.03000 R12 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R13 2.61034 -0.00016 0.00000 0.00000 0.00000 2.61034 R14 2.03419 -0.00009 0.00000 -0.00010 -0.00010 2.03409 R15 2.02998 -0.00001 0.00000 -0.00002 -0.00002 2.02996 R16 2.02943 0.00001 0.00000 0.00000 0.00000 2.02942 A1 1.80424 -0.00004 0.00000 -0.00012 -0.00012 1.80412 A2 2.08801 0.00001 0.00000 0.00024 0.00024 2.08824 A3 2.07508 -0.00001 0.00000 -0.00034 -0.00034 2.07475 A4 1.76244 0.00008 0.00000 0.00062 0.00062 1.76306 A5 1.59524 -0.00004 0.00000 -0.00032 -0.00032 1.59492 A6 2.00194 0.00000 0.00000 -0.00002 -0.00002 2.00192 A7 2.12319 0.00016 0.00000 0.00028 0.00028 2.12347 A8 2.05061 -0.00008 0.00000 -0.00024 -0.00024 2.05036 A9 2.05068 -0.00009 0.00000 -0.00035 -0.00035 2.05034 A10 1.80489 -0.00001 0.00000 -0.00047 -0.00047 1.80442 A11 2.08803 -0.00001 0.00000 0.00018 0.00018 2.08821 A12 2.07431 -0.00002 0.00000 0.00016 0.00016 2.07446 A13 1.76401 0.00003 0.00000 -0.00053 -0.00053 1.76348 A14 1.59526 0.00002 0.00000 -0.00012 -0.00012 1.59513 A15 2.00151 0.00000 0.00000 0.00025 0.00025 2.00176 A16 1.80489 -0.00001 0.00000 -0.00047 -0.00047 1.80442 A17 1.59526 0.00002 0.00000 -0.00012 -0.00012 1.59513 A18 1.76401 0.00003 0.00000 -0.00053 -0.00053 1.76348 A19 2.07431 -0.00002 0.00000 0.00016 0.00016 2.07446 A20 2.08803 -0.00001 0.00000 0.00018 0.00018 2.08821 A21 2.00151 0.00000 0.00000 0.00025 0.00025 2.00176 A22 2.12319 0.00016 0.00000 0.00028 0.00028 2.12347 A23 2.05068 -0.00009 0.00000 -0.00035 -0.00035 2.05034 A24 2.05061 -0.00008 0.00000 -0.00024 -0.00024 2.05036 A25 1.80424 -0.00004 0.00000 -0.00012 -0.00012 1.80412 A26 1.59524 -0.00004 0.00000 -0.00032 -0.00032 1.59492 A27 1.76244 0.00008 0.00000 0.00062 0.00062 1.76306 A28 2.07508 -0.00001 0.00000 -0.00034 -0.00034 2.07475 A29 2.08801 0.00001 0.00000 0.00024 0.00024 2.08824 A30 2.00194 0.00000 0.00000 -0.00002 -0.00002 2.00192 D1 1.13001 -0.00004 0.00000 0.00055 0.00055 1.13055 D2 -1.64106 0.00002 0.00000 0.00155 0.00155 -1.63951 D3 3.06961 0.00004 0.00000 0.00135 0.00135 3.07097 D4 0.29854 0.00010 0.00000 0.00236 0.00236 0.30090 D5 -0.60140 0.00003 0.00000 0.00111 0.00111 -0.60029 D6 2.91071 0.00010 0.00000 0.00212 0.00212 2.91283 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09742 0.00003 0.00000 0.00046 0.00046 -2.09696 D9 2.16984 0.00003 0.00000 0.00048 0.00048 2.17032 D10 -2.16984 -0.00003 0.00000 -0.00048 -0.00048 -2.17032 D11 2.01592 0.00000 0.00000 -0.00001 -0.00001 2.01591 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09742 -0.00003 0.00000 -0.00046 -0.00046 2.09696 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01592 0.00000 0.00000 0.00001 0.00001 -2.01591 D16 -1.13033 0.00002 0.00000 -0.00037 -0.00037 -1.13071 D17 -3.07236 -0.00001 0.00000 0.00053 0.00053 -3.07183 D18 0.60122 0.00004 0.00000 -0.00075 -0.00075 0.60048 D19 1.64072 -0.00004 0.00000 -0.00136 -0.00136 1.63936 D20 -0.30131 -0.00007 0.00000 -0.00046 -0.00046 -0.30176 D21 -2.91091 -0.00002 0.00000 -0.00173 -0.00173 -2.91264 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09672 -0.00001 0.00000 0.00005 0.00005 2.09677 D24 -2.17079 0.00000 0.00000 0.00022 0.00022 -2.17058 D25 2.17079 0.00000 0.00000 -0.00022 -0.00022 2.17058 D26 -2.01567 -0.00001 0.00000 -0.00017 -0.00017 -2.01584 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09672 0.00001 0.00000 -0.00005 -0.00005 -2.09677 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01567 0.00001 0.00000 0.00017 0.00017 2.01584 D31 1.13033 -0.00002 0.00000 0.00037 0.00037 1.13071 D32 -1.64072 0.00004 0.00000 0.00136 0.00136 -1.63936 D33 -0.60122 -0.00004 0.00000 0.00075 0.00075 -0.60048 D34 2.91091 0.00002 0.00000 0.00173 0.00173 2.91264 D35 3.07236 0.00001 0.00000 -0.00053 -0.00053 3.07183 D36 0.30131 0.00007 0.00000 0.00046 0.00046 0.30176 D37 -1.13001 0.00004 0.00000 -0.00055 -0.00055 -1.13055 D38 0.60140 -0.00003 0.00000 -0.00111 -0.00111 0.60029 D39 -3.06961 -0.00004 0.00000 -0.00135 -0.00135 -3.07097 D40 1.64106 -0.00002 0.00000 -0.00155 -0.00155 1.63951 D41 -2.91071 -0.00010 0.00000 -0.00212 -0.00212 -2.91283 D42 -0.29854 -0.00010 0.00000 -0.00236 -0.00236 -0.30090 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002608 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-6.950449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631930 2.713632 0.063738 2 6 0 -1.384320 1.557061 0.129571 3 6 0 -0.849989 0.369537 0.590889 4 6 0 0.648749 -0.097311 -0.863312 5 6 0 0.562426 0.950661 -1.759325 6 6 0 0.867423 2.246593 -1.391060 7 1 0 -1.059968 3.602390 -0.360770 8 1 0 -2.260933 1.498770 -0.492341 9 1 0 -0.063976 0.814431 -2.624013 10 1 0 1.650793 2.411592 -0.674798 11 1 0 0.726841 3.045809 -2.094483 12 1 0 0.115142 2.889938 0.815220 13 1 0 -1.444271 -0.524688 0.568093 14 1 0 -0.116550 0.401055 1.375137 15 1 0 1.418805 -0.077199 -0.114593 16 1 0 0.342542 -1.081270 -1.165623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381333 0.000000 3 C 2.412513 1.381498 0.000000 4 C 3.225052 2.802878 2.139827 0.000000 5 C 2.803233 2.779473 2.802878 1.381498 0.000000 6 C 2.140706 2.803233 3.225052 2.412513 1.381333 7 H 1.073925 2.128147 3.376549 4.106099 3.408781 8 H 2.106838 1.076394 2.106969 3.339363 3.142775 9 H 3.339693 3.142775 3.339363 2.106969 1.076394 10 H 2.418158 3.254096 3.467832 2.708177 2.120157 11 H 2.571871 3.408781 4.106099 3.376549 2.128147 12 H 1.074209 2.120157 2.708177 3.467832 3.254096 13 H 3.376535 2.128279 1.073932 2.571440 3.408865 14 H 2.708025 2.120147 1.074230 2.417582 3.253910 15 H 3.467861 3.253910 2.417582 1.074230 2.120147 16 H 4.106362 3.408865 2.571440 1.073932 2.128279 6 7 8 9 10 6 C 0.000000 7 H 2.571871 0.000000 8 H 3.339693 2.425870 0.000000 9 H 2.106838 3.726525 3.136713 0.000000 10 H 1.074209 2.977388 4.020963 3.048082 0.000000 11 H 1.073925 2.551123 3.726525 2.425870 1.808708 12 H 2.418158 1.808708 3.048082 4.020963 2.192531 13 H 4.106362 4.247735 2.426075 3.726660 4.443641 14 H 3.467861 3.761909 3.048087 4.020802 3.371646 15 H 2.708025 4.443455 4.020802 3.048087 2.561587 16 H 3.376535 4.954946 3.726660 2.426075 3.761983 11 12 13 14 15 11 H 0.000000 12 H 2.977388 0.000000 13 H 4.954946 3.761983 0.000000 14 H 4.443455 2.561587 1.808636 0.000000 15 H 3.761909 3.371646 2.977165 2.192108 0.000000 16 H 4.247735 4.443641 2.551128 2.977165 1.808636 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178442 1.206241 1.070353 2 6 0 -0.414102 0.000020 1.389736 3 6 0 0.178442 -1.206272 1.069914 4 6 0 0.178442 -1.206272 -1.069914 5 6 0 -0.414102 0.000020 -1.389736 6 6 0 0.178442 1.206241 -1.070353 7 1 0 -0.340443 2.123826 1.275561 8 1 0 -1.475572 0.000008 1.568356 9 1 0 -1.475572 0.000008 -1.568356 10 1 0 1.249743 1.280864 -1.096265 11 1 0 -0.340443 2.123826 -1.275561 12 1 0 1.249743 1.280864 1.096265 13 1 0 -0.340192 -2.123909 1.275564 14 1 0 1.249770 -1.280724 1.096054 15 1 0 1.249770 -1.280724 -1.096054 16 1 0 -0.340192 -2.123909 -1.275564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353761 3.7582178 2.3802381 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8312993892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000030 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602801968 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117602 -0.000007616 -0.000075343 2 6 -0.000028754 0.000123093 0.000191922 3 6 0.000064178 -0.000113212 -0.000146981 4 6 -0.000173309 -0.000039237 0.000083449 5 6 0.000219780 0.000045676 -0.000049227 6 6 -0.000076271 -0.000020490 -0.000115445 7 1 -0.000028527 0.000018559 0.000063909 8 1 0.000093029 -0.000023439 -0.000063535 9 1 -0.000065891 0.000026064 0.000090662 10 1 -0.000006860 -0.000004989 0.000024387 11 1 0.000065973 -0.000010877 -0.000027783 12 1 0.000021562 -0.000013843 -0.000003190 13 1 -0.000031092 0.000019517 0.000052629 14 1 -0.000008478 0.000008056 0.000015213 15 1 0.000016784 0.000000187 -0.000009298 16 1 0.000055479 -0.000007449 -0.000031369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219780 RMS 0.000074875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092947 RMS 0.000031261 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15941 0.00600 0.01425 0.01612 0.02061 Eigenvalues --- 0.02146 0.03017 0.04131 0.05313 0.05624 Eigenvalues --- 0.06294 0.06464 0.06536 0.06647 0.07307 Eigenvalues --- 0.07659 0.07875 0.08154 0.08286 0.08702 Eigenvalues --- 0.09582 0.09982 0.12797 0.14985 0.14993 Eigenvalues --- 0.15914 0.19259 0.23712 0.36023 0.36030 Eigenvalues --- 0.36030 0.36060 0.36063 0.36063 0.36107 Eigenvalues --- 0.36235 0.36367 0.37032 0.39346 0.39780 Eigenvalues --- 0.41581 0.512131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.61327 -0.54994 -0.17905 -0.17905 0.17506 R1 D5 D38 D6 D41 1 0.17506 -0.11415 0.11415 -0.10820 0.10820 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.17506 -0.00015 -0.15941 2 R2 -0.57958 -0.54994 0.00000 0.00600 3 R3 0.00416 -0.00059 0.00000 0.01425 4 R4 0.00345 0.00033 -0.00007 0.01612 5 R5 -0.06462 -0.17905 0.00000 0.02061 6 R6 0.00000 0.02025 -0.00006 0.02146 7 R7 0.57935 0.61327 0.00004 0.03017 8 R8 -0.00416 -0.00396 0.00000 0.04131 9 R9 -0.00346 -0.00354 0.00000 0.05313 10 R10 -0.06462 -0.17905 -0.00004 0.05624 11 R11 -0.00346 -0.00354 0.00000 0.06294 12 R12 -0.00416 -0.00396 0.00000 0.06464 13 R13 0.06459 0.17506 -0.00001 0.06536 14 R14 0.00000 0.02025 0.00000 0.06647 15 R15 0.00345 0.00033 -0.00001 0.07307 16 R16 0.00416 -0.00059 0.00001 0.07659 17 A1 0.10828 0.10481 0.00000 0.07875 18 A2 -0.04597 -0.06306 0.00000 0.08154 19 A3 -0.02035 -0.00400 0.00000 0.08286 20 A4 0.04610 -0.04911 0.00000 0.08702 21 A5 0.00879 0.09171 -0.00001 0.09582 22 A6 -0.01821 -0.00608 -0.00002 0.09982 23 A7 -0.00002 -0.03595 0.00013 0.12797 24 A8 -0.00991 0.01170 0.00000 0.14985 25 A9 0.00990 0.02069 0.00000 0.14993 26 A10 -0.10811 -0.09194 0.00000 0.15914 27 A11 0.04604 0.04143 0.00000 0.19259 28 A12 0.02041 0.01056 0.00017 0.23712 29 A13 -0.04613 0.00836 0.00000 0.36023 30 A14 -0.00897 -0.03142 0.00000 0.36030 31 A15 0.01825 0.00684 0.00000 0.36030 32 A16 -0.10811 -0.09194 0.00000 0.36060 33 A17 -0.00897 -0.03142 0.00000 0.36063 34 A18 -0.04613 0.00836 0.00000 0.36063 35 A19 0.02041 0.01056 0.00000 0.36107 36 A20 0.04604 0.04143 0.00002 0.36235 37 A21 0.01825 0.00684 0.00000 0.36367 38 A22 -0.00002 -0.03595 -0.00007 0.37032 39 A23 0.00990 0.02069 0.00000 0.39346 40 A24 -0.00991 0.01170 0.00004 0.39780 41 A25 0.10828 0.10481 0.00000 0.41581 42 A26 0.00879 0.09171 0.00001 0.51213 43 A27 0.04610 -0.04911 0.000001000.00000 44 A28 -0.02035 -0.00400 0.000001000.00000 45 A29 -0.04597 -0.06306 0.000001000.00000 46 A30 -0.01821 -0.00608 0.000001000.00000 47 D1 0.05446 0.05610 0.000001000.00000 48 D2 0.05254 0.06205 0.000001000.00000 49 D3 0.16607 0.03861 0.000001000.00000 50 D4 0.16415 0.04456 0.000001000.00000 51 D5 -0.01391 -0.11415 0.000001000.00000 52 D6 -0.01583 -0.10820 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00068 -0.03971 0.000001000.00000 55 D9 0.01185 -0.04844 0.000001000.00000 56 D10 -0.01185 0.04844 0.000001000.00000 57 D11 -0.01117 0.00872 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00068 0.03971 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01117 -0.00872 0.000001000.00000 62 D16 0.05480 0.04324 0.000001000.00000 63 D17 0.16631 0.07772 0.000001000.00000 64 D18 -0.01363 -0.04548 0.000001000.00000 65 D19 0.05271 0.03547 0.000001000.00000 66 D20 0.16422 0.06995 0.000001000.00000 67 D21 -0.01572 -0.05326 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00068 -0.01338 0.000001000.00000 70 D24 0.01183 -0.01252 0.000001000.00000 71 D25 -0.01183 0.01252 0.000001000.00000 72 D26 -0.01114 -0.00086 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00068 0.01338 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01114 0.00086 0.000001000.00000 77 D31 -0.05480 -0.04324 0.000001000.00000 78 D32 -0.05271 -0.03547 0.000001000.00000 79 D33 0.01363 0.04548 0.000001000.00000 80 D34 0.01572 0.05326 0.000001000.00000 81 D35 -0.16631 -0.07772 0.000001000.00000 82 D36 -0.16422 -0.06995 0.000001000.00000 83 D37 -0.05446 -0.05610 0.000001000.00000 84 D38 0.01391 0.11415 0.000001000.00000 85 D39 -0.16607 -0.03861 0.000001000.00000 86 D40 -0.05254 -0.06205 0.000001000.00000 87 D41 0.01583 0.10820 0.000001000.00000 88 D42 -0.16415 -0.04456 0.000001000.00000 RFO step: Lambda0=1.396088141D-07 Lambda=-8.41466428D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042106 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00005 0.00000 0.00017 0.00017 2.61051 R2 4.04535 0.00009 0.00000 -0.00074 -0.00074 4.04461 R3 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 R4 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R5 2.61065 0.00005 0.00000 -0.00009 -0.00009 2.61056 R6 2.03409 -0.00004 0.00000 -0.00002 -0.00002 2.03407 R7 4.04369 -0.00004 0.00000 0.00067 0.00067 4.04435 R8 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02942 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R10 2.61065 0.00005 0.00000 -0.00009 -0.00009 2.61056 R11 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R12 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02942 R13 2.61034 -0.00005 0.00000 0.00017 0.00017 2.61051 R14 2.03409 -0.00004 0.00000 -0.00002 -0.00002 2.03407 R15 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R16 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 A1 1.80412 -0.00002 0.00000 0.00012 0.00012 1.80424 A2 2.08824 0.00000 0.00000 0.00004 0.00004 2.08828 A3 2.07475 -0.00001 0.00000 -0.00033 -0.00033 2.07441 A4 1.76306 0.00005 0.00000 0.00074 0.00074 1.76380 A5 1.59492 -0.00001 0.00000 0.00007 0.00007 1.59499 A6 2.00192 0.00000 0.00000 -0.00019 -0.00019 2.00173 A7 2.12347 0.00009 0.00000 0.00023 0.00023 2.12370 A8 2.05036 -0.00005 0.00000 -0.00032 -0.00032 2.05004 A9 2.05034 -0.00005 0.00000 -0.00034 -0.00034 2.05000 A10 1.80442 0.00000 0.00000 -0.00013 -0.00013 1.80429 A11 2.08821 -0.00001 0.00000 -0.00003 -0.00003 2.08817 A12 2.07446 -0.00001 0.00000 0.00011 0.00011 2.07457 A13 1.76348 0.00004 0.00000 0.00000 0.00000 1.76348 A14 1.59513 0.00001 0.00000 -0.00007 -0.00007 1.59506 A15 2.00176 0.00000 0.00000 0.00003 0.00003 2.00179 A16 1.80442 0.00000 0.00000 -0.00013 -0.00013 1.80429 A17 1.59513 0.00001 0.00000 -0.00007 -0.00007 1.59506 A18 1.76348 0.00004 0.00000 0.00000 0.00000 1.76348 A19 2.07446 -0.00001 0.00000 0.00011 0.00011 2.07457 A20 2.08821 -0.00001 0.00000 -0.00003 -0.00003 2.08817 A21 2.00176 0.00000 0.00000 0.00003 0.00003 2.00179 A22 2.12347 0.00009 0.00000 0.00023 0.00023 2.12370 A23 2.05034 -0.00005 0.00000 -0.00034 -0.00034 2.05000 A24 2.05036 -0.00005 0.00000 -0.00032 -0.00032 2.05004 A25 1.80412 -0.00002 0.00000 0.00012 0.00012 1.80424 A26 1.59492 -0.00001 0.00000 0.00007 0.00007 1.59499 A27 1.76306 0.00005 0.00000 0.00074 0.00074 1.76380 A28 2.07475 -0.00001 0.00000 -0.00033 -0.00033 2.07441 A29 2.08824 0.00000 0.00000 0.00004 0.00004 2.08828 A30 2.00192 0.00000 0.00000 -0.00019 -0.00019 2.00173 D1 1.13055 -0.00003 0.00000 -0.00005 -0.00005 1.13051 D2 -1.63951 0.00001 0.00000 0.00133 0.00133 -1.63818 D3 3.07097 0.00002 0.00000 0.00097 0.00097 3.07194 D4 0.30090 0.00006 0.00000 0.00235 0.00235 0.30325 D5 -0.60029 -0.00001 0.00000 -0.00009 -0.00009 -0.60038 D6 2.91283 0.00003 0.00000 0.00129 0.00129 2.91412 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09696 0.00001 0.00000 0.00031 0.00031 -2.09665 D9 2.17032 0.00001 0.00000 0.00040 0.00040 2.17072 D10 -2.17032 -0.00001 0.00000 -0.00040 -0.00040 -2.17072 D11 2.01591 0.00000 0.00000 -0.00009 -0.00009 2.01582 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09696 -0.00001 0.00000 -0.00031 -0.00031 2.09665 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01591 0.00000 0.00000 0.00009 0.00009 -2.01582 D16 -1.13071 0.00003 0.00000 0.00018 0.00018 -1.13053 D17 -3.07183 -0.00002 0.00000 0.00028 0.00028 -3.07155 D18 0.60048 0.00003 0.00000 0.00005 0.00005 0.60052 D19 1.63936 -0.00002 0.00000 -0.00120 -0.00120 1.63816 D20 -0.30176 -0.00006 0.00000 -0.00109 -0.00109 -0.30286 D21 -2.91264 -0.00001 0.00000 -0.00133 -0.00133 -2.91397 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00001 0.00000 0.00007 0.00007 2.09684 D24 -2.17058 0.00000 0.00000 0.00009 0.00009 -2.17049 D25 2.17058 0.00000 0.00000 -0.00009 -0.00009 2.17049 D26 -2.01584 0.00000 0.00000 -0.00002 -0.00002 -2.01586 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00001 0.00000 -0.00007 -0.00007 -2.09684 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01584 0.00000 0.00000 0.00002 0.00002 2.01586 D31 1.13071 -0.00003 0.00000 -0.00018 -0.00018 1.13053 D32 -1.63936 0.00002 0.00000 0.00120 0.00120 -1.63816 D33 -0.60048 -0.00003 0.00000 -0.00005 -0.00005 -0.60052 D34 2.91264 0.00001 0.00000 0.00133 0.00133 2.91397 D35 3.07183 0.00002 0.00000 -0.00028 -0.00028 3.07155 D36 0.30176 0.00006 0.00000 0.00109 0.00109 0.30286 D37 -1.13055 0.00003 0.00000 0.00005 0.00005 -1.13051 D38 0.60029 0.00001 0.00000 0.00009 0.00009 0.60038 D39 -3.07097 -0.00002 0.00000 -0.00097 -0.00097 -3.07194 D40 1.63951 -0.00001 0.00000 -0.00133 -0.00133 1.63818 D41 -2.91283 -0.00003 0.00000 -0.00129 -0.00129 -2.91412 D42 -0.30090 -0.00006 0.00000 -0.00235 -0.00235 -0.30325 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001796 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-3.509309D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 1.3162 1.5088 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1407 3.2251 1.5532 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5088 1.3162 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 1.5532 3.2251 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5088 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 1.3162 1.5088 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3685 64.1466 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6476 121.8623 112.7302 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8742 121.8246 112.8567 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.016 98.0648 111.1824 -DE/DX = 0.0001 ! ! A5 A(6,1,12) 91.3822 108.851 112.314 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7018 116.3127 107.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6661 124.8019 124.8019 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4772 119.6774 115.5122 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 117.4758 115.5122 119.6774 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 103.3857 100.0 64.1466 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6455 112.7302 121.8623 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8579 112.8567 121.8246 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0399 111.1824 98.0648 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3944 112.314 108.851 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6923 107.7302 116.3127 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3857 100.0 64.1466 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3944 112.314 108.851 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0399 111.1824 98.0648 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8579 112.8567 121.8246 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6455 112.7302 121.8623 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6923 107.7302 116.3127 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6661 124.8019 124.8019 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4758 115.5122 119.6774 -DE/DX = -0.0001 ! ! A24 A(6,5,9) 117.4772 119.6774 115.5122 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 103.3685 64.1466 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3822 108.851 112.314 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.016 98.0648 111.1824 -DE/DX = 0.0001 ! ! A28 A(5,6,10) 118.8742 121.8246 112.8567 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6476 121.8623 112.7302 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7018 116.3127 107.7302 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.776 95.8436 114.6261 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9369 -83.0452 -64.3042 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9534 179.0888 -127.2307 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.2405 0.2 53.8391 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3941 -1.1545 -4.8934 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.893 179.9567 176.1764 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1467 -116.9838 -119.9149 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3502 121.5867 119.2824 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3502 -121.5867 -119.2824 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5032 121.4296 120.8027 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1467 116.9838 119.9149 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5032 -121.4296 -120.8027 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7847 -114.6261 -95.8436 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0029 127.2307 -179.0888 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4047 4.8934 1.1545 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9285 64.3042 83.0452 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2898 -53.8391 -0.2 -DE/DX = -0.0001 ! ! D21 D(8,2,3,14) -166.8821 -176.1764 -179.9567 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1361 119.9149 116.9838 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3648 -119.2824 -121.5867 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3648 119.2824 121.5867 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4991 -120.8027 -121.4296 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1361 -119.9149 -116.9838 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4991 120.8027 121.4296 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7847 114.6261 95.8436 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9285 -64.3042 -83.0452 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4047 -4.8934 -1.1545 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.8821 176.1764 179.9567 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0029 -127.2307 179.0888 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2898 53.8391 0.2 -DE/DX = 0.0001 ! ! D37 D(4,5,6,1) -64.776 -95.8436 -114.6261 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3941 1.1545 4.8934 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9534 -179.0888 127.2307 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9369 83.0452 64.3042 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.893 -179.9567 -176.1764 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.2405 -0.2 -53.8391 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631930 2.713632 0.063738 2 6 0 -1.384320 1.557061 0.129571 3 6 0 -0.849989 0.369537 0.590889 4 6 0 0.648749 -0.097311 -0.863312 5 6 0 0.562426 0.950661 -1.759325 6 6 0 0.867423 2.246593 -1.391060 7 1 0 -1.059968 3.602390 -0.360770 8 1 0 -2.260933 1.498770 -0.492341 9 1 0 -0.063976 0.814431 -2.624013 10 1 0 1.650793 2.411592 -0.674798 11 1 0 0.726841 3.045809 -2.094483 12 1 0 0.115142 2.889938 0.815220 13 1 0 -1.444271 -0.524688 0.568093 14 1 0 -0.116550 0.401055 1.375137 15 1 0 1.418805 -0.077199 -0.114593 16 1 0 0.342542 -1.081270 -1.165623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381333 0.000000 3 C 2.412513 1.381498 0.000000 4 C 3.225052 2.802878 2.139827 0.000000 5 C 2.803233 2.779473 2.802878 1.381498 0.000000 6 C 2.140706 2.803233 3.225052 2.412513 1.381333 7 H 1.073925 2.128147 3.376549 4.106099 3.408781 8 H 2.106838 1.076394 2.106969 3.339363 3.142775 9 H 3.339693 3.142775 3.339363 2.106969 1.076394 10 H 2.418158 3.254096 3.467832 2.708177 2.120157 11 H 2.571871 3.408781 4.106099 3.376549 2.128147 12 H 1.074209 2.120157 2.708177 3.467832 3.254096 13 H 3.376535 2.128279 1.073932 2.571440 3.408865 14 H 2.708025 2.120147 1.074230 2.417582 3.253910 15 H 3.467861 3.253910 2.417582 1.074230 2.120147 16 H 4.106362 3.408865 2.571440 1.073932 2.128279 6 7 8 9 10 6 C 0.000000 7 H 2.571871 0.000000 8 H 3.339693 2.425870 0.000000 9 H 2.106838 3.726525 3.136713 0.000000 10 H 1.074209 2.977388 4.020963 3.048082 0.000000 11 H 1.073925 2.551123 3.726525 2.425870 1.808708 12 H 2.418158 1.808708 3.048082 4.020963 2.192531 13 H 4.106362 4.247735 2.426075 3.726660 4.443641 14 H 3.467861 3.761909 3.048087 4.020802 3.371646 15 H 2.708025 4.443455 4.020802 3.048087 2.561587 16 H 3.376535 4.954946 3.726660 2.426075 3.761983 11 12 13 14 15 11 H 0.000000 12 H 2.977388 0.000000 13 H 4.954946 3.761983 0.000000 14 H 4.443455 2.561587 1.808636 0.000000 15 H 3.761909 3.371646 2.977165 2.192108 0.000000 16 H 4.247735 4.443641 2.551128 2.977165 1.808636 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178442 1.206241 1.070353 2 6 0 -0.414102 0.000020 1.389736 3 6 0 0.178442 -1.206272 1.069914 4 6 0 0.178442 -1.206272 -1.069914 5 6 0 -0.414102 0.000020 -1.389736 6 6 0 0.178442 1.206241 -1.070353 7 1 0 -0.340443 2.123826 1.275561 8 1 0 -1.475572 0.000008 1.568356 9 1 0 -1.475572 0.000008 -1.568356 10 1 0 1.249743 1.280864 -1.096265 11 1 0 -0.340443 2.123826 -1.275561 12 1 0 1.249743 1.280864 1.096265 13 1 0 -0.340192 -2.123909 1.275564 14 1 0 1.249770 -1.280724 1.096054 15 1 0 1.249770 -1.280724 -1.096054 16 1 0 -0.340192 -2.123909 -1.275564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353761 3.7582178 2.3802381 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03909 -0.94464 -0.87849 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66474 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54063 -0.52302 -0.50441 -0.48508 Alpha occ. eigenvalues -- -0.47673 -0.31334 -0.29213 Alpha virt. eigenvalues -- 0.14571 0.17061 0.26435 0.28743 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34064 0.35699 0.37647 0.38690 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48115 0.53556 Alpha virt. eigenvalues -- 0.59319 0.63300 0.84114 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00485 1.01012 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09461 1.12965 1.16196 1.18651 Alpha virt. eigenvalues -- 1.25685 1.25812 1.31749 1.32587 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37301 1.37378 1.40841 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46719 1.47406 1.61228 1.78581 Alpha virt. eigenvalues -- 1.84897 1.86648 1.97376 2.11122 2.63426 Alpha virt. eigenvalues -- 2.69604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342032 0.439466 -0.105898 -0.020035 -0.032948 0.080873 2 C 0.439466 5.282058 0.438997 -0.033003 -0.086020 -0.032948 3 C -0.105898 0.438997 5.342169 0.081455 -0.033003 -0.020035 4 C -0.020035 -0.033003 0.081455 5.342169 0.438997 -0.105898 5 C -0.032948 -0.086020 -0.033003 0.438997 5.282058 0.439466 6 C 0.080873 -0.032948 -0.020035 -0.105898 0.439466 5.342032 7 H 0.392455 -0.044241 0.003248 0.000121 0.000419 -0.009485 8 H -0.043391 0.407761 -0.043389 0.000471 -0.000299 0.000471 9 H 0.000471 -0.000299 0.000471 -0.043389 0.407761 -0.043391 10 H -0.016247 -0.000079 0.000331 0.000918 -0.054295 0.395246 11 H -0.009485 0.000419 0.000121 0.003248 -0.044241 0.392455 12 H 0.395246 -0.054295 0.000918 0.000331 -0.000079 -0.016247 13 H 0.003248 -0.044218 0.392441 -0.009524 0.000419 0.000121 14 H 0.000921 -0.054301 0.395221 -0.016299 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016299 0.395221 -0.054301 0.000921 16 H 0.000121 0.000419 -0.009524 0.392441 -0.044218 0.003248 7 8 9 10 11 12 1 C 0.392455 -0.043391 0.000471 -0.016247 -0.009485 0.395246 2 C -0.044241 0.407761 -0.000299 -0.000079 0.000419 -0.054295 3 C 0.003248 -0.043389 0.000471 0.000331 0.000121 0.000918 4 C 0.000121 0.000471 -0.043389 0.000918 0.003248 0.000331 5 C 0.000419 -0.000299 0.407761 -0.054295 -0.044241 -0.000079 6 C -0.009485 0.000471 -0.043391 0.395246 0.392455 -0.016247 7 H 0.468331 -0.002363 -0.000007 0.000225 -0.000080 -0.023469 8 H -0.002363 0.469514 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469514 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477295 -0.023469 -0.001573 11 H -0.000080 -0.000007 -0.002363 -0.023469 0.468331 0.000225 12 H -0.023469 0.002368 -0.000006 -0.001573 0.000225 0.477295 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000921 0.000332 0.000121 2 C -0.044218 -0.054301 -0.000075 0.000419 3 C 0.392441 0.395221 -0.016299 -0.009524 4 C -0.009524 -0.016299 0.395221 0.392441 5 C 0.000419 -0.000075 -0.054301 -0.044218 6 C 0.000121 0.000332 0.000921 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468355 -0.023468 0.000227 -0.000081 14 H -0.023468 0.477361 -0.001577 0.000227 15 H 0.000227 -0.001577 0.477361 -0.023468 16 H -0.000081 0.000227 -0.023468 0.468355 Mulliken charges: 1 1 C -0.427161 2 C -0.219640 3 C -0.427221 4 C -0.427221 5 C -0.219640 6 C -0.427161 7 H 0.214940 8 H 0.208835 9 H 0.208835 10 H 0.217648 11 H 0.214940 12 H 0.217648 13 H 0.214942 14 H 0.217658 15 H 0.217658 16 H 0.214942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005426 2 C -0.010805 3 C 0.005379 4 C 0.005379 5 C -0.010805 6 C 0.005426 Electronic spatial extent (au): = 587.7983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1579 Y= 0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1394 YY= -35.7166 ZZ= -44.8221 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7533 YY= 3.1761 ZZ= -5.9294 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4138 YYY= 0.0041 ZZZ= 0.0000 XYY= -1.4215 XXY= 0.0023 XXZ= 0.0000 XZZ= -2.2595 YZZ= -0.0047 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1435 YYYY= -307.7271 ZZZZ= -435.2015 XXXY= 0.0041 XXXZ= 0.0000 YYYX= 0.0023 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2211 XXZZ= -75.9803 YYZZ= -116.5105 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0030 N-N= 2.288312993892D+02 E-N=-9.960087313481D+02 KE= 2.312136178044D+02 Symmetry A' KE= 1.154365847849D+02 Symmetry A" KE= 1.157770330195D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RHF|3-21G|C6H10|AED12|25-Mar-2015|0 ||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| aed12 boat 2||0,1|C,-0.6319303457,2.7136322517,0.063738248|C,-1.384319 5683,1.5570605295,0.1295708642|C,-0.8499885106,0.3695371166,0.59088907 55|C,0.6487488227,-0.0973107073,-0.8633119433|C,0.5624259811,0.9506607 934,-1.7593254077|C,0.8674226897,2.2465926403,-1.3910601768|H,-1.05996 81925,3.6023898972,-0.3607702445|H,-2.2609334904,1.4987698807,-0.49234 10106|H,-0.0639764678,0.814430749,-2.624013499|H,1.6507931992,2.411592 2543,-0.6747978622|H,0.72684097,3.0458094006,-2.0944827816|H,0.1151423 677,2.8899384147,0.8152197375|H,-1.4442710004,-0.5246881916,0.56809291 15|H,-0.1165495879,0.4010550315,1.375137171|H,1.4188054113,-0.07719897 9,-0.1145933872|H,0.3425416241,-1.0812697666,-1.1656229848||Version=EM 64W-G09RevD.01|State=1-A'|HF=-231.602802|RMSD=9.626e-009|RMSF=7.488e-0 05|Dipole=0.0439816,0.0057419,0.0434852|Quadrupole=-1.1171061,2.036545 ,-0.9194388,1.0143775,3.0664062,-1.0235904|PG=CS [X(C6H10)]||@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 25 10:58:28 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.chk" ------------ aed12 boat 2 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6319303457,2.7136322517,0.063738248 C,0,-1.3843195683,1.5570605295,0.1295708642 C,0,-0.8499885106,0.3695371166,0.5908890755 C,0,0.6487488227,-0.0973107073,-0.8633119433 C,0,0.5624259811,0.9506607934,-1.7593254077 C,0,0.8674226897,2.2465926403,-1.3910601768 H,0,-1.0599681925,3.6023898972,-0.3607702445 H,0,-2.2609334904,1.4987698807,-0.4923410106 H,0,-0.0639764678,0.814430749,-2.624013499 H,0,1.6507931992,2.4115922543,-0.6747978622 H,0,0.72684097,3.0458094006,-2.0944827816 H,0,0.1151423677,2.8899384147,0.8152197375 H,0,-1.4442710004,-0.5246881916,0.5680929115 H,0,-0.1165495879,0.4010550315,1.375137171 H,0,1.4188054113,-0.077198979,-0.1145933872 H,0,0.3425416241,-1.0812697666,-1.1656229848 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1407 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3685 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6476 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8742 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.016 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3822 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7018 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6661 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4772 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4758 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3857 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6455 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8579 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0399 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3944 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6923 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3857 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3944 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0399 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8579 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6455 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6923 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6661 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4758 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4772 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3685 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3822 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.016 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8742 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6476 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7018 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.776 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9369 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9534 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2405 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3941 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.893 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1467 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3502 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3502 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5032 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1467 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5032 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7847 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0029 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4047 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9285 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2898 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.8821 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1361 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3648 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3648 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4991 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1361 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4991 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7847 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9285 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4047 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.8821 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0029 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2898 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.776 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3941 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9534 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9369 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.893 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.2405 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 -0.631930 2.713632 0.063738 2 6 0 -1.384320 1.557061 0.129571 3 6 0 -0.849989 0.369537 0.590889 4 6 0 0.648749 -0.097311 -0.863312 5 6 0 0.562426 0.950661 -1.759325 6 6 0 0.867423 2.246593 -1.391060 7 1 0 -1.059968 3.602390 -0.360770 8 1 0 -2.260933 1.498770 -0.492341 9 1 0 -0.063976 0.814431 -2.624013 10 1 0 1.650793 2.411592 -0.674798 11 1 0 0.726841 3.045809 -2.094483 12 1 0 0.115142 2.889938 0.815220 13 1 0 -1.444271 -0.524688 0.568093 14 1 0 -0.116550 0.401055 1.375137 15 1 0 1.418805 -0.077199 -0.114593 16 1 0 0.342542 -1.081270 -1.165623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381333 0.000000 3 C 2.412513 1.381498 0.000000 4 C 3.225052 2.802878 2.139827 0.000000 5 C 2.803233 2.779473 2.802878 1.381498 0.000000 6 C 2.140706 2.803233 3.225052 2.412513 1.381333 7 H 1.073925 2.128147 3.376549 4.106099 3.408781 8 H 2.106838 1.076394 2.106969 3.339363 3.142775 9 H 3.339693 3.142775 3.339363 2.106969 1.076394 10 H 2.418158 3.254096 3.467832 2.708177 2.120157 11 H 2.571871 3.408781 4.106099 3.376549 2.128147 12 H 1.074209 2.120157 2.708177 3.467832 3.254096 13 H 3.376535 2.128279 1.073932 2.571440 3.408865 14 H 2.708025 2.120147 1.074230 2.417582 3.253910 15 H 3.467861 3.253910 2.417582 1.074230 2.120147 16 H 4.106362 3.408865 2.571440 1.073932 2.128279 6 7 8 9 10 6 C 0.000000 7 H 2.571871 0.000000 8 H 3.339693 2.425870 0.000000 9 H 2.106838 3.726525 3.136713 0.000000 10 H 1.074209 2.977388 4.020963 3.048082 0.000000 11 H 1.073925 2.551123 3.726525 2.425870 1.808708 12 H 2.418158 1.808708 3.048082 4.020963 2.192531 13 H 4.106362 4.247735 2.426075 3.726660 4.443641 14 H 3.467861 3.761909 3.048087 4.020802 3.371646 15 H 2.708025 4.443455 4.020802 3.048087 2.561587 16 H 3.376535 4.954946 3.726660 2.426075 3.761983 11 12 13 14 15 11 H 0.000000 12 H 2.977388 0.000000 13 H 4.954946 3.761983 0.000000 14 H 4.443455 2.561587 1.808636 0.000000 15 H 3.761909 3.371646 2.977165 2.192108 0.000000 16 H 4.247735 4.443641 2.551128 2.977165 1.808636 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178442 1.206241 1.070353 2 6 0 -0.414102 0.000020 1.389736 3 6 0 0.178442 -1.206272 1.069914 4 6 0 0.178442 -1.206272 -1.069914 5 6 0 -0.414102 0.000020 -1.389736 6 6 0 0.178442 1.206241 -1.070353 7 1 0 -0.340443 2.123826 1.275561 8 1 0 -1.475572 0.000008 1.568356 9 1 0 -1.475572 0.000008 -1.568356 10 1 0 1.249743 1.280864 -1.096265 11 1 0 -0.340443 2.123826 -1.275561 12 1 0 1.249743 1.280864 1.096265 13 1 0 -0.340192 -2.123909 1.275564 14 1 0 1.249770 -1.280724 1.096054 15 1 0 1.249770 -1.280724 -1.096054 16 1 0 -0.340192 -2.123909 -1.275564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353761 3.7582178 2.3802381 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8312993892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aed12\3rd Year Comp\Session 10\BOAT TS\aed12_boat_2.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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602801968 A.U. after 1 cycles NFock= 1 Conv=0.71D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.27D-03 6.15D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-11 2.64D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.75D-12 6.42D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.38D-13 1.92D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.64D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.36D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.87D-03 2.08D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.27D-05 1.56D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.20D-07 1.00D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.13D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.86D-11 1.16D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.18D-13 8.08D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.19D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03909 -0.94464 -0.87849 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66474 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54063 -0.52302 -0.50441 -0.48508 Alpha occ. eigenvalues -- -0.47673 -0.31334 -0.29213 Alpha virt. eigenvalues -- 0.14571 0.17061 0.26435 0.28743 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34064 0.35699 0.37647 0.38690 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48115 0.53556 Alpha virt. eigenvalues -- 0.59319 0.63300 0.84114 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00485 1.01012 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09461 1.12965 1.16196 1.18651 Alpha virt. eigenvalues -- 1.25685 1.25812 1.31749 1.32587 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37301 1.37378 1.40841 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46719 1.47406 1.61228 1.78581 Alpha virt. eigenvalues -- 1.84897 1.86648 1.97376 2.11122 2.63426 Alpha virt. eigenvalues -- 2.69604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342032 0.439466 -0.105898 -0.020035 -0.032948 0.080873 2 C 0.439466 5.282058 0.438997 -0.033003 -0.086020 -0.032948 3 C -0.105898 0.438997 5.342169 0.081455 -0.033003 -0.020035 4 C -0.020035 -0.033003 0.081455 5.342169 0.438997 -0.105898 5 C -0.032948 -0.086020 -0.033003 0.438997 5.282058 0.439466 6 C 0.080873 -0.032948 -0.020035 -0.105898 0.439466 5.342032 7 H 0.392455 -0.044241 0.003248 0.000121 0.000419 -0.009485 8 H -0.043391 0.407761 -0.043389 0.000471 -0.000299 0.000471 9 H 0.000471 -0.000299 0.000471 -0.043389 0.407761 -0.043391 10 H -0.016247 -0.000079 0.000331 0.000918 -0.054295 0.395246 11 H -0.009485 0.000419 0.000121 0.003248 -0.044241 0.392455 12 H 0.395246 -0.054295 0.000918 0.000331 -0.000079 -0.016247 13 H 0.003248 -0.044218 0.392441 -0.009524 0.000419 0.000121 14 H 0.000921 -0.054301 0.395221 -0.016299 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016299 0.395221 -0.054301 0.000921 16 H 0.000121 0.000419 -0.009524 0.392441 -0.044218 0.003248 7 8 9 10 11 12 1 C 0.392455 -0.043391 0.000471 -0.016247 -0.009485 0.395246 2 C -0.044241 0.407761 -0.000299 -0.000079 0.000419 -0.054295 3 C 0.003248 -0.043389 0.000471 0.000331 0.000121 0.000918 4 C 0.000121 0.000471 -0.043389 0.000918 0.003248 0.000331 5 C 0.000419 -0.000299 0.407761 -0.054295 -0.044241 -0.000079 6 C -0.009485 0.000471 -0.043391 0.395246 0.392455 -0.016247 7 H 0.468331 -0.002363 -0.000007 0.000225 -0.000080 -0.023469 8 H -0.002363 0.469514 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469514 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477295 -0.023469 -0.001573 11 H -0.000080 -0.000007 -0.002363 -0.023469 0.468331 0.000225 12 H -0.023469 0.002368 -0.000006 -0.001573 0.000225 0.477295 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000921 0.000332 0.000121 2 C -0.044218 -0.054301 -0.000075 0.000419 3 C 0.392441 0.395221 -0.016299 -0.009524 4 C -0.009524 -0.016299 0.395221 0.392441 5 C 0.000419 -0.000075 -0.054301 -0.044218 6 C 0.000121 0.000332 0.000921 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468355 -0.023468 0.000227 -0.000081 14 H -0.023468 0.477361 -0.001577 0.000227 15 H 0.000227 -0.001577 0.477361 -0.023468 16 H -0.000081 0.000227 -0.023468 0.468355 Mulliken charges: 1 1 C -0.427161 2 C -0.219640 3 C -0.427221 4 C -0.427221 5 C -0.219640 6 C -0.427161 7 H 0.214940 8 H 0.208835 9 H 0.208835 10 H 0.217648 11 H 0.214940 12 H 0.217648 13 H 0.214942 14 H 0.217658 15 H 0.217658 16 H 0.214942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005426 2 C -0.010805 3 C 0.005379 4 C 0.005379 5 C -0.010805 6 C 0.005426 APT charges: 1 1 C 0.064042 2 C -0.168531 3 C 0.064275 4 C 0.064275 5 C -0.168531 6 C 0.064042 7 H 0.004968 8 H 0.022937 9 H 0.022937 10 H 0.003796 11 H 0.004968 12 H 0.003796 13 H 0.004824 14 H 0.003688 15 H 0.003688 16 H 0.004824 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072806 2 C -0.145594 3 C 0.072788 4 C 0.072788 5 C -0.145594 6 C 0.072806 Electronic spatial extent (au): = 587.7983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1579 Y= 0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1394 YY= -35.7166 ZZ= -44.8221 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7533 YY= 3.1761 ZZ= -5.9294 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4138 YYY= 0.0041 ZZZ= 0.0000 XYY= -1.4215 XXY= 0.0023 XXZ= 0.0000 XZZ= -2.2595 YZZ= -0.0047 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1435 YYYY= -307.7271 ZZZZ= -435.2015 XXXY= 0.0041 XXXZ= 0.0000 YYYX= 0.0023 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2211 XXZZ= -75.9803 YYZZ= -116.5105 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0030 N-N= 2.288312993892D+02 E-N=-9.960087313227D+02 KE= 2.312136177927D+02 Symmetry A' KE= 1.154365847790D+02 Symmetry A" KE= 1.157770330137D+02 Exact polarizability: 50.330 0.010 74.242 0.000 0.000 63.759 Approx polarizability: 47.589 0.016 74.164 0.000 0.000 59.548 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0124 -4.6420 0.0010 0.0013 0.0014 2.9651 Low frequencies --- 3.5486 155.1693 382.0615 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3262428 1.1498908 6.2303368 Diagonal vibrational hyperpolarizability: -0.5522003 -0.1100695 0.0000000 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 -- -840.0124 155.1691 382.0615 Red. masses -- 8.4412 2.2250 5.3995 Frc consts -- 3.5094 0.0316 0.4644 IR Inten -- 1.5844 0.0000 0.0606 Raman Activ -- 27.0463 0.1948 42.3591 Depolar (P) -- 0.7499 0.7500 0.1871 Depolar (U) -- 0.8571 0.8571 0.3152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 0.01 0.29 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 -0.01 0.29 4 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 -0.01 -0.29 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 0.01 -0.29 7 1 -0.03 0.01 0.02 0.33 0.04 0.05 0.01 0.02 0.28 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36 10 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 -0.08 11 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28 12 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 0.08 13 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28 14 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 0.08 15 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 -0.08 16 1 0.03 0.01 0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.2090 441.9350 459.3692 Red. masses -- 4.5456 2.1410 2.1538 Frc consts -- 0.4183 0.2464 0.2678 IR Inten -- 0.0002 12.1346 0.0038 Raman Activ -- 21.1153 18.2140 1.8027 Depolar (P) -- 0.7500 0.7500 0.1151 Depolar (U) -- 0.8571 0.8571 0.2064 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.21 -0.09 0.00 -0.08 -0.05 0.05 -0.07 2 6 0.00 0.14 0.00 0.01 0.00 0.15 0.12 0.00 0.14 3 6 -0.04 0.16 -0.21 -0.09 0.00 -0.08 -0.05 -0.05 -0.07 4 6 0.04 -0.16 -0.21 0.09 0.00 -0.08 -0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 -0.01 0.00 0.15 0.12 0.00 -0.14 6 6 -0.04 -0.16 0.21 0.09 0.00 -0.08 -0.05 0.05 0.07 7 1 0.04 0.16 0.23 -0.09 0.00 -0.04 -0.14 -0.02 0.03 8 1 0.00 0.17 0.00 0.07 0.00 0.54 0.17 0.00 0.47 9 1 0.00 -0.17 0.00 -0.07 0.00 0.54 0.17 0.00 -0.47 10 1 -0.04 -0.17 0.22 0.09 -0.06 -0.24 -0.06 0.20 0.18 11 1 -0.04 -0.16 0.23 0.09 0.00 -0.04 -0.14 -0.02 -0.03 12 1 0.04 0.17 0.22 -0.09 0.06 -0.24 -0.06 0.20 -0.18 13 1 -0.04 0.16 -0.23 -0.09 0.00 -0.04 -0.14 0.02 0.03 14 1 -0.04 0.16 -0.22 -0.09 -0.06 -0.24 -0.06 -0.20 -0.18 15 1 0.04 -0.16 -0.22 0.09 0.06 -0.24 -0.06 -0.20 0.18 16 1 0.04 -0.16 -0.23 0.09 0.00 -0.04 -0.14 0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.8879 494.2696 858.6083 Red. masses -- 1.7179 1.8142 1.4367 Frc consts -- 0.2141 0.2611 0.6241 IR Inten -- 2.8102 0.0417 0.1306 Raman Activ -- 0.6329 8.2061 5.1524 Depolar (P) -- 0.7500 0.1976 0.7310 Depolar (U) -- 0.8571 0.3300 0.8446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 -0.02 0.09 0.05 0.01 -0.03 0.00 2 6 0.12 0.00 -0.03 0.08 0.00 -0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 0.01 -0.02 -0.09 0.05 0.01 0.04 0.00 4 6 0.03 0.09 0.01 -0.02 -0.09 -0.05 0.01 0.04 0.00 5 6 -0.12 0.00 -0.03 0.08 0.00 0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 0.01 -0.02 0.09 -0.05 0.01 -0.03 0.00 7 1 -0.28 -0.04 -0.03 -0.25 -0.03 -0.01 -0.13 -0.03 -0.38 8 1 0.10 0.00 -0.13 0.04 0.00 -0.31 -0.07 0.00 -0.23 9 1 -0.10 0.00 -0.13 0.04 0.00 0.31 -0.07 0.00 0.23 10 1 0.05 -0.36 0.09 -0.04 0.32 -0.12 0.01 0.08 -0.22 11 1 0.28 0.04 -0.03 -0.25 -0.03 0.01 -0.13 -0.03 0.38 12 1 -0.05 0.36 0.09 -0.04 0.32 0.12 0.01 0.08 0.22 13 1 -0.28 0.04 -0.03 -0.25 0.03 -0.01 -0.12 0.03 -0.38 14 1 -0.05 -0.36 0.09 -0.04 -0.32 0.12 0.00 -0.08 0.21 15 1 0.05 0.36 0.09 -0.04 -0.32 -0.12 0.00 -0.08 -0.21 16 1 0.28 -0.04 -0.03 -0.25 0.03 0.01 -0.12 0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.1372 872.2574 886.2767 Red. masses -- 1.2612 1.4577 1.0875 Frc consts -- 0.5562 0.6535 0.5033 IR Inten -- 15.5017 71.5398 7.6450 Raman Activ -- 1.1126 6.2483 0.6530 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 2 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.02 0.00 3 6 0.04 -0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 4 6 0.04 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 5 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.02 0.00 6 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 7 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 8 1 0.00 0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 9 1 0.00 0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 10 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.01 0.18 -0.18 11 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 12 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.01 0.18 0.18 13 1 -0.05 0.06 0.28 -0.04 -0.01 -0.38 0.20 -0.07 0.37 14 1 0.03 -0.12 0.38 0.02 -0.02 0.12 -0.01 0.18 -0.18 15 1 0.03 -0.12 -0.38 -0.02 0.02 0.12 -0.01 0.18 0.18 16 1 -0.05 0.06 -0.28 0.04 0.01 -0.38 0.20 -0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.1955 1085.0977 1106.0109 Red. masses -- 1.2292 1.0424 1.8263 Frc consts -- 0.6973 0.7231 1.3163 IR Inten -- 0.0001 0.0001 2.6281 Raman Activ -- 0.7680 3.8109 7.0586 Depolar (P) -- 0.7500 0.7500 0.0510 Depolar (U) -- 0.8571 0.8571 0.0971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 0.01 0.01 0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 0.01 0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.04 7 1 0.19 0.11 0.27 -0.15 -0.15 0.25 -0.23 -0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 -0.41 10 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 -0.01 0.07 0.09 11 1 -0.19 -0.11 0.27 0.15 0.15 0.25 -0.23 -0.20 0.18 12 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 -0.01 0.07 -0.09 13 1 -0.19 0.11 -0.27 0.14 -0.15 -0.25 -0.23 0.20 -0.18 14 1 0.04 -0.20 0.27 -0.01 0.26 0.24 -0.01 -0.07 -0.09 15 1 -0.04 0.20 0.27 0.01 -0.26 0.24 -0.01 -0.07 0.09 16 1 0.19 -0.11 -0.27 -0.14 0.15 -0.25 -0.23 0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.2034 1131.2176 1160.5758 Red. masses -- 1.0767 1.9127 1.2583 Frc consts -- 0.7946 1.4421 0.9985 IR Inten -- 0.2052 26.4934 0.1512 Raman Activ -- 0.0001 0.1114 19.3395 Depolar (P) -- 0.3375 0.7500 0.3179 Depolar (U) -- 0.5047 0.8571 0.4824 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03 3 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03 6 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 -0.15 -0.16 0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36 8 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 -0.13 9 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 0.13 10 1 0.01 0.25 0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24 11 1 -0.15 -0.16 -0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36 12 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 13 1 0.15 -0.17 -0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36 14 1 -0.01 0.25 0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24 15 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 16 1 0.15 -0.17 0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5614 1188.0577 1197.9415 Red. masses -- 1.2208 1.2203 1.2365 Frc consts -- 0.9721 1.0148 1.0455 IR Inten -- 31.5329 0.0000 0.0035 Raman Activ -- 2.9925 5.4982 6.9265 Depolar (P) -- 0.7500 0.1511 0.7500 Depolar (U) -- 0.8571 0.2625 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.02 0.04 -0.02 0.00 0.01 -0.07 2 6 -0.04 0.00 -0.06 -0.05 0.00 -0.03 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 -0.03 0.02 0.03 0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 0.04 0.00 -0.06 -0.05 0.00 0.03 0.00 -0.01 0.00 6 6 -0.03 -0.02 0.03 0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 -0.02 0.07 -0.35 0.02 0.06 -0.03 0.04 -0.05 0.33 8 1 0.05 0.00 0.46 0.03 0.00 0.44 0.00 0.02 0.00 9 1 -0.05 0.00 0.46 0.03 0.00 -0.44 0.00 -0.02 0.00 10 1 -0.03 -0.02 0.09 0.03 0.02 -0.38 0.00 0.02 0.37 11 1 0.02 -0.07 -0.35 0.02 0.06 0.03 -0.04 0.05 0.33 12 1 0.03 0.02 0.09 0.03 0.02 0.38 0.00 -0.02 0.37 13 1 -0.02 -0.07 -0.35 0.02 -0.06 -0.03 -0.04 -0.05 -0.33 14 1 0.03 -0.02 0.09 0.03 -0.02 0.38 0.00 -0.02 -0.36 15 1 -0.03 0.02 0.09 0.03 -0.02 -0.38 0.00 0.02 -0.36 16 1 0.02 0.07 -0.35 0.02 -0.06 0.03 0.04 0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.2550 1396.3519 1403.1084 Red. masses -- 1.2711 1.4485 2.0923 Frc consts -- 1.1115 1.6640 2.4269 IR Inten -- 20.3937 3.4907 2.1070 Raman Activ -- 3.2231 7.0385 2.6026 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 3 6 0.00 0.03 0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 6 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 7 1 -0.09 -0.05 -0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 8 1 -0.02 0.00 -0.14 0.00 0.50 0.00 -0.18 0.00 0.04 9 1 0.02 0.00 -0.14 0.00 0.50 0.00 0.18 0.00 0.04 10 1 0.01 -0.06 -0.44 -0.05 -0.19 -0.23 -0.07 -0.41 -0.06 11 1 0.09 0.05 -0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 12 1 -0.01 0.06 -0.44 -0.05 -0.19 0.23 0.07 0.41 -0.06 13 1 -0.10 0.05 -0.14 0.06 -0.08 -0.11 -0.04 0.07 0.15 14 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 0.07 -0.41 -0.06 15 1 0.01 0.06 -0.45 0.05 -0.20 0.23 -0.07 0.41 -0.06 16 1 0.10 -0.05 -0.14 0.06 -0.08 0.11 0.04 -0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.6688 1423.4016 1582.9846 Red. masses -- 1.8758 1.3466 1.3355 Frc consts -- 2.2212 1.6074 1.9717 IR Inten -- 0.1055 0.0000 10.4302 Raman Activ -- 9.9444 8.9008 0.0180 Depolar (P) -- 0.0502 0.7500 0.7463 Depolar (U) -- 0.0956 0.8571 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.06 -0.04 0.02 0.03 -0.01 -0.02 2 6 -0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.08 -0.01 -0.01 0.06 -0.04 -0.02 -0.03 -0.01 0.02 4 6 0.08 -0.01 0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.02 5 6 -0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.08 0.01 0.01 0.06 0.04 0.02 0.03 -0.01 0.02 7 1 -0.06 -0.08 0.10 -0.06 -0.05 -0.01 -0.24 -0.19 0.08 8 1 -0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.06 0.39 0.20 0.05 0.20 0.03 0.03 -0.15 0.01 11 1 -0.06 -0.08 -0.10 0.06 0.05 -0.01 -0.24 -0.19 -0.08 12 1 0.06 0.39 -0.20 -0.05 -0.20 0.03 0.03 -0.15 -0.01 13 1 -0.06 0.08 0.10 0.06 -0.05 0.01 0.24 -0.19 -0.08 14 1 0.06 -0.39 -0.20 0.05 -0.19 -0.02 -0.03 -0.15 0.01 15 1 0.06 -0.39 0.20 -0.05 0.19 -0.02 -0.03 -0.15 -0.01 16 1 -0.06 0.08 -0.10 -0.06 0.05 0.01 0.24 -0.19 0.08 28 29 30 A" A" A' Frequencies -- 1599.7127 1671.4290 1686.9950 Red. masses -- 1.1982 1.2694 1.4882 Frc consts -- 1.8067 2.0894 2.4954 IR Inten -- 0.0000 0.5739 0.5434 Raman Activ -- 9.3516 3.5317 22.6837 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.04 0.06 -0.01 0.01 0.06 0.02 2 6 0.00 0.08 0.00 -0.03 0.00 0.02 0.01 -0.10 0.00 3 6 -0.03 0.01 0.00 0.04 -0.06 -0.01 -0.03 0.09 -0.01 4 6 0.03 -0.01 0.00 -0.04 0.06 -0.01 -0.03 0.09 0.01 5 6 0.00 -0.08 0.00 0.03 0.00 0.02 0.01 -0.10 0.00 6 6 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 0.01 0.06 -0.02 7 1 -0.30 -0.19 0.03 -0.33 -0.16 0.03 -0.17 -0.03 -0.06 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.01 0.23 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 0.01 0.23 0.00 10 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 0.03 -0.24 0.07 11 1 0.30 0.19 0.03 0.33 0.16 0.03 -0.17 -0.03 0.06 12 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 0.03 -0.24 -0.07 13 1 0.30 -0.19 -0.03 -0.33 0.16 0.03 0.35 -0.12 0.06 14 1 -0.04 -0.26 0.05 0.06 0.32 -0.04 -0.07 -0.41 0.11 15 1 0.04 0.26 0.05 -0.06 -0.32 -0.04 -0.07 -0.41 -0.11 16 1 -0.30 0.19 -0.03 0.33 -0.16 0.03 0.35 -0.12 -0.06 31 32 33 A' A" A" Frequencies -- 1687.1494 1747.5765 3301.9215 Red. masses -- 1.2533 2.8561 1.0716 Frc consts -- 2.1020 5.1393 6.8834 IR Inten -- 7.9755 0.0000 0.5389 Raman Activ -- 11.2591 22.4253 21.0113 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.03 0.12 -0.02 0.00 0.02 0.00 2 6 0.02 0.02 -0.02 0.00 -0.22 0.00 0.05 0.00 -0.01 3 6 -0.03 0.04 0.01 -0.03 0.12 0.02 0.01 -0.02 0.00 4 6 -0.03 0.04 -0.01 0.03 -0.12 0.02 -0.01 0.02 0.00 5 6 0.02 0.02 0.02 0.00 0.22 0.00 -0.05 0.00 -0.01 6 6 -0.04 -0.07 0.00 -0.03 -0.12 -0.02 0.00 -0.02 0.00 7 1 0.38 0.17 0.00 -0.20 0.00 -0.01 0.12 -0.20 -0.04 8 1 0.03 -0.05 0.00 0.00 0.38 0.00 -0.54 0.00 0.10 9 1 0.03 -0.05 0.00 0.00 -0.38 0.00 0.54 0.00 0.10 10 1 -0.07 0.39 -0.08 -0.08 0.30 -0.01 0.17 0.01 0.00 11 1 0.38 0.17 0.00 0.20 0.00 -0.01 -0.12 0.20 -0.04 12 1 -0.07 0.39 0.08 0.08 -0.30 -0.01 -0.17 -0.01 0.00 13 1 0.26 -0.14 -0.03 0.20 0.00 0.01 0.13 0.22 -0.05 14 1 -0.05 -0.24 0.04 -0.07 -0.30 0.01 -0.19 0.01 0.00 15 1 -0.05 -0.24 -0.04 0.07 0.30 0.01 0.19 -0.01 0.00 16 1 0.26 -0.14 0.03 -0.20 0.00 0.01 -0.13 -0.22 -0.05 34 35 36 A" A' A" Frequencies -- 3303.0149 3307.1386 3309.0457 Red. masses -- 1.0590 1.0817 1.0747 Frc consts -- 6.8069 6.9704 6.9336 IR Inten -- 0.0107 27.3487 30.9492 Raman Activ -- 26.9329 77.9711 1.9598 Depolar (P) -- 0.7500 0.6969 0.7500 Depolar (U) -- 0.8571 0.8214 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.04 0.00 0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.16 -0.27 -0.05 -0.09 0.15 0.03 0.11 -0.18 -0.03 8 1 -0.02 0.00 0.00 0.64 0.00 -0.11 0.40 0.00 -0.07 9 1 0.02 0.00 0.00 0.64 0.00 0.11 -0.40 0.00 -0.07 10 1 0.39 0.02 0.00 0.06 0.00 0.00 0.36 0.02 0.00 11 1 -0.16 0.27 -0.05 -0.09 0.15 -0.03 -0.11 0.18 -0.03 12 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.36 -0.02 0.00 13 1 -0.15 -0.25 0.05 -0.09 -0.15 0.03 0.10 0.17 -0.03 14 1 0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 15 1 -0.39 0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 16 1 0.15 0.25 0.05 -0.09 -0.15 -0.03 -0.10 -0.17 -0.03 37 38 39 A' A' A" Frequencies -- 3317.6299 3324.7514 3379.9368 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8461 6.9316 7.5054 IR Inten -- 30.9725 1.1317 0.0007 Raman Activ -- 0.3254 361.4858 23.3326 Depolar (P) -- 0.6279 0.0783 0.7500 Depolar (U) -- 0.7714 0.1452 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.17 -0.29 -0.06 -0.16 0.27 0.06 -0.18 0.33 0.07 8 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 10 1 -0.36 -0.02 0.00 0.36 0.02 0.00 0.30 0.02 0.00 11 1 0.17 -0.29 0.06 -0.16 0.27 -0.06 0.18 -0.33 0.07 12 1 -0.36 -0.02 0.00 0.36 0.02 0.00 -0.30 -0.02 0.00 13 1 -0.17 -0.29 0.06 -0.15 -0.26 0.05 0.19 0.34 -0.07 14 1 0.37 -0.02 0.00 0.35 -0.02 0.00 0.31 -0.03 0.00 15 1 0.37 -0.02 0.00 0.35 -0.02 0.00 -0.31 0.03 0.00 16 1 -0.17 -0.29 -0.06 -0.15 -0.26 -0.05 -0.19 -0.34 -0.07 40 41 42 A" A' A' Frequencies -- 3384.0256 3397.0059 3403.8226 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5219 7.5739 7.6038 IR Inten -- 1.5580 12.5512 40.0171 Raman Activ -- 36.0383 92.0582 97.6382 Depolar (P) -- 0.7500 0.7500 0.6056 Depolar (U) -- 0.8571 0.8571 0.7544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 0.00 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 7 1 0.19 -0.33 -0.07 0.17 -0.31 -0.07 -0.17 0.30 0.06 8 1 0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 0.02 9 1 -0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 10 1 -0.31 -0.03 0.00 0.33 0.03 0.00 -0.35 -0.03 0.00 11 1 -0.19 0.33 -0.07 0.17 -0.31 0.07 -0.17 0.30 -0.06 12 1 0.31 0.03 0.00 0.33 0.03 0.00 -0.35 -0.03 0.00 13 1 0.18 0.32 -0.07 -0.17 -0.32 0.07 -0.16 -0.30 0.06 14 1 0.29 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.29 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.32 -0.07 -0.17 -0.32 -0.07 -0.16 -0.30 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.92537 480.21198 758.21878 X 0.00000 -0.00001 1.00000 Y 0.00000 1.00000 0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18037 0.11423 Rotational constants (GHZ): 4.53538 3.75822 2.38024 1 imaginary frequencies ignored. Zero-point vibrational energy 398745.1 (Joules/Mol) 95.30236 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.25 549.70 568.62 635.85 660.93 (Kelvin) 661.68 711.14 1235.34 1244.74 1254.98 1275.15 1411.72 1561.21 1591.30 1610.28 1627.57 1669.81 1672.66 1709.35 1723.57 1752.79 2009.04 2018.76 2039.71 2047.95 2277.56 2301.63 2404.81 2427.21 2427.43 2514.37 4750.72 4752.30 4758.23 4760.97 4773.32 4783.57 4862.97 4868.85 4887.53 4897.34 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.598 8.941 Vibration 1 0.620 1.897 2.608 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257629D-56 -56.589005 -130.300999 Total V=0 0.185363D+14 13.268024 30.550754 Vib (Bot) 0.646899D-69 -69.189163 -159.313936 Vib (Bot) 1 0.130478D+01 0.115538 0.266035 Vib (Bot) 2 0.472554D+00 -0.325549 -0.749604 Vib (Bot) 3 0.452569D+00 -0.344316 -0.792816 Vib (Bot) 4 0.390566D+00 -0.408306 -0.940159 Vib (Bot) 5 0.370458D+00 -0.431262 -0.993016 Vib (Bot) 6 0.369881D+00 -0.431938 -0.994574 Vib (Bot) 7 0.334204D+00 -0.475988 -1.096002 Vib (V=0) 0.465442D+01 0.667865 1.537817 Vib (V=0) 1 0.189730D+01 0.278136 0.640433 Vib (V=0) 2 0.118797D+01 0.074807 0.172249 Vib (V=0) 3 0.117440D+01 0.069817 0.160759 Vib (V=0) 4 0.113446D+01 0.054790 0.126158 Vib (V=0) 5 0.112229D+01 0.050103 0.115367 Vib (V=0) 6 0.112194D+01 0.049970 0.115061 Vib (V=0) 7 0.110141D+01 0.041949 0.096590 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136258D+06 5.134361 11.822303 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117600 -0.000007615 -0.000075340 2 6 -0.000028753 0.000123092 0.000191925 3 6 0.000064179 -0.000113211 -0.000146977 4 6 -0.000173305 -0.000039236 0.000083450 5 6 0.000219782 0.000045675 -0.000049225 6 6 -0.000076268 -0.000020490 -0.000115443 7 1 -0.000028528 0.000018560 0.000063909 8 1 0.000093027 -0.000023439 -0.000063537 9 1 -0.000065892 0.000026064 0.000090660 10 1 -0.000006863 -0.000004990 0.000024386 11 1 0.000065973 -0.000010876 -0.000027784 12 1 0.000021560 -0.000013843 -0.000003192 13 1 -0.000031092 0.000019516 0.000052628 14 1 -0.000008480 0.000008056 0.000015210 15 1 0.000016782 0.000000187 -0.000009300 16 1 0.000055478 -0.000007449 -0.000031369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219782 RMS 0.000074875 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092947 RMS 0.000031261 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07800 0.00294 0.00918 0.01561 0.01653 Eigenvalues --- 0.01700 0.03081 0.03119 0.03764 0.03994 Eigenvalues --- 0.04919 0.04996 0.05482 0.05884 0.06442 Eigenvalues --- 0.06456 0.06619 0.06644 0.06913 0.07536 Eigenvalues --- 0.08521 0.08738 0.10152 0.13074 0.13200 Eigenvalues --- 0.14248 0.16299 0.22102 0.38558 0.38607 Eigenvalues --- 0.38959 0.39094 0.39280 0.39613 0.39769 Eigenvalues --- 0.39805 0.39885 0.40189 0.40267 0.48027 Eigenvalues --- 0.48506 0.57791 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 -0.55526 0.55491 0.15005 0.15005 -0.14989 R1 D34 D21 D41 D6 1 -0.14989 -0.11758 0.11758 -0.11752 0.11752 Angle between quadratic step and forces= 60.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049314 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00005 0.00000 0.00021 0.00021 2.61055 R2 4.04535 0.00009 0.00000 -0.00137 -0.00137 4.04398 R3 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.02996 0.00001 0.00000 0.00007 0.00007 2.03003 R5 2.61065 0.00005 0.00000 -0.00010 -0.00010 2.61055 R6 2.03409 -0.00004 0.00000 -0.00005 -0.00005 2.03404 R7 4.04369 -0.00004 0.00000 0.00029 0.00029 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R10 2.61065 0.00005 0.00000 -0.00010 -0.00010 2.61055 R11 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61034 -0.00005 0.00000 0.00021 0.00021 2.61055 R14 2.03409 -0.00004 0.00000 -0.00005 -0.00005 2.03404 R15 2.02996 0.00001 0.00000 0.00007 0.00007 2.03003 R16 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 A1 1.80412 -0.00002 0.00000 0.00030 0.00030 1.80442 A2 2.08824 0.00000 0.00000 -0.00014 -0.00015 2.08810 A3 2.07475 -0.00001 0.00000 -0.00036 -0.00036 2.07439 A4 1.76306 0.00005 0.00000 0.00100 0.00100 1.76406 A5 1.59492 -0.00001 0.00000 0.00020 0.00020 1.59513 A6 2.00192 0.00000 0.00000 -0.00027 -0.00027 2.00165 A7 2.12347 0.00009 0.00000 0.00032 0.00032 2.12379 A8 2.05036 -0.00005 0.00000 -0.00047 -0.00047 2.04989 A9 2.05034 -0.00005 0.00000 -0.00045 -0.00045 2.04989 A10 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A12 2.07446 -0.00001 0.00000 -0.00008 -0.00008 2.07439 A13 1.76348 0.00004 0.00000 0.00058 0.00058 1.76406 A14 1.59513 0.00001 0.00000 -0.00001 -0.00001 1.59512 A15 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 A16 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.59513 0.00001 0.00000 -0.00001 -0.00001 1.59512 A18 1.76348 0.00004 0.00000 0.00058 0.00058 1.76406 A19 2.07446 -0.00001 0.00000 -0.00008 -0.00008 2.07439 A20 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A21 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 A22 2.12347 0.00009 0.00000 0.00032 0.00032 2.12379 A23 2.05034 -0.00005 0.00000 -0.00045 -0.00045 2.04989 A24 2.05036 -0.00005 0.00000 -0.00047 -0.00047 2.04989 A25 1.80412 -0.00002 0.00000 0.00030 0.00030 1.80442 A26 1.59492 -0.00001 0.00000 0.00020 0.00020 1.59513 A27 1.76306 0.00005 0.00000 0.00100 0.00100 1.76406 A28 2.07475 -0.00001 0.00000 -0.00036 -0.00036 2.07439 A29 2.08824 0.00000 0.00000 -0.00014 -0.00015 2.08810 A30 2.00192 0.00000 0.00000 -0.00027 -0.00027 2.00165 D1 1.13055 -0.00003 0.00000 -0.00041 -0.00041 1.13015 D2 -1.63951 0.00001 0.00000 0.00150 0.00150 -1.63800 D3 3.07097 0.00002 0.00000 0.00098 0.00098 3.07194 D4 0.30090 0.00006 0.00000 0.00289 0.00289 0.30379 D5 -0.60029 -0.00001 0.00000 -0.00071 -0.00071 -0.60100 D6 2.91283 0.00003 0.00000 0.00120 0.00120 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09696 0.00001 0.00000 0.00027 0.00027 -2.09669 D9 2.17032 0.00001 0.00000 0.00038 0.00038 2.17070 D10 -2.17032 -0.00001 0.00000 -0.00038 -0.00038 -2.17070 D11 2.01591 0.00000 0.00000 -0.00011 -0.00011 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09696 -0.00001 0.00000 -0.00027 -0.00027 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01591 0.00000 0.00000 0.00011 0.00011 -2.01580 D16 -1.13071 0.00003 0.00000 0.00056 0.00056 -1.13015 D17 -3.07183 -0.00002 0.00000 -0.00011 -0.00011 -3.07194 D18 0.60048 0.00003 0.00000 0.00052 0.00052 0.60100 D19 1.63936 -0.00002 0.00000 -0.00136 -0.00136 1.63800 D20 -0.30176 -0.00006 0.00000 -0.00203 -0.00203 -0.30379 D21 -2.91264 -0.00001 0.00000 -0.00139 -0.00139 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00001 0.00000 -0.00008 -0.00008 2.09669 D24 -2.17058 0.00000 0.00000 -0.00012 -0.00012 -2.17070 D25 2.17058 0.00000 0.00000 0.00012 0.00012 2.17070 D26 -2.01584 0.00000 0.00000 0.00004 0.00004 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00001 0.00000 0.00008 0.00008 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01584 0.00000 0.00000 -0.00004 -0.00004 2.01580 D31 1.13071 -0.00003 0.00000 -0.00056 -0.00056 1.13015 D32 -1.63936 0.00002 0.00000 0.00136 0.00136 -1.63800 D33 -0.60048 -0.00003 0.00000 -0.00052 -0.00052 -0.60100 D34 2.91264 0.00001 0.00000 0.00139 0.00139 2.91404 D35 3.07183 0.00002 0.00000 0.00011 0.00011 3.07194 D36 0.30176 0.00006 0.00000 0.00203 0.00203 0.30379 D37 -1.13055 0.00003 0.00000 0.00041 0.00041 -1.13015 D38 0.60029 0.00001 0.00000 0.00071 0.00071 0.60100 D39 -3.07097 -0.00002 0.00000 -0.00098 -0.00098 -3.07194 D40 1.63951 -0.00001 0.00000 -0.00150 -0.00150 1.63800 D41 -2.91283 -0.00003 0.00000 -0.00120 -0.00120 -2.91404 D42 -0.30090 -0.00006 0.00000 -0.00289 -0.00289 -0.30379 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001736 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-5.228430D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1407 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3685 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6476 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8742 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.016 -DE/DX = 0.0001 ! ! A5 A(6,1,12) 91.3822 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7018 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6661 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4772 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 117.4758 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 103.3857 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6455 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8579 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0399 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3944 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6923 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3857 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3944 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0399 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8579 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6455 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6923 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6661 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4758 -DE/DX = -0.0001 ! ! A24 A(6,5,9) 117.4772 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 103.3685 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3822 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.016 -DE/DX = 0.0001 ! ! A28 A(5,6,10) 118.8742 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6476 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7018 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.776 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9369 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9534 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.2405 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3941 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.893 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1467 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3502 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3502 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5032 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1467 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5032 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7847 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0029 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4047 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9285 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2898 -DE/DX = -0.0001 ! ! D21 D(8,2,3,14) -166.8821 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1361 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3648 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3648 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4991 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1361 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4991 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7847 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9285 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4047 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.8821 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0029 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2898 -DE/DX = 0.0001 ! ! D37 D(4,5,6,1) -64.776 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3941 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9534 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9369 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.893 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.2405 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RHF|3-21G|C6H10|AED12|25-Mar-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||aed 12 boat 2||0,1|C,-0.6319303457,2.7136322517,0.063738248|C,-1.384319568 3,1.5570605295,0.1295708642|C,-0.8499885106,0.3695371166,0.5908890755| C,0.6487488227,-0.0973107073,-0.8633119433|C,0.5624259811,0.9506607934 ,-1.7593254077|C,0.8674226897,2.2465926403,-1.3910601768|H,-1.05996819 25,3.6023898972,-0.3607702445|H,-2.2609334904,1.4987698807,-0.49234101 06|H,-0.0639764678,0.814430749,-2.624013499|H,1.6507931992,2.411592254 3,-0.6747978622|H,0.72684097,3.0458094006,-2.0944827816|H,0.1151423677 ,2.8899384147,0.8152197375|H,-1.4442710004,-0.5246881916,0.5680929115| H,-0.1165495879,0.4010550315,1.375137171|H,1.4188054113,-0.077198979,- 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