Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4272. 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 24-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.12167 2.77315 -0.45952 C 1.12852 1.58875 0.15316 C 0.60403 0.3053 -0.43017 C -0.51289 -0.01792 0.592 C -0.36528 1.15646 1.52025 C -1.30548 2.07076 1.76174 H 1.51035 3.66858 0.01833 H 1.53078 1.51939 1.16586 H 0.60389 1.25115 2.01412 H -2.28611 2.01968 1.29205 H -1.13592 2.90279 2.44012 H 0.72979 2.89245 -1.46801 H 1.36164 -0.49116 -0.4625 H 0.2258 0.42153 -1.45436 H -1.50812 -0.08024 0.13246 H -0.3348 -0.98209 1.09003 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60403 -0.3053 0.43017 C -1.12852 -1.58875 -0.15316 C -1.12167 -2.77315 0.45952 C 1.30548 -2.07076 -1.76174 C 0.36528 -1.15646 -1.52025 C 0.51289 0.01792 -0.592 H -1.36164 0.49116 0.4625 H -1.53078 -1.51939 -1.16586 H -0.60389 -1.25115 -2.01412 H 1.50812 0.08024 -0.13246 H 0.3348 0.98209 -1.09003 H -0.2258 -0.42153 1.45436 H -1.51035 -3.66858 -0.01833 H -0.72979 -2.89245 1.46801 H 2.28611 -2.01968 -1.29205 H 1.13592 -2.90279 -2.44012 Iteration 1 RMS(Cart)= 0.09412566 RMS(Int)= 0.90978784 Iteration 2 RMS(Cart)= 0.05295081 RMS(Int)= 0.90413485 Iteration 3 RMS(Cart)= 0.04844802 RMS(Int)= 0.90233637 Iteration 4 RMS(Cart)= 0.04409111 RMS(Int)= 0.90317144 Iteration 5 RMS(Cart)= 0.03917801 RMS(Int)= 0.90597289 Iteration 6 RMS(Cart)= 0.03515716 RMS(Int)= 0.91013404 Iteration 7 RMS(Cart)= 0.03334253 RMS(Int)= 0.91347570 Iteration 8 RMS(Cart)= 0.01779630 RMS(Int)= 0.91573703 Iteration 9 RMS(Cart)= 0.00219803 RMS(Int)= 0.91663973 Iteration 10 RMS(Cart)= 0.00094190 RMS(Int)= 0.91698693 Iteration 11 RMS(Cart)= 0.00046739 RMS(Int)= 0.91712589 Iteration 12 RMS(Cart)= 0.00026175 RMS(Int)= 0.91718527 Iteration 13 RMS(Cart)= 0.00015785 RMS(Int)= 0.91721279 Iteration 14 RMS(Cart)= 0.00009841 RMS(Int)= 0.91722666 Iteration 15 RMS(Cart)= 0.00006216 RMS(Int)= 0.91723420 Iteration 16 RMS(Cart)= 0.00003946 RMS(Int)= 0.91723855 Iteration 17 RMS(Cart)= 0.00002509 RMS(Int)= 0.91724115 Iteration 18 RMS(Cart)= 0.00001597 RMS(Int)= 0.91724275 Iteration 19 RMS(Cart)= 0.00001017 RMS(Int)= 0.91724375 Iteration 20 RMS(Cart)= 0.00000647 RMS(Int)= 0.91724438 Iteration 21 RMS(Cart)= 0.00000412 RMS(Int)= 0.91724478 Iteration 22 RMS(Cart)= 0.00000263 RMS(Int)= 0.91724503 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724519 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724529 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724536 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724540 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.91724543 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91724544 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724545 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724546 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724547 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724547 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724547 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724547 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6750 0.1613 0.1551 0.9615 2 6.3576 4.6780 -1.7160 -1.6796 0.9788 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6869 -0.1613 -0.1556 0.9647 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6052 1.7160 1.6796 0.9788 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6869 -0.1613 -0.1556 0.9647 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6750 0.1613 0.1551 0.9615 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0643 1.3995 0.3405 0.3352 0.9843 18 2.1269 2.1215 -0.0782 -0.0055 0.0702 19 2.1234 2.0949 -0.0751 -0.0285 0.3794 20 1.7110 1.7312 0.1168 0.0202 0.1730 21 1.9550 1.8684 0.0079 -0.0866 22 2.0329 2.0221 -0.0857 -0.0108 0.1262 23 2.1869 2.1881 0.0000 0.0012 24 2.0765 2.0482 -0.0284 -0.0283 0.9967 25 2.0197 2.0469 0.0284 0.0272 0.9576 26 1.7453 1.4140 -0.3405 -0.3313 0.9731 27 1.9705 2.0940 0.0782 0.1235 1.5791 28 1.9731 2.0677 0.0751 0.0946 1.2595 29 1.9447 1.8976 -0.1168 -0.0471 0.4029 30 1.9708 2.0452 -0.0079 0.0744 31 1.8614 1.8987 0.0857 0.0373 0.4347 32 1.7453 1.4140 -0.3405 -0.3313 0.9731 33 1.9708 2.0452 -0.0079 0.0744 34 1.9447 1.8976 -0.1168 -0.0471 0.4029 35 1.9731 2.0677 0.0751 0.0946 1.2595 36 1.9705 2.0940 0.0782 0.1235 1.5791 37 1.8614 1.8987 0.0857 0.0373 0.4347 38 2.1869 2.1881 0.0000 0.0012 39 2.0197 2.0469 0.0284 0.0272 0.9576 40 2.0765 2.0482 -0.0284 -0.0283 0.9967 41 1.0643 1.3995 0.3405 0.3352 0.9843 42 1.9550 1.8684 0.0079 -0.0866 43 1.7110 1.7312 0.1168 0.0202 0.1730 44 2.1234 2.0949 -0.0751 -0.0285 0.3794 45 2.1269 2.1215 -0.0782 -0.0055 0.0702 46 2.0329 2.0221 -0.0857 -0.0108 0.1262 47 1.7208 1.8935 0.1746 0.1727 0.9892 48 -1.4069 -1.2440 0.1744 0.1629 0.9340 49 3.1343 -2.7348 -2.6397 -5.8691 2.2234 50 0.0066 0.4109 0.5017 0.4043 0.8058 51 -0.0122 0.0765 -0.0089 0.0887 52 -3.1399 -3.0610 3.1325 0.0789 0.0252 53 0.0000 0.0000 0.0000 0.0000 54 -2.0077 -2.0693 -0.0469 -0.0616 1.3124 55 2.1311 2.1059 -0.0220 -0.0251 1.1437 56 -2.1311 -2.1059 0.0220 0.0251 1.1437 57 2.1444 2.1080 -0.0250 -0.0365 1.4610 58 0.0000 0.0000 0.0000 0.0000 59 2.0077 2.0693 0.0469 0.0616 1.3124 60 0.0000 0.0000 0.0000 0.0000 61 -2.1444 -2.1080 0.0250 0.0365 1.4610 62 -2.0700 -1.9006 0.1746 0.1694 0.9701 63 2.1451 2.5238 -2.6397 0.3787 -0.1435 64 0.0300 0.1262 -0.0089 0.0962 65 1.0581 1.2369 0.1744 0.1788 1.0253 66 -1.0100 -0.6218 0.5017 0.3882 0.7737 67 -3.1251 -3.0195 3.1325 0.1056 0.0337 68 0.0000 0.0000 0.0000 0.0000 69 2.1016 2.0504 -0.0469 -0.0512 1.0914 70 -2.0871 -2.0721 -0.0220 0.0150 -0.6815 71 2.0871 2.0721 0.0220 -0.0150 -0.6815 72 -2.0945 -2.1607 -0.0250 -0.0662 2.6534 73 0.0000 0.0000 0.0000 0.0000 74 -2.1016 -2.0504 0.0469 0.0512 1.0914 75 0.0000 0.0000 0.0000 0.0000 76 2.0945 2.1607 0.0250 0.0662 2.6534 77 2.0700 1.9006 -0.1746 -0.1694 0.9701 78 -1.0581 -1.2369 -0.1744 -0.1788 1.0253 79 -0.0300 -0.1262 0.0089 -0.0962 80 3.1251 3.0195 -3.1325 -0.1056 0.0337 81 -2.1451 -2.5238 2.6397 -0.3787 -0.1435 82 1.0100 0.6218 -0.5017 -0.3882 0.7737 83 -1.7208 -1.8935 -0.1746 -0.1727 0.9892 84 0.0122 -0.0765 0.0089 -0.0887 85 -3.1343 2.7348 2.6397 5.8691 2.2234 86 1.4069 1.2440 -0.1744 -0.1629 0.9340 87 3.1399 3.0610 -3.1325 -0.0789 0.0252 88 -0.0066 -0.4109 -0.5017 -0.4043 0.8058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4755 3.3643 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.437 1.5482 3.3643 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.1852 60.9821 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5505 121.865 112.9015 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0264 121.6596 113.0504 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.19 98.0318 111.4214 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.0523 112.0153 112.9205 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.855 116.4749 106.652 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3687 125.3009 125.3009 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3527 118.9767 115.718 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2782 115.718 118.9767 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.0162 100.0 60.9821 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.9785 112.9015 121.865 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4722 113.0504 121.6596 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.7239 111.4214 98.0318 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.1805 112.9205 112.0153 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.7871 106.652 116.4749 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0162 100.0 60.9821 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.1805 112.9205 112.0153 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.7239 111.4214 98.0318 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4722 113.0504 121.6596 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.9785 112.9015 121.865 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7871 106.652 116.4749 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3687 125.3009 125.3009 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2782 115.718 118.9767 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3527 118.9767 115.718 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1852 60.9821 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.0523 112.0153 112.9205 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.19 98.0318 111.4214 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.0264 121.6596 113.0504 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5505 121.865 112.9015 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.855 116.4749 106.652 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.4901 98.5957 118.5999 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.2765 -80.6081 -60.627 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.6929 179.5816 -122.9051 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.5405 0.3778 57.868 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.3824 -0.7012 -1.7185 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.3842 -179.905 179.0546 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.5628 -115.0325 -120.4124 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.6598 122.1007 119.5809 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6598 -122.1007 -119.5809 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.7774 122.8667 120.0067 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.5628 115.0325 120.4124 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.7774 -122.8667 -120.0067 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.8967 -118.5999 -98.5957 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.6046 122.9051 -179.5816 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.2303 1.7185 0.7012 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.8701 60.627 80.6081 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.6286 -57.868 -0.3778 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -173.0029 -179.0546 179.905 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4767 120.4124 115.0325 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7223 -119.5809 -122.1007 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7223 119.5809 122.1007 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.8011 -120.0067 -122.8667 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.4767 -120.4124 -115.0325 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.8011 120.0067 122.8667 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.8967 118.5999 98.5957 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.8701 -60.627 -80.6081 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.2303 -1.7185 -0.7012 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 173.0029 179.0546 -179.905 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.6046 -122.9051 179.5816 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6286 57.868 0.3778 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.4901 -98.5957 -118.5999 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.3824 0.7012 1.7185 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.6929 -179.5816 122.9051 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.2765 80.6081 60.627 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.3842 179.905 -179.0546 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.5405 -0.3778 -57.868 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 0.741289 2.803036 -0.192641 2 6 0 1.100832 1.476496 0.146235 3 6 0 0.960575 0.343661 -0.701521 4 6 0 -0.797558 -0.165120 0.907468 5 6 0 -0.336937 1.060425 1.462035 6 6 0 -1.044653 2.286208 1.441797 7 1 0 1.192563 3.663733 0.308169 8 1 0 1.516784 1.308175 1.141640 9 1 0 0.645015 1.055897 1.939456 10 1 0 -1.996966 2.359353 0.909895 11 1 0 -0.845318 3.073997 2.173174 12 1 0 0.251549 3.010044 -1.147876 13 1 0 1.705341 -0.456164 -0.672179 14 1 0 0.656620 0.503815 -1.739371 15 1 0 -1.822075 -0.213487 0.529053 16 1 0 -0.559178 -1.111486 1.400238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415562 0.000000 3 C 2.521026 1.421857 0.000000 4 C 3.519693 2.622644 2.436952 0.000000 5 C 2.633860 1.992893 2.622644 1.421857 0.000000 6 C 2.475498 2.633860 3.519693 2.521026 1.415562 7 H 1.093278 2.195140 3.477955 4.356587 3.232335 8 H 2.148559 1.091869 2.153345 2.753473 1.897449 9 H 2.758188 1.897449 2.753473 2.153345 1.091869 10 H 2.985043 3.310433 3.925140 2.794915 2.178938 11 H 2.861437 3.232335 4.356587 3.477955 2.195140 12 H 1.093239 2.178938 2.794915 3.925140 3.310433 13 H 3.432454 2.184126 1.093278 2.973969 3.320513 14 H 2.772357 2.167705 1.093239 3.093197 3.397937 15 H 4.023815 3.397937 3.093197 1.093239 2.167705 16 H 4.421760 3.320513 2.973969 1.093278 2.184126 6 7 8 9 10 6 C 0.000000 7 H 2.861437 0.000000 8 H 2.758188 2.519612 0.000000 9 H 2.148559 3.124374 1.208361 0.000000 10 H 1.093239 3.498082 3.674931 3.120746 0.000000 11 H 1.093278 2.824710 3.124374 2.519612 1.852804 12 H 2.985043 1.852804 3.120746 3.674931 3.116671 13 H 4.421760 4.265862 2.537397 3.198633 4.912960 14 H 4.023815 3.803254 3.112411 3.720040 4.183677 15 H 2.772357 4.916265 3.720040 3.112411 2.606748 16 H 3.432454 5.202300 3.198633 2.537397 3.788720 11 12 13 14 15 11 H 0.000000 12 H 3.498082 0.000000 13 H 5.202300 3.788720 0.000000 14 H 4.916265 2.606748 1.777716 0.000000 15 H 3.803254 4.183677 3.734235 3.435724 0.000000 16 H 4.265862 4.912960 3.138854 3.734235 1.777716 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 0.718602 1.047442 1.237749 2 6 0 -0.373496 0.179739 0.996447 3 6 0 -0.373496 -1.224676 1.218476 4 6 0 -0.373496 -1.224676 -1.218476 5 6 0 -0.373496 0.179739 -0.996447 6 6 0 0.718602 1.047442 -1.237749 7 1 0 0.571976 2.116681 1.412355 8 1 0 -1.290351 0.624355 0.604180 9 1 0 -1.290351 0.624355 -0.604180 10 1 0 1.680914 0.639578 -1.558336 11 1 0 0.571976 2.116681 -1.412355 12 1 0 1.680914 0.639578 1.558336 13 1 0 -1.281516 -1.722261 1.569427 14 1 0 0.489318 -1.673382 1.717862 15 1 0 0.489318 -1.673382 -1.717862 16 1 0 -1.281516 -1.722261 -1.569427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2843950 3.7897425 2.3161946 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 226.5231266419 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= 5.39D-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) = -231.411390033 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0025 ********************************************************************** 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 -- -11.17941 -11.17859 -11.17844 -11.17776 -11.17579 Alpha occ. eigenvalues -- -11.17492 -1.10927 -1.01576 -0.92388 -0.87927 Alpha occ. eigenvalues -- -0.82565 -0.71033 -0.66473 -0.60733 -0.60328 Alpha occ. eigenvalues -- -0.56704 -0.54275 -0.53081 -0.51106 -0.48719 Alpha occ. eigenvalues -- -0.44001 -0.26578 -0.25408 Alpha virt. eigenvalues -- 0.09310 0.11016 0.23610 0.29126 0.30395 Alpha virt. eigenvalues -- 0.31685 0.34754 0.34794 0.35534 0.35719 Alpha virt. eigenvalues -- 0.36966 0.39224 0.48990 0.50361 0.54016 Alpha virt. eigenvalues -- 0.58127 0.62256 0.83010 0.86550 0.94698 Alpha virt. eigenvalues -- 0.97199 0.97884 1.02560 1.02868 1.03980 Alpha virt. eigenvalues -- 1.05831 1.05931 1.10870 1.15467 1.21391 Alpha virt. eigenvalues -- 1.21422 1.25349 1.27520 1.30768 1.30990 Alpha virt. eigenvalues -- 1.34694 1.34784 1.35599 1.36003 1.37081 Alpha virt. eigenvalues -- 1.43268 1.45618 1.59819 1.62258 1.67274 Alpha virt. eigenvalues -- 1.77104 1.82382 2.06215 2.11020 2.31739 Alpha virt. eigenvalues -- 2.95058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271437 0.495529 -0.070649 -0.003614 -0.056298 -0.005830 2 C 0.495529 5.861460 0.432490 -0.054418 -0.506529 -0.056298 3 C -0.070649 0.432490 5.249165 0.074908 -0.054418 -0.003614 4 C -0.003614 -0.054418 0.074908 5.249165 0.432490 -0.070649 5 C -0.056298 -0.506529 -0.054418 0.432490 5.861460 0.495529 6 C -0.005830 -0.056298 -0.003614 -0.070649 0.495529 5.271437 7 H 0.389422 -0.047074 0.001756 -0.000027 0.000844 -0.000662 8 H -0.045479 0.423697 -0.045114 0.003000 -0.054313 0.001733 9 H 0.001733 -0.054313 0.003000 -0.045114 0.423697 -0.045479 10 H -0.000913 0.000986 0.000133 0.000592 -0.051629 0.393131 11 H -0.000662 0.000844 -0.000027 0.001756 -0.047074 0.389422 12 H 0.393131 -0.051629 0.000592 0.000133 0.000986 -0.000913 13 H 0.002009 -0.047783 0.387872 -0.001745 0.000581 -0.000011 14 H -0.000226 -0.052823 0.391243 -0.000160 0.001132 0.000104 15 H 0.000104 0.001132 -0.000160 0.391243 -0.052823 -0.000226 16 H -0.000011 0.000581 -0.001745 0.387872 -0.047783 0.002009 7 8 9 10 11 12 1 C 0.389422 -0.045479 0.001733 -0.000913 -0.000662 0.393131 2 C -0.047074 0.423697 -0.054313 0.000986 0.000844 -0.051629 3 C 0.001756 -0.045114 0.003000 0.000133 -0.000027 0.000592 4 C -0.000027 0.003000 -0.045114 0.000592 0.001756 0.000133 5 C 0.000844 -0.054313 0.423697 -0.051629 -0.047074 0.000986 6 C -0.000662 0.001733 -0.045479 0.393131 0.389422 -0.000913 7 H 0.463186 -0.000760 0.000117 0.000005 -0.000069 -0.022384 8 H -0.000760 0.505308 -0.030541 -0.000097 0.000117 0.001980 9 H 0.000117 -0.030541 0.505308 0.001980 -0.000760 -0.000097 10 H 0.000005 -0.000097 0.001980 0.466334 -0.022384 -0.000165 11 H -0.000069 0.000117 -0.000760 -0.022384 0.463186 0.000005 12 H -0.022384 0.001980 -0.000097 -0.000165 0.000005 0.466334 13 H -0.000049 -0.002142 0.000156 0.000001 0.000000 -0.000010 14 H 0.000027 0.002256 -0.000117 -0.000015 0.000001 0.001587 15 H 0.000001 -0.000117 0.002256 0.001587 0.000027 -0.000015 16 H 0.000000 0.000156 -0.002142 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002009 -0.000226 0.000104 -0.000011 2 C -0.047783 -0.052823 0.001132 0.000581 3 C 0.387872 0.391243 -0.000160 -0.001745 4 C -0.001745 -0.000160 0.391243 0.387872 5 C 0.000581 0.001132 -0.052823 -0.047783 6 C -0.000011 0.000104 -0.000226 0.002009 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002142 0.002256 -0.000117 0.000156 9 H 0.000156 -0.000117 0.002256 -0.002142 10 H 0.000001 -0.000015 0.001587 -0.000010 11 H 0.000000 0.000001 0.000027 -0.000049 12 H -0.000010 0.001587 -0.000015 0.000001 13 H 0.482627 -0.032476 0.000011 -0.000108 14 H -0.032476 0.486131 -0.000137 0.000011 15 H 0.000011 -0.000137 0.486131 -0.032476 16 H -0.000108 0.000011 -0.032476 0.482627 Mulliken charges: 1 1 C -0.369685 2 C -0.345854 3 C -0.365434 4 C -0.365434 5 C -0.345854 6 C -0.369685 7 H 0.215666 8 H 0.240315 9 H 0.240315 10 H 0.210464 11 H 0.215666 12 H 0.210464 13 H 0.211067 14 H 0.203462 15 H 0.203462 16 H 0.211067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056444 2 C -0.105539 3 C 0.049095 4 C 0.049095 5 C -0.105539 6 C 0.056444 Electronic spatial extent (au): = 605.1288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1819 Y= 0.4972 Z= 0.0000 Tot= 0.5294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7780 YY= -37.4058 ZZ= -42.7620 XY= 0.2096 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2040 YY= 1.5761 ZZ= -3.7801 XY= 0.2096 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2791 YYY= 6.6041 ZZZ= 0.0000 XYY= -0.6086 XXY= -1.1448 XXZ= 0.0000 XZZ= 4.6349 YZZ= -5.6245 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2603 YYYY= -291.7105 ZZZZ= -427.0137 XXXY= -48.7051 XXXZ= 0.0000 YYYX= -46.4781 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1358 XXZZ= -82.8191 YYZZ= -100.7382 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.3483 N-N= 2.265231266419D+02 E-N=-9.906910600201D+02 KE= 2.308282887920D+02 Symmetry A' KE= 1.149078286609D+02 Symmetry A" KE= 1.159204601311D+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 0.025815148 -0.048108644 -0.006212667 2 6 0.102719262 0.061559048 -0.116704066 3 6 0.007935370 0.026017182 0.003899354 4 6 -0.004447878 0.022433633 0.015232114 5 6 -0.133933111 -0.006925030 0.099872758 6 6 0.007516104 -0.053404146 0.010534044 7 1 -0.013853575 -0.014258048 0.003247305 8 1 0.043656565 0.017512909 -0.062322574 9 1 -0.066437046 -0.014346731 0.038431642 10 1 0.013426232 -0.002582428 0.005024147 11 1 0.007956380 -0.007946534 -0.016712482 12 1 0.005014156 -0.005016772 0.012722615 13 1 -0.016610821 0.002608434 0.017521713 14 1 -0.009739920 0.001628512 0.015207276 15 1 0.014395960 0.008613118 -0.006881124 16 1 0.016587176 0.012215497 -0.012860052 ------------------------------------------------------------------- Cartesian Forces: Max 0.133933111 RMS 0.040501172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112830628 RMS 0.036731356 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01764 0.01841 0.01841 0.03172 Eigenvalues --- 0.03227 0.03673 0.03856 0.04860 0.04875 Eigenvalues --- 0.05069 0.05096 0.05180 0.05972 0.07411 Eigenvalues --- 0.07466 0.07727 0.08235 0.08392 0.08835 Eigenvalues --- 0.08842 0.10063 0.10231 0.12577 0.15996 Eigenvalues --- 0.16000 0.17477 0.21943 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.34597 0.38111 0.40748 Eigenvalues --- 0.41721 0.428861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D30 D26 D11 1 0.23034 0.22309 0.22216 0.22216 0.22134 D15 D12 D27 D28 D23 1 0.22134 0.21960 0.21397 0.20116 0.20116 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05476 -0.05476 0.01907 0.05096 2 R2 -0.58250 0.58250 0.00000 0.01764 3 R3 0.00413 -0.00413 0.03454 0.01841 4 R4 0.00303 -0.00303 0.00000 0.01841 5 R5 -0.05476 0.05476 -0.06981 0.03172 6 R6 0.00000 0.00000 0.00000 0.03227 7 R7 0.58250 -0.58250 0.00000 0.03673 8 R8 -0.00413 0.00413 0.07076 0.03856 9 R9 -0.00303 0.00303 0.00211 0.04860 10 R10 -0.05476 0.05476 0.00000 0.04875 11 R11 -0.00303 0.00303 0.00000 0.05069 12 R12 -0.00413 0.00413 0.00000 0.00732 13 R13 0.05476 -0.05476 -0.00612 0.05180 14 R14 0.00000 0.00000 -0.00149 0.05972 15 R15 0.00303 -0.00303 0.00000 0.07411 16 R16 0.00413 -0.00413 -0.01036 0.07466 17 A1 0.11365 -0.11365 -0.01313 0.07727 18 A2 -0.01402 0.01402 0.00000 0.08235 19 A3 -0.01326 0.01326 0.00079 0.08392 20 A4 0.03511 -0.03511 0.00000 0.08835 21 A5 -0.00573 0.00573 0.00070 0.08842 22 A6 -0.01876 0.01876 0.00000 0.10063 23 A7 0.00038 -0.00038 -0.08352 0.10231 24 A8 -0.00980 0.00980 0.00000 0.12577 25 A9 0.00942 -0.00942 0.00088 0.15996 26 A10 -0.11335 0.11335 0.00000 0.16000 27 A11 0.03652 -0.03652 0.00000 0.17477 28 A12 0.03439 -0.03439 0.06567 0.21943 29 A13 -0.03827 0.03827 -0.00165 0.34434 30 A14 0.00308 -0.00308 -0.00854 0.34437 31 A15 0.03172 -0.03172 -0.00867 0.34437 32 A16 -0.11335 0.11335 -0.00713 0.34437 33 A17 0.00308 -0.00308 -0.00100 0.34440 34 A18 -0.03827 0.03827 0.00000 0.34441 35 A19 0.03439 -0.03439 -0.01290 0.34441 36 A20 0.03652 -0.03652 0.00000 0.34441 37 A21 0.03172 -0.03172 -0.02147 0.34597 38 A22 0.00038 -0.00038 -0.02142 0.34597 39 A23 0.00942 -0.00942 0.00000 0.38111 40 A24 -0.00980 0.00980 0.00000 0.40748 41 A25 0.11365 -0.11365 -0.01923 0.41721 42 A26 -0.00573 0.00573 -0.07242 0.42886 43 A27 0.03511 -0.03511 0.000001000.00000 44 A28 -0.01326 0.01326 0.000001000.00000 45 A29 -0.01402 0.01402 0.000001000.00000 46 A30 -0.01876 0.01876 0.000001000.00000 47 D1 0.05544 -0.05544 0.000001000.00000 48 D2 0.05512 -0.05512 0.000001000.00000 49 D3 0.16694 -0.16694 0.000001000.00000 50 D4 0.16662 -0.16662 0.000001000.00000 51 D5 -0.00117 0.00117 0.000001000.00000 52 D6 -0.00149 0.00149 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01529 0.01529 0.000001000.00000 55 D9 -0.00825 0.00825 0.000001000.00000 56 D10 0.00825 -0.00825 0.000001000.00000 57 D11 -0.00703 0.00703 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01529 -0.01529 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00703 -0.00703 0.000001000.00000 62 D16 0.05563 -0.05563 0.000001000.00000 63 D17 0.16248 -0.16248 0.000001000.00000 64 D18 0.00255 -0.00255 0.000001000.00000 65 D19 0.05590 -0.05590 0.000001000.00000 66 D20 0.16276 -0.16276 0.000001000.00000 67 D21 0.00283 -0.00283 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01723 0.01723 0.000001000.00000 70 D24 -0.00436 0.00436 0.000001000.00000 71 D25 0.00436 -0.00436 0.000001000.00000 72 D26 -0.01287 0.01287 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01723 -0.01723 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01287 -0.01287 0.000001000.00000 77 D31 -0.05563 0.05563 0.000001000.00000 78 D32 -0.05590 0.05590 0.000001000.00000 79 D33 -0.00255 0.00255 0.000001000.00000 80 D34 -0.00283 0.00283 0.000001000.00000 81 D35 -0.16248 0.16248 0.000001000.00000 82 D36 -0.16276 0.16276 0.000001000.00000 83 D37 -0.05544 0.05544 0.000001000.00000 84 D38 0.00117 -0.00117 0.000001000.00000 85 D39 -0.16694 0.16694 0.000001000.00000 86 D40 -0.05512 0.05512 0.000001000.00000 87 D41 0.00149 -0.00149 0.000001000.00000 88 D42 -0.16662 0.16662 0.000001000.00000 RFO step: Lambda0=5.730732565D-02 Lambda=-1.26691202D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.03524079 RMS(Int)= 0.00317764 Iteration 2 RMS(Cart)= 0.00446110 RMS(Int)= 0.00025467 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025466 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67502 -0.08903 0.00000 0.00964 0.00965 2.68468 R2 4.67801 0.11283 0.00000 -0.16181 -0.16189 4.51613 R3 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 R4 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06525 R5 2.68692 -0.05788 0.00000 -0.02456 -0.02457 2.66235 R6 2.06333 -0.04289 0.00000 -0.00511 -0.00511 2.05823 R7 4.60517 0.08807 0.00000 0.23022 0.23030 4.83547 R8 2.06600 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R9 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R10 2.68692 -0.05788 0.00000 -0.02456 -0.02457 2.66235 R11 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R12 2.06600 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R13 2.67502 -0.08903 0.00000 0.00964 0.00965 2.68468 R14 2.06333 -0.04289 0.00000 -0.00511 -0.00511 2.05823 R15 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06525 R16 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 A1 1.39950 0.04229 0.00000 0.04987 0.04976 1.44926 A2 2.12146 -0.00341 0.00000 -0.00581 -0.00695 2.11451 A3 2.09486 -0.00629 0.00000 -0.00563 -0.00583 2.08903 A4 1.73119 0.01527 0.00000 0.01577 0.01611 1.74730 A5 1.86842 -0.05300 0.00000 -0.01401 -0.01403 1.85439 A6 2.02205 0.00758 0.00000 -0.00530 -0.00557 2.01649 A7 2.18810 0.06038 0.00000 0.00842 0.00843 2.19653 A8 2.04819 -0.03097 0.00000 -0.00765 -0.00766 2.04053 A9 2.04689 -0.02949 0.00000 -0.00080 -0.00081 2.04608 A10 1.41400 0.04898 0.00000 -0.02639 -0.02646 1.38754 A11 2.09402 -0.00989 0.00000 0.01055 0.01009 2.10411 A12 2.06773 -0.01341 0.00000 0.00889 0.00841 2.07614 A13 1.89759 0.01092 0.00000 -0.01071 -0.01060 1.88699 A14 2.04519 -0.05667 0.00000 -0.01215 -0.01200 2.03319 A15 1.89869 0.01841 0.00000 0.01418 0.01384 1.91253 A16 1.41400 0.04898 0.00000 -0.02639 -0.02646 1.38754 A17 2.04519 -0.05667 0.00000 -0.01215 -0.01200 2.03319 A18 1.89759 0.01092 0.00000 -0.01071 -0.01060 1.88699 A19 2.06773 -0.01341 0.00000 0.00889 0.00841 2.07614 A20 2.09402 -0.00989 0.00000 0.01055 0.01009 2.10411 A21 1.89869 0.01841 0.00000 0.01418 0.01384 1.91253 A22 2.18810 0.06038 0.00000 0.00842 0.00843 2.19653 A23 2.04689 -0.02949 0.00000 -0.00080 -0.00081 2.04608 A24 2.04819 -0.03097 0.00000 -0.00765 -0.00766 2.04053 A25 1.39950 0.04229 0.00000 0.04987 0.04976 1.44926 A26 1.86842 -0.05300 0.00000 -0.01401 -0.01403 1.85439 A27 1.73119 0.01527 0.00000 0.01577 0.01611 1.74730 A28 2.09486 -0.00629 0.00000 -0.00563 -0.00583 2.08903 A29 2.12146 -0.00341 0.00000 -0.00581 -0.00695 2.11451 A30 2.02205 0.00758 0.00000 -0.00530 -0.00557 2.01649 D1 1.89351 -0.07225 0.00000 -0.00246 -0.00251 1.89100 D2 -1.24401 -0.04830 0.00000 0.00456 0.00452 -1.23949 D3 -2.73481 -0.02838 0.00000 0.04686 0.04668 -2.68812 D4 0.41086 -0.00442 0.00000 0.05388 0.05371 0.46457 D5 0.07649 -0.03458 0.00000 -0.01401 -0.01397 0.06251 D6 -3.06103 -0.01062 0.00000 -0.00699 -0.00695 -3.06798 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06931 -0.00579 0.00000 -0.00725 -0.00692 -2.07623 D9 2.10591 -0.00146 0.00000 -0.00331 -0.00272 2.10319 D10 -2.10591 0.00146 0.00000 0.00331 0.00272 -2.10319 D11 2.10796 -0.00433 0.00000 -0.00393 -0.00421 2.10376 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06931 0.00579 0.00000 0.00725 0.00692 2.07623 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10796 0.00433 0.00000 0.00393 0.00421 -2.10376 D16 -1.90061 0.06933 0.00000 0.03980 0.03971 -1.86090 D17 2.52383 0.02961 0.00000 0.06675 0.06689 2.59072 D18 0.12619 0.02925 0.00000 0.01284 0.01269 0.13889 D19 1.23692 0.04539 0.00000 0.03277 0.03265 1.26956 D20 -0.62184 0.00567 0.00000 0.05971 0.05983 -0.56200 D21 -3.01947 0.00531 0.00000 0.00580 0.00563 -3.01384 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05035 0.00417 0.00000 -0.00416 -0.00410 2.04625 D24 -2.07209 -0.00431 0.00000 -0.00317 -0.00322 -2.07531 D25 2.07209 0.00431 0.00000 0.00317 0.00322 2.07531 D26 -2.16074 0.00847 0.00000 -0.00100 -0.00088 -2.16162 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05035 -0.00417 0.00000 0.00416 0.00410 -2.04625 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16074 -0.00847 0.00000 0.00100 0.00088 2.16162 D31 1.90061 -0.06933 0.00000 -0.03980 -0.03971 1.86090 D32 -1.23692 -0.04539 0.00000 -0.03277 -0.03265 -1.26956 D33 -0.12619 -0.02925 0.00000 -0.01284 -0.01269 -0.13889 D34 3.01947 -0.00531 0.00000 -0.00580 -0.00563 3.01384 D35 -2.52383 -0.02961 0.00000 -0.06675 -0.06689 -2.59072 D36 0.62184 -0.00567 0.00000 -0.05971 -0.05983 0.56200 D37 -1.89351 0.07225 0.00000 0.00246 0.00251 -1.89100 D38 -0.07649 0.03458 0.00000 0.01401 0.01397 -0.06251 D39 2.73481 0.02838 0.00000 -0.04686 -0.04668 2.68812 D40 1.24401 0.04830 0.00000 -0.00456 -0.00452 1.23949 D41 3.06103 0.01062 0.00000 0.00699 0.00695 3.06798 D42 -0.41086 0.00442 0.00000 -0.05388 -0.05371 -0.46457 Item Value Threshold Converged? Maximum Force 0.112831 0.000450 NO RMS Force 0.036731 0.000300 NO Maximum Displacement 0.093478 0.001800 NO RMS Displacement 0.038415 0.001200 NO Predicted change in Energy=-1.889691D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705742 2.797764 -0.168275 2 6 0 1.120462 1.471294 0.126317 3 6 0 1.009523 0.361645 -0.734639 4 6 0 -0.836533 -0.172579 0.954813 5 6 0 -0.355149 1.044271 1.476750 6 6 0 -1.018396 2.298822 1.409602 7 1 0 1.170799 3.657440 0.321036 8 1 0 1.553820 1.297294 1.110295 9 1 0 0.616913 1.026166 1.967722 10 1 0 -1.963289 2.383275 0.866984 11 1 0 -0.830272 3.078356 2.152354 12 1 0 0.202082 3.009905 -1.114696 13 1 0 1.745465 -0.443972 -0.699381 14 1 0 0.693017 0.523233 -1.767163 15 1 0 -1.855892 -0.214387 0.565518 16 1 0 -0.590410 -1.119943 1.438338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420670 0.000000 3 C 2.519470 1.408855 0.000000 4 C 3.530280 2.686736 2.558821 0.000000 5 C 2.627991 2.045347 2.686736 1.408855 0.000000 6 C 2.389831 2.627991 3.530280 2.519470 1.420670 7 H 1.093044 2.195378 3.464494 4.370365 3.239265 8 H 2.146017 1.089168 2.139037 2.810425 1.960222 9 H 2.776497 1.960222 2.810425 2.139037 1.089168 10 H 2.892626 3.299972 3.935707 2.794581 2.179647 11 H 2.797033 3.239265 4.370365 3.464494 2.195378 12 H 1.092881 2.179647 2.794581 3.935707 3.299972 13 H 3.445570 2.177303 1.091729 3.078429 3.370904 14 H 2.780305 2.160276 1.091967 3.198879 3.448637 15 H 4.021626 3.448637 3.198879 1.091967 2.160276 16 H 4.428279 3.370904 3.078429 1.091729 2.177303 6 7 8 9 10 6 C 0.000000 7 H 2.797033 0.000000 8 H 2.776497 2.517920 0.000000 9 H 2.146017 3.153088 1.298648 0.000000 10 H 1.092881 3.426960 3.688985 3.116218 0.000000 11 H 1.093044 2.773688 3.153088 2.517920 1.849065 12 H 2.892626 1.849065 3.116218 3.688985 3.001425 13 H 4.428279 4.265333 2.518663 3.247826 4.919520 14 H 4.021626 3.796327 3.101599 3.769363 4.177851 15 H 2.780305 4.920536 3.769363 3.101599 2.617301 16 H 3.445570 5.212831 3.247826 2.518663 3.805756 11 12 13 14 15 11 H 0.000000 12 H 3.426960 0.000000 13 H 5.212831 3.805756 0.000000 14 H 4.920536 2.617301 1.784178 0.000000 15 H 3.796327 4.177851 3.823931 3.533047 0.000000 16 H 4.265333 4.919520 3.237761 3.823931 1.784178 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 0.725905 1.047925 1.194915 2 6 0 -0.377478 0.169756 1.022673 3 6 0 -0.377478 -1.215509 1.279411 4 6 0 -0.377478 -1.215509 -1.279411 5 6 0 -0.377478 0.169756 -1.022673 6 6 0 0.725905 1.047925 -1.194915 7 1 0 0.575928 2.113484 1.386844 8 1 0 -1.302319 0.607439 0.649324 9 1 0 -1.302319 0.607439 -0.649324 10 1 0 1.695091 0.645986 -1.500712 11 1 0 0.575928 2.113484 -1.386844 12 1 0 1.695091 0.645986 1.500712 13 1 0 -1.285811 -1.717072 1.618880 14 1 0 0.491421 -1.662864 1.766523 15 1 0 0.491421 -1.662864 -1.766523 16 1 0 -1.285811 -1.717072 -1.618880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2903781 3.7138669 2.2898937 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 225.7655293049 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= 5.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000673 Ang= 0.08 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) = -231.438186959 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0027 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 -0.007111045 -0.028019897 0.007778170 2 6 0.093542141 0.015472587 -0.110947663 3 6 0.030090333 0.050924863 0.000338569 4 6 -0.016251177 0.037514240 0.042748865 5 6 -0.114189888 -0.044642325 0.079162170 6 6 0.016142193 -0.021290716 -0.013502463 7 1 -0.010010887 -0.014675199 0.000965021 8 1 0.033625001 0.014760428 -0.050346026 9 1 -0.053787193 -0.010535509 0.029650871 10 1 0.012589829 -0.003155337 0.006187639 11 1 0.005750341 -0.010114107 -0.013459161 12 1 0.006329432 -0.004967014 0.011916959 13 1 -0.018917876 -0.000239285 0.018262339 14 1 -0.009616328 0.000871128 0.014106090 15 1 0.013569991 0.007580943 -0.007113302 16 1 0.018245133 0.010515200 -0.015748080 ------------------------------------------------------------------- Cartesian Forces: Max 0.114189888 RMS 0.035988508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091555668 RMS 0.030700726 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 --- -0.15717 0.00718 0.01775 0.01841 0.01973 Eigenvalues --- 0.03208 0.03439 0.03797 0.04751 0.04765 Eigenvalues --- 0.05226 0.05277 0.05594 0.06013 0.07435 Eigenvalues --- 0.07456 0.07822 0.08112 0.08258 0.08666 Eigenvalues --- 0.08724 0.10089 0.11349 0.12454 0.15980 Eigenvalues --- 0.15999 0.17540 0.21958 0.34401 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34571 0.34597 0.37540 0.38214 Eigenvalues --- 0.40723 0.428181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D4 D39 1 0.57711 -0.57520 0.17153 -0.17153 0.17137 D3 D35 D17 D36 D20 1 -0.17137 0.16873 -0.16873 0.16845 -0.16845 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05453 -0.05453 -0.02185 -0.15717 2 R2 -0.57711 0.57711 0.00000 0.00718 3 R3 0.00411 -0.00411 0.00000 0.01775 4 R4 0.00303 -0.00303 0.00000 0.01841 5 R5 -0.05422 0.05422 0.00622 0.01973 6 R6 0.00014 -0.00014 0.00000 0.03208 7 R7 0.57520 -0.57520 -0.01404 0.03439 8 R8 -0.00402 0.00402 0.00000 0.03797 9 R9 -0.00295 0.00295 0.00998 0.04751 10 R10 -0.05422 0.05422 0.00000 0.04765 11 R11 -0.00295 0.00295 0.03733 0.05226 12 R12 -0.00402 0.00402 0.00000 0.05277 13 R13 0.05453 -0.05453 0.04862 0.05594 14 R14 0.00014 -0.00014 0.00658 0.06013 15 R15 0.00303 -0.00303 -0.00247 0.07435 16 R16 0.00411 -0.00411 0.00000 0.07456 17 A1 0.11182 -0.11182 -0.00427 0.07822 18 A2 -0.02002 0.02002 0.00000 0.08112 19 A3 -0.01579 0.01579 -0.00340 0.08258 20 A4 0.04191 -0.04191 0.00222 0.08666 21 A5 0.00145 -0.00145 0.00000 0.08724 22 A6 -0.02313 0.02313 0.00000 0.10089 23 A7 -0.00033 0.00033 -0.08585 0.11349 24 A8 -0.00932 0.00932 0.00000 0.12454 25 A9 0.00964 -0.00964 0.00015 0.15980 26 A10 -0.11256 0.11256 0.00000 0.15999 27 A11 0.03384 -0.03384 0.00000 0.17540 28 A12 0.03244 -0.03244 0.05673 0.21958 29 A13 -0.04303 0.04303 -0.00980 0.34401 30 A14 -0.00243 0.00243 0.00017 0.34434 31 A15 0.03511 -0.03511 0.00000 0.34437 32 A16 -0.11256 0.11256 0.00000 0.34437 33 A17 -0.00243 0.00243 -0.00066 0.34439 34 A18 -0.04303 0.04303 -0.00255 0.34441 35 A19 0.03244 -0.03244 0.00000 0.34441 36 A20 0.03384 -0.03384 0.00000 0.34441 37 A21 0.03511 -0.03511 -0.02922 0.34571 38 A22 -0.00033 0.00033 0.00000 0.34597 39 A23 0.00964 -0.00964 -0.01990 0.37540 40 A24 -0.00932 0.00932 0.00000 0.38214 41 A25 0.11182 -0.11182 0.00000 0.40723 42 A26 0.00145 -0.00145 -0.06707 0.42818 43 A27 0.04191 -0.04191 0.000001000.00000 44 A28 -0.01579 0.01579 0.000001000.00000 45 A29 -0.02002 0.02002 0.000001000.00000 46 A30 -0.02313 0.02313 0.000001000.00000 47 D1 0.05515 -0.05515 0.000001000.00000 48 D2 0.05532 -0.05532 0.000001000.00000 49 D3 0.17137 -0.17137 0.000001000.00000 50 D4 0.17153 -0.17153 0.000001000.00000 51 D5 -0.00848 0.00848 0.000001000.00000 52 D6 -0.00831 0.00831 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01327 0.01327 0.000001000.00000 55 D9 -0.00678 0.00678 0.000001000.00000 56 D10 0.00678 -0.00678 0.000001000.00000 57 D11 -0.00649 0.00649 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01327 -0.01327 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00649 -0.00649 0.000001000.00000 62 D16 0.05437 -0.05437 0.000001000.00000 63 D17 0.16873 -0.16873 0.000001000.00000 64 D18 -0.00576 0.00576 0.000001000.00000 65 D19 0.05409 -0.05409 0.000001000.00000 66 D20 0.16845 -0.16845 0.000001000.00000 67 D21 -0.00603 0.00603 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01620 0.01620 0.000001000.00000 70 D24 -0.00641 0.00641 0.000001000.00000 71 D25 0.00641 -0.00641 0.000001000.00000 72 D26 -0.00979 0.00979 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01620 -0.01620 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00979 -0.00979 0.000001000.00000 77 D31 -0.05437 0.05437 0.000001000.00000 78 D32 -0.05409 0.05409 0.000001000.00000 79 D33 0.00576 -0.00576 0.000001000.00000 80 D34 0.00603 -0.00603 0.000001000.00000 81 D35 -0.16873 0.16873 0.000001000.00000 82 D36 -0.16845 0.16845 0.000001000.00000 83 D37 -0.05515 0.05515 0.000001000.00000 84 D38 0.00848 -0.00848 0.000001000.00000 85 D39 -0.17137 0.17137 0.000001000.00000 86 D40 -0.05532 0.05532 0.000001000.00000 87 D41 0.00831 -0.00831 0.000001000.00000 88 D42 -0.17153 0.17153 0.000001000.00000 RFO step: Lambda0=2.981725919D-03 Lambda=-8.82874939D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07126041 RMS(Int)= 0.00248265 Iteration 2 RMS(Cart)= 0.00323742 RMS(Int)= 0.00048772 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00048768 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048768 ClnCor: largest displacement from symmetrization is 8.12D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68468 -0.05435 0.00000 -0.03245 -0.03245 2.65223 R2 4.51613 0.07191 0.00000 0.20525 0.20526 4.72138 R3 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 R4 2.06525 -0.01420 0.00000 -0.00980 -0.00980 2.05545 R5 2.66235 -0.07740 0.00000 -0.04138 -0.04138 2.62097 R6 2.05823 -0.03446 0.00000 -0.02209 -0.02209 2.03614 R7 4.83547 0.09156 0.00000 0.09989 0.09989 4.93536 R8 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R9 2.06352 -0.01042 0.00000 -0.00659 -0.00659 2.05693 R10 2.66235 -0.07740 0.00000 -0.04138 -0.04138 2.62097 R11 2.06352 -0.01042 0.00000 -0.00659 -0.00659 2.05693 R12 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R13 2.68468 -0.05435 0.00000 -0.03245 -0.03245 2.65223 R14 2.05823 -0.03446 0.00000 -0.02209 -0.02209 2.03614 R15 2.06525 -0.01420 0.00000 -0.00980 -0.00980 2.05545 R16 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 A1 1.44926 0.03983 0.00000 0.04332 0.04240 1.49166 A2 2.11451 -0.00474 0.00000 -0.00397 -0.00441 2.11010 A3 2.08903 -0.00598 0.00000 -0.00605 -0.00527 2.08376 A4 1.74730 0.01123 0.00000 0.00956 0.01006 1.75737 A5 1.85439 -0.04367 0.00000 -0.05116 -0.05099 1.80340 A6 2.01649 0.00723 0.00000 0.00865 0.00843 2.02492 A7 2.19653 0.04573 0.00000 0.03240 0.03244 2.22898 A8 2.04053 -0.02186 0.00000 -0.01363 -0.01394 2.02658 A9 2.04608 -0.02406 0.00000 -0.01911 -0.01942 2.02665 A10 1.38754 0.03393 0.00000 0.06285 0.06214 1.44968 A11 2.10411 -0.00571 0.00000 -0.00961 -0.01056 2.09356 A12 2.07614 -0.00887 0.00000 -0.01293 -0.01142 2.06472 A13 1.88699 0.00876 0.00000 0.01285 0.01331 1.90030 A14 2.03319 -0.04734 0.00000 -0.06390 -0.06392 1.96926 A15 1.91253 0.01559 0.00000 0.01331 0.01287 1.92540 A16 1.38754 0.03393 0.00000 0.06285 0.06214 1.44968 A17 2.03319 -0.04734 0.00000 -0.06390 -0.06392 1.96926 A18 1.88699 0.00876 0.00000 0.01285 0.01331 1.90030 A19 2.07614 -0.00887 0.00000 -0.01293 -0.01142 2.06472 A20 2.10411 -0.00571 0.00000 -0.00961 -0.01056 2.09356 A21 1.91253 0.01559 0.00000 0.01331 0.01287 1.92540 A22 2.19653 0.04573 0.00000 0.03240 0.03244 2.22898 A23 2.04608 -0.02406 0.00000 -0.01911 -0.01942 2.02665 A24 2.04053 -0.02186 0.00000 -0.01363 -0.01394 2.02658 A25 1.44926 0.03983 0.00000 0.04332 0.04240 1.49166 A26 1.85439 -0.04367 0.00000 -0.05116 -0.05099 1.80340 A27 1.74730 0.01123 0.00000 0.00956 0.01006 1.75737 A28 2.08903 -0.00598 0.00000 -0.00605 -0.00527 2.08376 A29 2.11451 -0.00474 0.00000 -0.00397 -0.00441 2.11010 A30 2.01649 0.00723 0.00000 0.00865 0.00843 2.02492 D1 1.89100 -0.05878 0.00000 -0.10373 -0.10401 1.78699 D2 -1.23949 -0.03694 0.00000 -0.06551 -0.06552 -1.30501 D3 -2.68812 -0.02181 0.00000 -0.06667 -0.06706 -2.75519 D4 0.46457 0.00003 0.00000 -0.02845 -0.02857 0.43600 D5 0.06251 -0.03057 0.00000 -0.06883 -0.06888 -0.00636 D6 -3.06798 -0.00873 0.00000 -0.03061 -0.03039 -3.09837 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07623 -0.00340 0.00000 -0.00409 -0.00338 -2.07961 D9 2.10319 0.00015 0.00000 0.00147 0.00195 2.10514 D10 -2.10319 -0.00015 0.00000 -0.00147 -0.00195 -2.10514 D11 2.10376 -0.00355 0.00000 -0.00556 -0.00532 2.09843 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07623 0.00340 0.00000 0.00409 0.00338 2.07961 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10376 0.00355 0.00000 0.00556 0.00532 -2.09843 D16 -1.86090 0.06053 0.00000 0.09393 0.09408 -1.76682 D17 2.59072 0.03111 0.00000 0.04337 0.04378 2.63450 D18 0.13889 0.02371 0.00000 0.05311 0.05315 0.19204 D19 1.26956 0.03865 0.00000 0.05563 0.05562 1.32518 D20 -0.56200 0.00923 0.00000 0.00508 0.00532 -0.55668 D21 -3.01384 0.00182 0.00000 0.01482 0.01469 -2.99914 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04625 0.00358 0.00000 0.01170 0.01037 2.05662 D24 -2.07531 -0.00292 0.00000 -0.00654 -0.00750 -2.08281 D25 2.07531 0.00292 0.00000 0.00654 0.00750 2.08281 D26 -2.16162 0.00650 0.00000 0.01824 0.01786 -2.14376 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04625 -0.00358 0.00000 -0.01170 -0.01037 -2.05662 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16162 -0.00650 0.00000 -0.01824 -0.01786 2.14376 D31 1.86090 -0.06053 0.00000 -0.09393 -0.09408 1.76682 D32 -1.26956 -0.03865 0.00000 -0.05563 -0.05562 -1.32518 D33 -0.13889 -0.02371 0.00000 -0.05311 -0.05315 -0.19204 D34 3.01384 -0.00182 0.00000 -0.01482 -0.01469 2.99914 D35 -2.59072 -0.03111 0.00000 -0.04337 -0.04378 -2.63450 D36 0.56200 -0.00923 0.00000 -0.00508 -0.00532 0.55668 D37 -1.89100 0.05878 0.00000 0.10373 0.10401 -1.78699 D38 -0.06251 0.03057 0.00000 0.06883 0.06888 0.00636 D39 2.68812 0.02181 0.00000 0.06667 0.06706 2.75519 D40 1.23949 0.03694 0.00000 0.06551 0.06552 1.30501 D41 3.06798 0.00873 0.00000 0.03061 0.03039 3.09837 D42 -0.46457 -0.00003 0.00000 0.02845 0.02857 -0.43600 Item Value Threshold Converged? Maximum Force 0.091556 0.000450 NO RMS Force 0.030701 0.000300 NO Maximum Displacement 0.284770 0.001800 NO RMS Displacement 0.072323 0.001200 NO Predicted change in Energy=-1.021226D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748969 2.802431 -0.201820 2 6 0 1.202074 1.497948 0.048839 3 6 0 1.032692 0.373705 -0.745539 4 6 0 -0.851499 -0.171555 0.978813 5 6 0 -0.440333 1.022657 1.551918 6 6 0 -1.053530 2.280811 1.447771 7 1 0 1.218804 3.658380 0.276736 8 1 0 1.704514 1.342910 0.989305 9 1 0 0.481735 0.989054 2.108354 10 1 0 -1.965327 2.383536 0.863686 11 1 0 -0.874726 3.052540 2.192670 12 1 0 0.198946 3.009848 -1.116988 13 1 0 1.772103 -0.423728 -0.722819 14 1 0 0.653484 0.508803 -1.756847 15 1 0 -1.840098 -0.212806 0.525201 16 1 0 -0.619928 -1.115950 1.466293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403499 0.000000 3 C 2.504962 1.386957 0.000000 4 C 3.577706 2.805218 2.611680 0.000000 5 C 2.767243 2.276543 2.805218 1.386957 0.000000 6 C 2.498448 2.767243 3.577706 2.504962 1.403499 7 H 1.087387 2.172484 3.445109 4.409928 3.365392 8 H 2.112356 1.077478 2.097710 2.971012 2.240415 9 H 2.949009 2.240415 2.971012 2.097710 1.077478 10 H 2.945875 3.388314 3.951853 2.789688 2.156679 11 H 2.903880 3.365392 4.409928 3.445109 2.172484 12 H 1.087695 2.156679 2.789688 3.951853 3.388314 13 H 3.424375 2.147842 1.087725 3.137264 3.487310 14 H 2.772716 2.130695 1.088482 3.195574 3.522557 15 H 4.040233 3.522557 3.195574 1.088482 2.130695 16 H 4.473275 3.487310 3.137264 1.087725 2.147842 6 7 8 9 10 6 C 0.000000 7 H 2.903880 0.000000 8 H 2.949009 2.470844 0.000000 9 H 2.112356 3.320150 1.694896 0.000000 10 H 1.087695 3.479717 3.816597 3.079268 0.000000 11 H 1.087387 2.901846 3.320150 2.470844 1.844769 12 H 2.945875 1.844769 3.079268 3.816597 2.999903 13 H 4.473275 4.238969 2.461087 3.417095 4.936204 14 H 4.040233 3.791422 3.056428 3.898707 4.152107 15 H 2.772716 4.940111 3.898707 3.056428 2.621307 16 H 3.424375 5.252639 3.417095 2.461087 3.797320 11 12 13 14 15 11 H 0.000000 12 H 3.479717 0.000000 13 H 5.252639 3.797320 0.000000 14 H 4.940111 2.621307 1.786095 0.000000 15 H 3.791422 4.152107 3.827536 3.456358 0.000000 16 H 4.238969 4.936204 3.315599 3.827536 1.786095 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 0.715496 1.045998 1.249224 2 6 0 -0.373557 0.167669 1.138271 3 6 0 -0.373557 -1.209128 1.305840 4 6 0 -0.373557 -1.209128 -1.305840 5 6 0 -0.373557 0.167669 -1.138271 6 6 0 0.715496 1.045998 -1.249224 7 1 0 0.561790 2.103401 1.450923 8 1 0 -1.311972 0.610114 0.847448 9 1 0 -1.311972 0.610114 -0.847448 10 1 0 1.697102 0.650186 -1.499951 11 1 0 0.561790 2.103401 -1.450923 12 1 0 1.697102 0.650186 1.499951 13 1 0 -1.270780 -1.713370 1.657799 14 1 0 0.513569 -1.677562 1.728179 15 1 0 0.513569 -1.677562 -1.728179 16 1 0 -1.270780 -1.713370 -1.657799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3264450 3.4177797 2.1834039 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 222.9142427142 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= 5.73D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002030 Ang= -0.23 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) = -231.509901183 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0030 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 -0.008108184 -0.026686564 0.005009765 2 6 0.047327294 0.018095286 -0.053737324 3 6 0.014353524 0.029564461 -0.008848684 4 6 -0.017924077 0.020223749 0.020690763 5 6 -0.058584008 -0.012554049 0.043189375 6 6 0.013144025 -0.020536455 -0.014439589 7 1 -0.009820681 -0.011017002 0.002680481 8 1 0.013657913 0.005749826 -0.015649945 9 1 -0.017200890 -0.003180305 0.012591064 10 1 0.008589349 -0.000975294 0.005078838 11 1 0.006274799 -0.006359182 -0.012049597 12 1 0.004780303 -0.002077582 0.008564757 13 1 -0.016316058 -0.001618666 0.016746331 14 1 -0.008938446 -0.001321064 0.011432257 15 1 0.011655330 0.004638503 -0.007414520 16 1 0.017109807 0.008054339 -0.013843972 ------------------------------------------------------------------- Cartesian Forces: Max 0.058584008 RMS 0.019330529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037319281 RMS 0.013794939 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 --- -0.18113 0.00660 0.01802 0.01848 0.02000 Eigenvalues --- 0.02501 0.03147 0.04191 0.04781 0.05185 Eigenvalues --- 0.05479 0.05587 0.05939 0.06793 0.07367 Eigenvalues --- 0.07710 0.07937 0.07945 0.08261 0.08316 Eigenvalues --- 0.08407 0.10195 0.12184 0.15349 0.15971 Eigenvalues --- 0.15982 0.17762 0.32046 0.34347 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34440 0.34441 Eigenvalues --- 0.34441 0.34597 0.36933 0.38495 0.39959 Eigenvalues --- 0.40872 0.529411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D3 D42 1 0.58068 -0.57719 0.17002 -0.17002 0.16957 D4 D35 D17 D36 D20 1 -0.16957 0.16579 -0.16579 0.16579 -0.16579 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05473 -0.05473 -0.01048 -0.18113 2 R2 -0.58068 0.58068 0.00000 0.00660 3 R3 0.00419 -0.00419 0.00000 0.01802 4 R4 0.00310 -0.00310 0.00000 0.01848 5 R5 -0.05402 0.05402 0.00124 0.02000 6 R6 0.00025 -0.00025 -0.02016 0.02501 7 R7 0.57719 -0.57719 0.00000 0.03147 8 R8 -0.00399 0.00399 0.00000 0.04191 9 R9 -0.00292 0.00292 0.01075 0.04781 10 R10 -0.05402 0.05402 0.00000 0.05185 11 R11 -0.00292 0.00292 0.00000 0.05479 12 R12 -0.00399 0.00399 0.00337 0.05587 13 R13 0.05473 -0.05473 0.00229 0.05939 14 R14 0.00025 -0.00025 0.00160 0.06793 15 R15 0.00310 -0.00310 0.00000 0.07367 16 R16 0.00419 -0.00419 -0.00372 0.07710 17 A1 0.11189 -0.11189 0.00000 0.07937 18 A2 -0.02319 0.02319 0.00075 0.07945 19 A3 -0.01375 0.01375 0.00403 0.08261 20 A4 0.04219 -0.04219 0.00000 0.08316 21 A5 -0.00052 0.00052 0.01117 0.08407 22 A6 -0.02186 0.02186 0.00000 0.10195 23 A7 -0.00055 0.00055 0.00000 0.12184 24 A8 -0.00909 0.00909 -0.01977 0.15349 25 A9 0.00965 -0.00965 0.00100 0.15971 26 A10 -0.11298 0.11298 0.00000 0.15982 27 A11 0.03878 -0.03878 0.00000 0.17762 28 A12 0.03029 -0.03029 0.00639 0.32046 29 A13 -0.04404 0.04404 -0.01263 0.34347 30 A14 -0.00006 0.00006 -0.00030 0.34434 31 A15 0.03381 -0.03381 0.00000 0.34437 32 A16 -0.11298 0.11298 0.00000 0.34437 33 A17 -0.00006 0.00006 0.00019 0.34439 34 A18 -0.04404 0.04404 -0.00071 0.34440 35 A19 0.03029 -0.03029 0.00000 0.34441 36 A20 0.03878 -0.03878 0.00000 0.34441 37 A21 0.03381 -0.03381 0.00000 0.34597 38 A22 -0.00055 0.00055 0.00356 0.36933 39 A23 0.00965 -0.00965 0.00000 0.38495 40 A24 -0.00909 0.00909 -0.01028 0.39959 41 A25 0.11189 -0.11189 0.00000 0.40872 42 A26 -0.00052 0.00052 -0.05244 0.52941 43 A27 0.04219 -0.04219 0.000001000.00000 44 A28 -0.01375 0.01375 0.000001000.00000 45 A29 -0.02319 0.02319 0.000001000.00000 46 A30 -0.02186 0.02186 0.000001000.00000 47 D1 0.05494 -0.05494 0.000001000.00000 48 D2 0.05449 -0.05449 0.000001000.00000 49 D3 0.17002 -0.17002 0.000001000.00000 50 D4 0.16957 -0.16957 0.000001000.00000 51 D5 -0.00644 0.00644 0.000001000.00000 52 D6 -0.00689 0.00689 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01124 0.01124 0.000001000.00000 55 D9 -0.00348 0.00348 0.000001000.00000 56 D10 0.00348 -0.00348 0.000001000.00000 57 D11 -0.00776 0.00776 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01124 -0.01124 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00776 -0.00776 0.000001000.00000 62 D16 0.05317 -0.05317 0.000001000.00000 63 D17 0.16579 -0.16579 0.000001000.00000 64 D18 -0.00432 0.00432 0.000001000.00000 65 D19 0.05316 -0.05316 0.000001000.00000 66 D20 0.16579 -0.16579 0.000001000.00000 67 D21 -0.00433 0.00433 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01357 0.01357 0.000001000.00000 70 D24 -0.00212 0.00212 0.000001000.00000 71 D25 0.00212 -0.00212 0.000001000.00000 72 D26 -0.01145 0.01145 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01357 -0.01357 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01145 -0.01145 0.000001000.00000 77 D31 -0.05317 0.05317 0.000001000.00000 78 D32 -0.05316 0.05316 0.000001000.00000 79 D33 0.00432 -0.00432 0.000001000.00000 80 D34 0.00433 -0.00433 0.000001000.00000 81 D35 -0.16579 0.16579 0.000001000.00000 82 D36 -0.16579 0.16579 0.000001000.00000 83 D37 -0.05494 0.05494 0.000001000.00000 84 D38 0.00644 -0.00644 0.000001000.00000 85 D39 -0.17002 0.17002 0.000001000.00000 86 D40 -0.05449 0.05449 0.000001000.00000 87 D41 0.00689 -0.00689 0.000001000.00000 88 D42 -0.16957 0.16957 0.000001000.00000 RFO step: Lambda0=6.037991269D-04 Lambda=-2.05002458D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06535297 RMS(Int)= 0.00391946 Iteration 2 RMS(Cart)= 0.00401377 RMS(Int)= 0.00156130 Iteration 3 RMS(Cart)= 0.00002570 RMS(Int)= 0.00156121 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00156121 ClnCor: largest displacement from symmetrization is 3.25D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65223 -0.03732 0.00000 -0.03249 -0.03248 2.61974 R2 4.72138 0.02133 0.00000 0.00520 0.00510 4.72648 R3 2.05486 -0.01174 0.00000 -0.01894 -0.01894 2.03593 R4 2.05545 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R5 2.62097 -0.03493 0.00000 -0.02708 -0.02708 2.59388 R6 2.03614 -0.00812 0.00000 0.01292 0.01292 2.04906 R7 4.93536 0.02986 0.00000 -0.08993 -0.08983 4.84553 R8 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R9 2.05693 -0.00767 0.00000 -0.01112 -0.01112 2.04582 R10 2.62097 -0.03493 0.00000 -0.02708 -0.02708 2.59388 R11 2.05693 -0.00767 0.00000 -0.01112 -0.01112 2.04582 R12 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R13 2.65223 -0.03732 0.00000 -0.03249 -0.03248 2.61974 R14 2.03614 -0.00812 0.00000 0.01292 0.01292 2.04906 R15 2.05545 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R16 2.05486 -0.01174 0.00000 -0.01894 -0.01894 2.03593 A1 1.49166 0.01490 0.00000 0.03536 0.03952 1.53118 A2 2.11010 -0.00238 0.00000 -0.00093 -0.00086 2.10924 A3 2.08376 -0.00108 0.00000 0.00527 0.00487 2.08863 A4 1.75737 0.00279 0.00000 -0.05164 -0.05353 1.70383 A5 1.80340 -0.01825 0.00000 -0.02058 -0.02207 1.78133 A6 2.02492 0.00342 0.00000 0.00959 0.00882 2.03374 A7 2.22898 0.00534 0.00000 -0.06489 -0.06671 2.16226 A8 2.02658 -0.00357 0.00000 0.02786 0.02676 2.05334 A9 2.02665 -0.00229 0.00000 0.03307 0.03181 2.05846 A10 1.44968 0.01302 0.00000 0.05395 0.05812 1.50780 A11 2.09356 -0.00190 0.00000 0.00953 0.00972 2.10328 A12 2.06472 -0.00149 0.00000 0.01768 0.01803 2.08275 A13 1.90030 -0.00129 0.00000 -0.06785 -0.07129 1.82901 A14 1.96926 -0.02357 0.00000 -0.07374 -0.07543 1.89383 A15 1.92540 0.01019 0.00000 0.03110 0.02638 1.95178 A16 1.44968 0.01302 0.00000 0.05395 0.05812 1.50780 A17 1.96926 -0.02357 0.00000 -0.07374 -0.07543 1.89383 A18 1.90030 -0.00129 0.00000 -0.06785 -0.07129 1.82901 A19 2.06472 -0.00149 0.00000 0.01768 0.01803 2.08275 A20 2.09356 -0.00190 0.00000 0.00953 0.00972 2.10328 A21 1.92540 0.01019 0.00000 0.03110 0.02638 1.95178 A22 2.22898 0.00534 0.00000 -0.06489 -0.06671 2.16226 A23 2.02665 -0.00229 0.00000 0.03307 0.03181 2.05846 A24 2.02658 -0.00357 0.00000 0.02786 0.02676 2.05334 A25 1.49166 0.01490 0.00000 0.03536 0.03952 1.53118 A26 1.80340 -0.01825 0.00000 -0.02058 -0.02207 1.78133 A27 1.75737 0.00279 0.00000 -0.05164 -0.05353 1.70383 A28 2.08376 -0.00108 0.00000 0.00527 0.00487 2.08863 A29 2.11010 -0.00238 0.00000 -0.00093 -0.00086 2.10924 A30 2.02492 0.00342 0.00000 0.00959 0.00882 2.03374 D1 1.78699 -0.02750 0.00000 -0.11442 -0.11350 1.67350 D2 -1.30501 -0.01410 0.00000 -0.01496 -0.01512 -1.32013 D3 -2.75519 -0.01545 0.00000 -0.15364 -0.15238 -2.90757 D4 0.43600 -0.00205 0.00000 -0.05418 -0.05400 0.38199 D5 -0.00636 -0.01482 0.00000 -0.11082 -0.11083 -0.11719 D6 -3.09837 -0.00142 0.00000 -0.01136 -0.01245 -3.11082 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07961 -0.00152 0.00000 -0.01260 -0.01260 -2.09221 D9 2.10514 0.00020 0.00000 0.00414 0.00371 2.10886 D10 -2.10514 -0.00020 0.00000 -0.00414 -0.00371 -2.10886 D11 2.09843 -0.00172 0.00000 -0.01674 -0.01631 2.08212 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07961 0.00152 0.00000 0.01260 0.01260 2.09221 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09843 0.00172 0.00000 0.01674 0.01631 -2.08212 D16 -1.76682 0.02839 0.00000 0.10761 0.10572 -1.66110 D17 2.63450 0.02262 0.00000 0.15493 0.15397 2.78847 D18 0.19204 0.00833 0.00000 0.05387 0.05334 0.24538 D19 1.32518 0.01495 0.00000 0.00802 0.00695 1.33213 D20 -0.55668 0.00919 0.00000 0.05534 0.05519 -0.50149 D21 -2.99914 -0.00510 0.00000 -0.04573 -0.04544 -3.04458 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05662 0.00175 0.00000 0.03521 0.03375 2.09037 D24 -2.08281 -0.00214 0.00000 -0.02399 -0.02255 -2.10536 D25 2.08281 0.00214 0.00000 0.02399 0.02255 2.10536 D26 -2.14376 0.00389 0.00000 0.05920 0.05630 -2.08746 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05662 -0.00175 0.00000 -0.03521 -0.03375 -2.09037 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14376 -0.00389 0.00000 -0.05920 -0.05630 2.08746 D31 1.76682 -0.02839 0.00000 -0.10761 -0.10572 1.66110 D32 -1.32518 -0.01495 0.00000 -0.00802 -0.00695 -1.33213 D33 -0.19204 -0.00833 0.00000 -0.05387 -0.05334 -0.24538 D34 2.99914 0.00510 0.00000 0.04573 0.04544 3.04458 D35 -2.63450 -0.02262 0.00000 -0.15493 -0.15397 -2.78847 D36 0.55668 -0.00919 0.00000 -0.05534 -0.05519 0.50149 D37 -1.78699 0.02750 0.00000 0.11442 0.11350 -1.67350 D38 0.00636 0.01482 0.00000 0.11082 0.11083 0.11719 D39 2.75519 0.01545 0.00000 0.15364 0.15238 2.90757 D40 1.30501 0.01410 0.00000 0.01496 0.01512 1.32013 D41 3.09837 0.00142 0.00000 0.01136 0.01245 3.11082 D42 -0.43600 0.00205 0.00000 0.05418 0.05400 -0.38199 Item Value Threshold Converged? Maximum Force 0.037319 0.000450 NO RMS Force 0.013795 0.000300 NO Maximum Displacement 0.203014 0.001800 NO RMS Displacement 0.067090 0.001200 NO Predicted change in Energy=-3.182572D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753195 2.772800 -0.208616 2 6 0 1.274602 1.513806 0.046181 3 6 0 1.011907 0.406853 -0.721769 4 6 0 -0.837987 -0.128482 0.971197 5 6 0 -0.450615 1.014551 1.625045 6 6 0 -1.051251 2.250617 1.442757 7 1 0 1.149702 3.645048 0.284013 8 1 0 1.810909 1.370374 0.977598 9 1 0 0.457949 0.978845 2.215784 10 1 0 -1.941275 2.328128 0.836484 11 1 0 -0.860946 3.063193 2.124095 12 1 0 0.188737 2.944526 -1.112836 13 1 0 1.669047 -0.449424 -0.692089 14 1 0 0.559182 0.533236 -1.697006 15 1 0 -1.786586 -0.145598 0.449767 16 1 0 -0.578689 -1.099889 1.364969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386309 0.000000 3 C 2.434741 1.372625 0.000000 4 C 3.513013 2.831219 2.564143 0.000000 5 C 2.811211 2.391326 2.831219 1.372625 0.000000 6 C 2.501147 2.811211 3.513013 2.434741 1.386309 7 H 1.077366 2.148106 3.393596 4.320030 3.358406 8 H 2.119589 1.084314 2.110598 3.043561 2.379135 9 H 3.030373 2.379135 3.043561 2.110598 1.084314 10 H 2.924062 3.410215 3.852367 2.696354 2.137611 11 H 2.851547 3.358406 4.320030 3.393596 2.148106 12 H 1.079684 2.137611 2.696354 3.852367 3.410215 13 H 3.384562 2.134221 1.079779 3.025681 3.464866 14 H 2.696033 2.124157 1.082599 3.083709 3.505336 15 H 3.924412 3.505336 3.083709 1.082599 2.124157 16 H 4.387232 3.464866 3.025681 1.079779 2.134221 6 7 8 9 10 6 C 0.000000 7 H 2.851547 0.000000 8 H 3.030373 2.468278 0.000000 9 H 2.119589 3.364357 1.875340 0.000000 10 H 1.079684 3.404943 3.875060 3.078849 0.000000 11 H 1.077366 2.786962 3.364357 2.468278 1.834495 12 H 2.924062 1.834495 3.078849 3.875060 2.952414 13 H 4.387232 4.241132 2.473791 3.458675 4.804764 14 H 3.924412 3.735843 3.069385 3.939384 3.986540 15 H 2.696033 4.797735 3.939384 3.069385 2.508546 16 H 3.384562 5.164323 3.458675 2.473791 3.726559 11 12 13 14 15 11 H 0.000000 12 H 3.404943 0.000000 13 H 5.164323 3.726559 0.000000 14 H 4.797735 2.508546 1.790888 0.000000 15 H 3.735843 3.986540 3.652060 3.251474 0.000000 16 H 4.241132 4.804764 3.115591 3.652060 1.790888 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 0.749681 0.981467 1.250573 2 6 0 -0.396440 0.203492 1.195663 3 6 0 -0.396440 -1.166411 1.282071 4 6 0 -0.396440 -1.166411 -1.282071 5 6 0 -0.396440 0.203492 -1.195663 6 6 0 0.749681 0.981467 -1.250573 7 1 0 0.687471 2.047499 1.393481 8 1 0 -1.327199 0.696301 0.937670 9 1 0 -1.327199 0.696301 -0.937670 10 1 0 1.699014 0.519327 -1.476207 11 1 0 0.687471 2.047499 -1.393481 12 1 0 1.699014 0.519327 1.476207 13 1 0 -1.294778 -1.698283 1.557796 14 1 0 0.494684 -1.676130 1.625737 15 1 0 0.494684 -1.676130 -1.625737 16 1 0 -1.294778 -1.698283 -1.557796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4552453 3.3808947 2.2249986 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 224.0899500058 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= 5.45D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.000000 0.000000 0.020304 Ang= 2.33 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) = -231.544171218 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0023 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 -0.004984722 -0.015874162 0.012257415 2 6 0.026583797 0.018589327 -0.033590412 3 6 0.007551850 0.004141551 -0.004660554 4 6 -0.005996997 0.000220693 0.007738925 5 6 -0.038689613 -0.000299937 0.026145764 6 6 0.016663466 -0.009609462 -0.007554327 7 1 -0.005423698 -0.004192042 0.002480814 8 1 0.006893018 0.004333830 -0.015790132 9 1 -0.016630700 -0.002473623 0.005738036 10 1 0.004241319 0.000057958 0.002094172 11 1 0.003848445 -0.001508806 -0.006004759 12 1 0.001803806 -0.000647426 0.004324907 13 1 -0.010263164 -0.002181560 0.012360745 14 1 -0.006708140 0.000302303 0.008475347 15 1 0.008257968 0.004633297 -0.005221165 16 1 0.012853367 0.004508059 -0.008794778 ------------------------------------------------------------------- Cartesian Forces: Max 0.038689613 RMS 0.012032091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020323880 RMS 0.008779063 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 --- -0.23443 0.00627 0.01107 0.01804 0.01905 Eigenvalues --- 0.02125 0.03354 0.04287 0.05175 0.05625 Eigenvalues --- 0.05676 0.05727 0.06153 0.07311 0.07327 Eigenvalues --- 0.07781 0.07859 0.08095 0.08098 0.08185 Eigenvalues --- 0.08351 0.10081 0.12370 0.15582 0.15807 Eigenvalues --- 0.15906 0.17467 0.32048 0.34413 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34466 0.34597 0.38583 0.39311 0.40711 Eigenvalues --- 0.41675 0.524251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58919 -0.53509 -0.17122 -0.17122 0.16925 R1 D17 D35 D20 D36 1 0.16925 0.14799 -0.14799 0.14076 -0.14076 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05404 0.16925 -0.00096 -0.23443 2 R2 -0.57696 -0.53509 0.00000 0.00627 3 R3 0.00400 -0.00499 -0.03691 0.01107 4 R4 0.00293 -0.00473 0.00000 0.01804 5 R5 -0.05449 -0.17122 0.00000 0.01905 6 R6 -0.00004 0.02150 0.01003 0.02125 7 R7 0.57781 0.58919 0.00000 0.03354 8 R8 -0.00416 -0.00591 0.00000 0.04287 9 R9 -0.00306 -0.00217 -0.01761 0.05175 10 R10 -0.05449 -0.17122 0.00000 0.05625 11 R11 -0.00306 -0.00217 0.00000 0.05676 12 R12 -0.00416 -0.00591 0.00118 0.05727 13 R13 0.05404 0.16925 -0.00166 0.06153 14 R14 -0.00004 0.02150 0.00366 0.07311 15 R15 0.00293 -0.00473 0.00000 0.07327 16 R16 0.00400 -0.00499 0.01041 0.07781 17 A1 0.11241 0.10643 0.00000 0.07859 18 A2 -0.02020 -0.01580 -0.00011 0.08095 19 A3 -0.01252 -0.02278 0.00000 0.08098 20 A4 0.03843 0.00177 -0.00373 0.08185 21 A5 0.00021 0.02200 -0.00762 0.08351 22 A6 -0.01932 -0.00651 0.00000 0.10081 23 A7 -0.00005 -0.05120 0.00000 0.12370 24 A8 -0.00946 0.03272 -0.02097 0.15582 25 A9 0.00944 0.01720 0.00000 0.15807 26 A10 -0.11152 -0.11628 0.00576 0.15906 27 A11 0.03410 0.03125 0.00000 0.17467 28 A12 0.02478 0.03238 0.00975 0.32048 29 A13 -0.03946 -0.02212 -0.00939 0.34413 30 A14 -0.00182 0.00890 0.00116 0.34436 31 A15 0.02824 0.01154 0.00000 0.34437 32 A16 -0.11152 -0.11628 0.00000 0.34437 33 A17 -0.00182 0.00890 0.00041 0.34441 34 A18 -0.03946 -0.02212 0.00000 0.34441 35 A19 0.02478 0.03238 0.00000 0.34441 36 A20 0.03410 0.03125 -0.00711 0.34466 37 A21 0.02824 0.01154 0.00000 0.34597 38 A22 -0.00005 -0.05120 0.00000 0.38583 39 A23 0.00944 0.01720 0.01257 0.39311 40 A24 -0.00946 0.03272 0.00000 0.40711 41 A25 0.11241 0.10643 -0.01173 0.41675 42 A26 0.00021 0.02200 -0.06170 0.52425 43 A27 0.03843 0.00177 0.000001000.00000 44 A28 -0.01252 -0.02278 0.000001000.00000 45 A29 -0.02020 -0.01580 0.000001000.00000 46 A30 -0.01932 -0.00651 0.000001000.00000 47 D1 0.05852 0.06277 0.000001000.00000 48 D2 0.05827 0.07117 0.000001000.00000 49 D3 0.16966 0.12778 0.000001000.00000 50 D4 0.16941 0.13618 0.000001000.00000 51 D5 -0.00526 -0.02183 0.000001000.00000 52 D6 -0.00551 -0.01343 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01233 -0.00214 0.000001000.00000 55 D9 -0.00423 -0.00182 0.000001000.00000 56 D10 0.00423 0.00182 0.000001000.00000 57 D11 -0.00809 -0.00032 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01233 0.00214 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00809 0.00032 0.000001000.00000 62 D16 0.06030 0.05615 0.000001000.00000 63 D17 0.16923 0.14799 0.000001000.00000 64 D18 -0.00252 0.00396 0.000001000.00000 65 D19 0.05905 0.04893 0.000001000.00000 66 D20 0.16799 0.14076 0.000001000.00000 67 D21 -0.00376 -0.00326 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01291 -0.00523 0.000001000.00000 70 D24 -0.00204 0.00076 0.000001000.00000 71 D25 0.00204 -0.00076 0.000001000.00000 72 D26 -0.01087 -0.00600 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01291 0.00523 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01087 0.00600 0.000001000.00000 77 D31 -0.06030 -0.05615 0.000001000.00000 78 D32 -0.05905 -0.04893 0.000001000.00000 79 D33 0.00252 -0.00396 0.000001000.00000 80 D34 0.00376 0.00326 0.000001000.00000 81 D35 -0.16923 -0.14799 0.000001000.00000 82 D36 -0.16799 -0.14076 0.000001000.00000 83 D37 -0.05852 -0.06277 0.000001000.00000 84 D38 0.00526 0.02183 0.000001000.00000 85 D39 -0.16966 -0.12778 0.000001000.00000 86 D40 -0.05827 -0.07117 0.000001000.00000 87 D41 0.00551 0.01343 0.000001000.00000 88 D42 -0.16941 -0.13618 0.000001000.00000 RFO step: Lambda0=3.962832677D-06 Lambda=-4.23853309D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.07395844 RMS(Int)= 0.00370223 Iteration 2 RMS(Cart)= 0.00420878 RMS(Int)= 0.00144614 Iteration 3 RMS(Cart)= 0.00001949 RMS(Int)= 0.00144606 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144606 ClnCor: largest displacement from symmetrization is 4.86D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61974 -0.01947 0.00000 -0.00883 -0.00882 2.61092 R2 4.72648 0.00985 0.00000 -0.11091 -0.11064 4.61584 R3 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 R4 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03167 R5 2.59388 -0.00980 0.00000 0.00203 0.00202 2.59591 R6 2.04906 -0.01073 0.00000 -0.01256 -0.01256 2.03650 R7 4.84553 0.01157 0.00000 -0.13833 -0.13860 4.70692 R8 2.04049 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R9 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R10 2.59388 -0.00980 0.00000 0.00203 0.00202 2.59591 R11 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R12 2.04049 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R13 2.61974 -0.01947 0.00000 -0.00883 -0.00882 2.61092 R14 2.04906 -0.01073 0.00000 -0.01256 -0.01256 2.03650 R15 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03167 R16 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 A1 1.53118 0.01133 0.00000 0.05982 0.06223 1.59341 A2 2.10924 -0.00073 0.00000 0.00694 0.00710 2.11634 A3 2.08863 -0.00089 0.00000 -0.00509 -0.00452 2.08412 A4 1.70383 0.00242 0.00000 -0.02840 -0.03001 1.67382 A5 1.78133 -0.01415 0.00000 -0.04819 -0.04892 1.73240 A6 2.03374 0.00162 0.00000 0.00366 0.00258 2.03631 A7 2.16226 0.00818 0.00000 -0.02954 -0.03059 2.13168 A8 2.05334 -0.00483 0.00000 0.01021 0.00906 2.06241 A9 2.05846 -0.00447 0.00000 0.00845 0.00731 2.06578 A10 1.50780 0.01118 0.00000 0.06597 0.06819 1.57600 A11 2.10328 -0.00089 0.00000 0.01291 0.01348 2.11676 A12 2.08275 -0.00155 0.00000 0.00208 0.00310 2.08585 A13 1.82901 -0.00208 0.00000 -0.06531 -0.06755 1.76146 A14 1.89383 -0.01814 0.00000 -0.09859 -0.09988 1.79395 A15 1.95178 0.00691 0.00000 0.03807 0.03217 1.98396 A16 1.50780 0.01118 0.00000 0.06597 0.06819 1.57600 A17 1.89383 -0.01814 0.00000 -0.09859 -0.09988 1.79395 A18 1.82901 -0.00208 0.00000 -0.06531 -0.06755 1.76146 A19 2.08275 -0.00155 0.00000 0.00208 0.00310 2.08585 A20 2.10328 -0.00089 0.00000 0.01291 0.01348 2.11676 A21 1.95178 0.00691 0.00000 0.03807 0.03217 1.98396 A22 2.16226 0.00818 0.00000 -0.02954 -0.03059 2.13168 A23 2.05846 -0.00447 0.00000 0.00845 0.00731 2.06578 A24 2.05334 -0.00483 0.00000 0.01021 0.00906 2.06241 A25 1.53118 0.01133 0.00000 0.05982 0.06223 1.59341 A26 1.78133 -0.01415 0.00000 -0.04819 -0.04892 1.73240 A27 1.70383 0.00242 0.00000 -0.02840 -0.03001 1.67382 A28 2.08863 -0.00089 0.00000 -0.00509 -0.00452 2.08412 A29 2.10924 -0.00073 0.00000 0.00694 0.00710 2.11634 A30 2.03374 0.00162 0.00000 0.00366 0.00258 2.03631 D1 1.67350 -0.02032 0.00000 -0.12365 -0.12305 1.55044 D2 -1.32013 -0.01080 0.00000 -0.03681 -0.03672 -1.35685 D3 -2.90757 -0.01077 0.00000 -0.12075 -0.11991 -3.02748 D4 0.38199 -0.00125 0.00000 -0.03392 -0.03358 0.34841 D5 -0.11719 -0.01043 0.00000 -0.10198 -0.10198 -0.21917 D6 -3.11082 -0.00091 0.00000 -0.01514 -0.01565 -3.12647 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09221 -0.00053 0.00000 -0.00444 -0.00377 -2.09598 D9 2.10886 0.00085 0.00000 0.01395 0.01362 2.12248 D10 -2.10886 -0.00085 0.00000 -0.01395 -0.01362 -2.12248 D11 2.08212 -0.00138 0.00000 -0.01840 -0.01739 2.06473 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09221 0.00053 0.00000 0.00444 0.00377 2.09598 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08212 0.00138 0.00000 0.01840 0.01739 -2.06473 D16 -1.66110 0.02030 0.00000 0.12097 0.12028 -1.54082 D17 2.78847 0.01618 0.00000 0.15669 0.15625 2.94472 D18 0.24538 0.00558 0.00000 0.04525 0.04477 0.29015 D19 1.33213 0.01073 0.00000 0.03403 0.03392 1.36604 D20 -0.50149 0.00661 0.00000 0.06974 0.06989 -0.43161 D21 -3.04458 -0.00400 0.00000 -0.04170 -0.04159 -3.08617 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09037 0.00011 0.00000 0.01355 0.01131 2.10168 D24 -2.10536 -0.00191 0.00000 -0.02575 -0.02384 -2.12920 D25 2.10536 0.00191 0.00000 0.02575 0.02384 2.12920 D26 -2.08746 0.00202 0.00000 0.03931 0.03515 -2.05230 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09037 -0.00011 0.00000 -0.01355 -0.01131 -2.10168 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08746 -0.00202 0.00000 -0.03931 -0.03515 2.05230 D31 1.66110 -0.02030 0.00000 -0.12097 -0.12028 1.54082 D32 -1.33213 -0.01073 0.00000 -0.03403 -0.03392 -1.36604 D33 -0.24538 -0.00558 0.00000 -0.04525 -0.04477 -0.29015 D34 3.04458 0.00400 0.00000 0.04170 0.04159 3.08617 D35 -2.78847 -0.01618 0.00000 -0.15669 -0.15625 -2.94472 D36 0.50149 -0.00661 0.00000 -0.06974 -0.06989 0.43161 D37 -1.67350 0.02032 0.00000 0.12365 0.12305 -1.55044 D38 0.11719 0.01043 0.00000 0.10198 0.10198 0.21917 D39 2.90757 0.01077 0.00000 0.12075 0.11991 3.02748 D40 1.32013 0.01080 0.00000 0.03681 0.03672 1.35685 D41 3.11082 0.00091 0.00000 0.01514 0.01565 3.12647 D42 -0.38199 0.00125 0.00000 0.03392 0.03358 -0.34841 Item Value Threshold Converged? Maximum Force 0.020324 0.000450 NO RMS Force 0.008779 0.000300 NO Maximum Displacement 0.220971 0.001800 NO RMS Displacement 0.074671 0.001200 NO Predicted change in Energy=-2.510828D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736309 2.756777 -0.187797 2 6 0 1.332959 1.529572 0.028782 3 6 0 0.987524 0.411883 -0.691278 4 6 0 -0.809456 -0.108140 0.953262 5 6 0 -0.474330 1.006566 1.682756 6 6 0 -1.025899 2.246818 1.424920 7 1 0 1.087267 3.642546 0.308454 8 1 0 1.923247 1.401338 0.921240 9 1 0 0.390328 0.957732 2.324120 10 1 0 -1.880325 2.320181 0.776503 11 1 0 -0.834350 3.086455 2.067058 12 1 0 0.131492 2.902375 -1.064649 13 1 0 1.575276 -0.487848 -0.642343 14 1 0 0.442250 0.522423 -1.613024 15 1 0 -1.698531 -0.097091 0.346151 16 1 0 -0.515881 -1.093002 1.271419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381641 0.000000 3 C 2.411459 1.373696 0.000000 4 C 3.449515 2.850737 2.490797 0.000000 5 C 2.833347 2.505087 2.850737 1.373696 0.000000 6 C 2.442599 2.833347 3.449515 2.411459 1.381641 7 H 1.074254 2.145516 3.383282 4.252173 3.357928 8 H 2.115656 1.077667 2.110643 3.122053 2.546395 9 H 3.109018 2.546395 3.122053 2.110643 1.077667 10 H 2.822634 3.392542 3.744401 2.659839 2.126899 11 H 2.767675 3.357928 4.252173 3.383282 2.145516 12 H 1.075115 2.126899 2.659839 3.744401 3.392542 13 H 3.382022 2.139885 1.075808 2.894319 3.440966 14 H 2.666474 2.122084 1.076643 2.924073 3.454950 15 H 3.789209 3.454950 2.924073 1.076643 2.122084 16 H 4.303265 3.440966 2.894319 1.075808 2.139885 6 7 8 9 10 6 C 0.000000 7 H 2.767675 0.000000 8 H 3.109018 2.469287 0.000000 9 H 2.115656 3.428828 2.124782 0.000000 10 H 1.075115 3.282426 3.915659 3.067124 0.000000 11 H 1.074254 2.663557 3.428828 2.469287 1.829418 12 H 2.822634 1.829418 3.067124 3.915659 2.788584 13 H 4.303265 4.266418 2.476873 3.506238 4.673257 14 H 3.789209 3.720658 3.064040 3.961476 3.786308 15 H 2.666474 4.663365 3.961476 3.064040 2.462002 16 H 3.382022 5.091443 3.506238 2.476873 3.708971 11 12 13 14 15 11 H 0.000000 12 H 3.282426 0.000000 13 H 5.091443 3.708971 0.000000 14 H 4.663365 2.462002 1.801838 0.000000 15 H 3.720658 3.786308 3.442038 2.967340 0.000000 16 H 4.266418 4.673257 2.898557 3.442038 1.801838 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 0.762241 0.957394 1.221300 2 6 0 -0.407190 0.222284 1.252543 3 6 0 -0.407190 -1.151393 1.245399 4 6 0 -0.407190 -1.151393 -1.245399 5 6 0 -0.407190 0.222284 -1.252543 6 6 0 0.762241 0.957394 -1.221300 7 1 0 0.752084 2.025904 1.331778 8 1 0 -1.335704 0.735187 1.062391 9 1 0 -1.335704 0.735187 -1.062391 10 1 0 1.701258 0.463236 -1.394292 11 1 0 0.752084 2.025904 -1.331778 12 1 0 1.701258 0.463236 1.394292 13 1 0 -1.303048 -1.711066 1.449279 14 1 0 0.498242 -1.682975 1.483670 15 1 0 0.498242 -1.682975 -1.483670 16 1 0 -1.303048 -1.711066 -1.449279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804610 3.4215660 2.2630207 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 224.9160585097 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= 5.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 0.008212 Ang= 0.94 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) = -231.568966844 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0021 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 -0.004762352 -0.010850114 0.015264733 2 6 0.009434003 0.011315124 -0.027336477 3 6 0.002248423 -0.000808331 0.004301571 4 6 0.004249341 -0.000229291 0.002470394 5 6 -0.029837701 -0.000049589 0.008603754 6 6 0.018005860 -0.004261293 -0.005572021 7 1 -0.002028011 -0.002133523 0.000989505 8 1 0.006083140 0.002463387 -0.008263146 9 1 -0.008863350 -0.001861930 0.005415413 10 1 0.001242956 0.000985065 0.000554358 11 1 0.001668474 -0.001063809 -0.002393402 12 1 0.000180445 0.000677588 0.001526735 13 1 -0.005221119 -0.000592227 0.007999707 14 1 -0.004457937 0.000355402 0.004166041 15 1 0.004044442 0.002815878 -0.003615070 16 1 0.008013385 0.003237664 -0.004112095 ------------------------------------------------------------------- Cartesian Forces: Max 0.029837701 RMS 0.008202452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013866643 RMS 0.005606935 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 --- -0.23367 0.00607 0.01447 0.01759 0.01944 Eigenvalues --- 0.02306 0.03568 0.04485 0.05558 0.05718 Eigenvalues --- 0.05765 0.05968 0.06456 0.07317 0.07490 Eigenvalues --- 0.07737 0.07784 0.07874 0.08000 0.08429 Eigenvalues --- 0.08599 0.09665 0.12963 0.15516 0.15521 Eigenvalues --- 0.15720 0.17633 0.31967 0.34422 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34463 0.34597 0.38604 0.39244 0.40635 Eigenvalues --- 0.41695 0.518691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59377 -0.53498 -0.17123 -0.17123 0.16891 R1 D35 D17 D36 D20 1 0.16891 -0.14491 0.14491 -0.14088 0.14088 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05414 0.16891 -0.00183 -0.23367 2 R2 -0.57697 -0.53498 0.00000 0.00607 3 R3 0.00406 -0.00499 -0.02753 0.01447 4 R4 0.00298 -0.00469 0.00000 0.01759 5 R5 -0.05427 -0.17123 0.00000 0.01944 6 R6 -0.00002 0.02160 0.01442 0.02306 7 R7 0.57700 0.59377 0.00000 0.03568 8 R8 -0.00412 -0.00587 0.00000 0.04485 9 R9 -0.00303 -0.00207 -0.01296 0.05558 10 R10 -0.05427 -0.17123 0.00748 0.05718 11 R11 -0.00303 -0.00207 0.00000 0.05765 12 R12 -0.00412 -0.00587 0.00000 0.05968 13 R13 0.05414 0.16891 0.00095 0.06456 14 R14 -0.00002 0.02160 0.00298 0.07317 15 R15 0.00298 -0.00469 0.00000 0.07490 16 R16 0.00406 -0.00499 0.00000 0.07737 17 A1 0.11081 0.10457 -0.00457 0.07784 18 A2 -0.02092 -0.01627 0.00000 0.07874 19 A3 -0.01083 -0.02110 -0.00086 0.08000 20 A4 0.03767 0.00151 -0.00146 0.08429 21 A5 0.00204 0.02379 0.00097 0.08599 22 A6 -0.01769 -0.00535 0.00000 0.09665 23 A7 -0.00004 -0.04963 0.00000 0.12963 24 A8 -0.00958 0.03101 0.00000 0.15516 25 A9 0.00956 0.01690 0.00752 0.15521 26 A10 -0.11027 -0.11045 0.00831 0.15720 27 A11 0.03025 0.02618 0.00000 0.17633 28 A12 0.01781 0.02539 0.00991 0.31967 29 A13 -0.03792 -0.02276 -0.00295 0.34422 30 A14 -0.00264 0.00866 0.00000 0.34437 31 A15 0.02309 0.00802 0.00000 0.34437 32 A16 -0.11027 -0.11045 -0.00071 0.34438 33 A17 -0.00264 0.00866 0.00000 0.34441 34 A18 -0.03792 -0.02276 0.00000 0.34441 35 A19 0.01781 0.02539 0.00015 0.34444 36 A20 0.03025 0.02618 -0.00314 0.34463 37 A21 0.02309 0.00802 0.00000 0.34597 38 A22 -0.00004 -0.04963 0.00000 0.38604 39 A23 0.00956 0.01690 0.00700 0.39244 40 A24 -0.00958 0.03101 0.00000 0.40635 41 A25 0.11081 0.10457 -0.00602 0.41695 42 A26 0.00204 0.02379 -0.03480 0.51869 43 A27 0.03767 0.00151 0.000001000.00000 44 A28 -0.01083 -0.02110 0.000001000.00000 45 A29 -0.02092 -0.01627 0.000001000.00000 46 A30 -0.01769 -0.00535 0.000001000.00000 47 D1 0.06060 0.06650 0.000001000.00000 48 D2 0.05962 0.07231 0.000001000.00000 49 D3 0.17086 0.13093 0.000001000.00000 50 D4 0.16988 0.13674 0.000001000.00000 51 D5 -0.00449 -0.01873 0.000001000.00000 52 D6 -0.00548 -0.01292 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01152 -0.00242 0.000001000.00000 55 D9 -0.00273 -0.00213 0.000001000.00000 56 D10 0.00273 0.00213 0.000001000.00000 57 D11 -0.00880 -0.00028 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01152 0.00242 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00880 0.00028 0.000001000.00000 62 D16 0.06157 0.05289 0.000001000.00000 63 D17 0.17076 0.14491 0.000001000.00000 64 D18 -0.00345 0.00204 0.000001000.00000 65 D19 0.06009 0.04886 0.000001000.00000 66 D20 0.16929 0.14088 0.000001000.00000 67 D21 -0.00492 -0.00199 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01129 -0.00193 0.000001000.00000 70 D24 -0.00079 0.00151 0.000001000.00000 71 D25 0.00079 -0.00151 0.000001000.00000 72 D26 -0.01050 -0.00344 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01129 0.00193 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01050 0.00344 0.000001000.00000 77 D31 -0.06157 -0.05289 0.000001000.00000 78 D32 -0.06009 -0.04886 0.000001000.00000 79 D33 0.00345 -0.00204 0.000001000.00000 80 D34 0.00492 0.00199 0.000001000.00000 81 D35 -0.17076 -0.14491 0.000001000.00000 82 D36 -0.16929 -0.14088 0.000001000.00000 83 D37 -0.06060 -0.06650 0.000001000.00000 84 D38 0.00449 0.01873 0.000001000.00000 85 D39 -0.17086 -0.13093 0.000001000.00000 86 D40 -0.05962 -0.07231 0.000001000.00000 87 D41 0.00548 0.01292 0.000001000.00000 88 D42 -0.16988 -0.13674 0.000001000.00000 RFO step: Lambda0=1.426563771D-05 Lambda=-2.82176527D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06560272 RMS(Int)= 0.00219006 Iteration 2 RMS(Cart)= 0.00300550 RMS(Int)= 0.00069301 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00069300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069300 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 -0.01084 0.00000 -0.00436 -0.00435 2.60657 R2 4.61584 0.00119 0.00000 -0.15751 -0.15742 4.45843 R3 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 R4 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R5 2.59591 -0.00591 0.00000 -0.00375 -0.00375 2.59215 R6 2.03650 -0.00380 0.00000 -0.00100 -0.00100 2.03549 R7 4.70692 0.00085 0.00000 -0.16645 -0.16655 4.54038 R8 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R9 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R10 2.59591 -0.00591 0.00000 -0.00375 -0.00375 2.59215 R11 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R12 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R13 2.61092 -0.01084 0.00000 -0.00436 -0.00435 2.60657 R14 2.03650 -0.00380 0.00000 -0.00100 -0.00100 2.03549 R15 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R16 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 A1 1.59341 0.00750 0.00000 0.05633 0.05639 1.64980 A2 2.11634 -0.00086 0.00000 -0.00096 -0.00141 2.11493 A3 2.08412 0.00013 0.00000 0.00019 0.00100 2.08511 A4 1.67382 0.00268 0.00000 -0.00115 -0.00133 1.67250 A5 1.73240 -0.00983 0.00000 -0.05004 -0.05019 1.68222 A6 2.03631 0.00051 0.00000 -0.00147 -0.00185 2.03446 A7 2.13168 0.00732 0.00000 -0.00456 -0.00502 2.12665 A8 2.06241 -0.00428 0.00000 -0.00212 -0.00256 2.05984 A9 2.06578 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A10 1.57600 0.00753 0.00000 0.05833 0.05840 1.63439 A11 2.11676 -0.00106 0.00000 -0.00055 -0.00024 2.11652 A12 2.08585 -0.00038 0.00000 0.00250 0.00363 2.08949 A13 1.76146 -0.00072 0.00000 -0.03562 -0.03597 1.72549 A14 1.79395 -0.01237 0.00000 -0.08436 -0.08467 1.70928 A15 1.98396 0.00368 0.00000 0.02440 0.02150 2.00546 A16 1.57600 0.00753 0.00000 0.05833 0.05840 1.63439 A17 1.79395 -0.01237 0.00000 -0.08436 -0.08467 1.70928 A18 1.76146 -0.00072 0.00000 -0.03562 -0.03597 1.72549 A19 2.08585 -0.00038 0.00000 0.00250 0.00363 2.08949 A20 2.11676 -0.00106 0.00000 -0.00055 -0.00024 2.11652 A21 1.98396 0.00368 0.00000 0.02440 0.02150 2.00546 A22 2.13168 0.00732 0.00000 -0.00456 -0.00502 2.12665 A23 2.06578 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A24 2.06241 -0.00428 0.00000 -0.00212 -0.00256 2.05984 A25 1.59341 0.00750 0.00000 0.05633 0.05639 1.64980 A26 1.73240 -0.00983 0.00000 -0.05004 -0.05019 1.68222 A27 1.67382 0.00268 0.00000 -0.00115 -0.00133 1.67250 A28 2.08412 0.00013 0.00000 0.00019 0.00100 2.08511 A29 2.11634 -0.00086 0.00000 -0.00096 -0.00141 2.11493 A30 2.03631 0.00051 0.00000 -0.00147 -0.00185 2.03446 D1 1.55044 -0.01387 0.00000 -0.10418 -0.10420 1.44624 D2 -1.35685 -0.00789 0.00000 -0.04901 -0.04900 -1.40586 D3 -3.02748 -0.00619 0.00000 -0.07095 -0.07095 -3.09843 D4 0.34841 -0.00021 0.00000 -0.01579 -0.01576 0.33266 D5 -0.21917 -0.00687 0.00000 -0.07900 -0.07910 -0.29827 D6 -3.12647 -0.00089 0.00000 -0.02383 -0.02391 3.13281 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09598 -0.00045 0.00000 -0.00551 -0.00468 -2.10066 D9 2.12248 0.00038 0.00000 0.00655 0.00700 2.12948 D10 -2.12248 -0.00038 0.00000 -0.00655 -0.00700 -2.12948 D11 2.06473 -0.00084 0.00000 -0.01206 -0.01168 2.05305 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09598 0.00045 0.00000 0.00551 0.00468 2.10066 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06473 0.00084 0.00000 0.01206 0.01168 -2.05305 D16 -1.54082 0.01377 0.00000 0.10310 0.10307 -1.43775 D17 2.94472 0.01006 0.00000 0.10874 0.10883 3.05355 D18 0.29015 0.00378 0.00000 0.03990 0.03980 0.32995 D19 1.36604 0.00777 0.00000 0.04812 0.04813 1.41418 D20 -0.43161 0.00406 0.00000 0.05376 0.05389 -0.37772 D21 -3.08617 -0.00223 0.00000 -0.01507 -0.01515 -3.10132 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10168 -0.00012 0.00000 0.00636 0.00480 2.10647 D24 -2.12920 -0.00056 0.00000 -0.00839 -0.00765 -2.13685 D25 2.12920 0.00056 0.00000 0.00839 0.00765 2.13685 D26 -2.05230 0.00045 0.00000 0.01475 0.01244 -2.03986 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10168 0.00012 0.00000 -0.00636 -0.00480 -2.10647 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05230 -0.00045 0.00000 -0.01475 -0.01244 2.03986 D31 1.54082 -0.01377 0.00000 -0.10310 -0.10307 1.43775 D32 -1.36604 -0.00777 0.00000 -0.04812 -0.04813 -1.41418 D33 -0.29015 -0.00378 0.00000 -0.03990 -0.03980 -0.32995 D34 3.08617 0.00223 0.00000 0.01507 0.01515 3.10132 D35 -2.94472 -0.01006 0.00000 -0.10874 -0.10883 -3.05355 D36 0.43161 -0.00406 0.00000 -0.05376 -0.05389 0.37772 D37 -1.55044 0.01387 0.00000 0.10418 0.10420 -1.44624 D38 0.21917 0.00687 0.00000 0.07900 0.07910 0.29827 D39 3.02748 0.00619 0.00000 0.07095 0.07095 3.09843 D40 1.35685 0.00789 0.00000 0.04901 0.04900 1.40586 D41 3.12647 0.00089 0.00000 0.02383 0.02391 -3.13281 D42 -0.34841 0.00021 0.00000 0.01579 0.01576 -0.33266 Item Value Threshold Converged? Maximum Force 0.013867 0.000450 NO RMS Force 0.005607 0.000300 NO Maximum Displacement 0.195838 0.001800 NO RMS Displacement 0.065674 0.001200 NO Predicted change in Energy=-1.476572D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708952 2.744872 -0.158371 2 6 0 1.357891 1.538659 0.004425 3 6 0 0.958000 0.406344 -0.658548 4 6 0 -0.775397 -0.095279 0.927803 5 6 0 -0.501294 1.000636 1.705892 6 6 0 -0.993158 2.252304 1.399347 7 1 0 1.054601 3.632428 0.335028 8 1 0 2.008859 1.425031 0.855044 9 1 0 0.316621 0.935319 2.403728 10 1 0 -1.814064 2.343899 0.712255 11 1 0 -0.804647 3.094386 2.036554 12 1 0 0.060426 2.886351 -1.003218 13 1 0 1.516737 -0.507565 -0.587535 14 1 0 0.338617 0.491525 -1.533202 15 1 0 -1.608932 -0.072070 0.249134 16 1 0 -0.455330 -1.078255 1.217238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379338 0.000000 3 C 2.404354 1.371709 0.000000 4 C 3.383714 2.841355 2.402665 0.000000 5 C 2.825337 2.577019 2.841355 1.371709 0.000000 6 C 2.359298 2.825337 3.383714 2.404354 1.379338 7 H 1.072694 2.141297 3.377003 4.194767 3.350583 8 H 2.111575 1.077137 2.105467 3.173125 2.684199 9 H 3.161132 2.684199 3.173125 2.105467 1.077137 10 H 2.698958 3.348243 3.649323 2.659864 2.124861 11 H 2.689021 3.350583 4.194767 3.377003 2.141297 12 H 1.074416 2.124861 2.659864 3.649323 3.348243 13 H 3.378616 2.136044 1.073526 2.778508 3.406894 14 H 2.665498 2.121251 1.075133 2.764400 3.384727 15 H 3.670669 3.384727 2.764400 1.075133 2.121251 16 H 4.226600 3.406894 2.778508 1.073526 2.136044 6 7 8 9 10 6 C 0.000000 7 H 2.689021 0.000000 8 H 3.161132 2.460412 0.000000 9 H 2.111575 3.478294 2.345616 0.000000 10 H 1.074416 3.167308 3.934393 3.063493 0.000000 11 H 1.072694 2.577107 3.478294 2.460412 1.826450 12 H 2.698958 1.826450 3.063493 3.934393 2.598233 13 H 4.226600 4.266642 2.461331 3.531268 4.573241 14 H 3.670669 3.724002 3.060207 3.961926 3.620414 15 H 2.665498 4.563452 3.961926 3.060207 2.468495 16 H 3.378616 5.024810 3.531268 2.461331 3.716491 11 12 13 14 15 11 H 0.000000 12 H 3.167308 0.000000 13 H 5.024810 3.716491 0.000000 14 H 4.563452 2.468495 1.811197 0.000000 15 H 3.724002 3.620414 3.264886 2.699501 0.000000 16 H 4.266642 4.573241 2.733485 3.264886 1.811197 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 0.756337 0.957134 1.179649 2 6 0 -0.404985 0.220891 1.288510 3 6 0 -0.404985 -1.148045 1.201333 4 6 0 -0.404985 -1.148045 -1.201333 5 6 0 -0.404985 0.220891 -1.288510 6 6 0 0.756337 0.957134 -1.179649 7 1 0 0.749570 2.024264 1.288553 8 1 0 -1.343657 0.736384 1.172808 9 1 0 -1.343657 0.736384 -1.172808 10 1 0 1.705438 0.467947 -1.299117 11 1 0 0.749570 2.024264 -1.288553 12 1 0 1.705438 0.467947 1.299117 13 1 0 -1.300245 -1.716910 1.366742 14 1 0 0.510694 -1.691565 1.349750 15 1 0 0.510694 -1.691565 -1.349750 16 1 0 -1.300245 -1.716910 -1.366742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4940336 3.5230296 2.3110053 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 226.2570086248 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= 5.39D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001128 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) = -231.583858142 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007097523 -0.007003142 0.014792008 2 6 0.005165389 0.006624654 -0.019720005 3 6 -0.001238742 -0.002337504 0.006409804 4 6 0.006861320 0.000006547 -0.001003118 5 6 -0.020993867 -0.000945490 0.004220125 6 6 0.016492314 -0.000176554 -0.006796671 7 1 -0.000088887 -0.000654628 -0.000198930 8 1 0.004788602 0.001975470 -0.006136846 9 1 -0.006637671 -0.001331143 0.004320121 10 1 0.000182887 0.000853454 0.000840785 11 1 0.000011331 -0.000625626 -0.000290647 12 1 0.000536396 0.000955755 0.000517264 13 1 -0.002251924 -0.000288889 0.004300544 14 1 -0.002124135 0.000059563 0.002150955 15 1 0.002118233 0.001287248 -0.001731527 16 1 0.004276279 0.001600287 -0.001673863 ------------------------------------------------------------------- Cartesian Forces: Max 0.020993867 RMS 0.006208135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010140335 RMS 0.003809937 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 --- -0.23324 0.00599 0.01386 0.01690 0.01963 Eigenvalues --- 0.02306 0.03711 0.04732 0.05513 0.05782 Eigenvalues --- 0.05889 0.06096 0.06579 0.07158 0.07448 Eigenvalues --- 0.07736 0.07892 0.07897 0.07943 0.08678 Eigenvalues --- 0.08849 0.09239 0.13627 0.15305 0.15342 Eigenvalues --- 0.15681 0.17994 0.31804 0.34424 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34464 0.34597 0.38561 0.39141 0.40600 Eigenvalues --- 0.41689 0.515591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59505 -0.53982 -0.17091 -0.17091 0.16863 R1 D35 D17 D36 D20 1 0.16863 -0.14383 0.14383 -0.14063 0.14063 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05438 0.16863 -0.00019 -0.23324 2 R2 -0.57739 -0.53982 0.00000 0.00599 3 R3 0.00422 -0.00501 -0.02280 0.01386 4 R4 0.00312 -0.00471 0.00000 0.01690 5 R5 -0.05387 -0.17091 0.00000 0.01963 6 R6 0.00009 0.02164 0.00958 0.02306 7 R7 0.57832 0.59505 0.00000 0.03711 8 R8 -0.00397 -0.00589 0.00000 0.04732 9 R9 -0.00289 -0.00209 -0.00371 0.05513 10 R10 -0.05387 -0.17091 0.00000 0.05782 11 R11 -0.00289 -0.00209 0.00929 0.05889 12 R12 -0.00397 -0.00589 0.00000 0.06096 13 R13 0.05438 0.16863 0.00086 0.06579 14 R14 0.00009 0.02164 -0.00222 0.07158 15 R15 0.00312 -0.00471 0.00000 0.07448 16 R16 0.00422 -0.00501 0.00000 0.07736 17 A1 0.10925 0.10494 -0.00081 0.07892 18 A2 -0.02422 -0.01859 0.00000 0.07897 19 A3 -0.00975 -0.02009 -0.00058 0.07943 20 A4 0.03910 0.00236 -0.00063 0.08678 21 A5 0.00277 0.02273 0.00041 0.08849 22 A6 -0.01695 -0.00514 0.00000 0.09239 23 A7 0.00020 -0.04823 0.00000 0.13627 24 A8 -0.00925 0.02997 0.00000 0.15305 25 A9 0.00927 0.01610 0.00286 0.15342 26 A10 -0.11066 -0.10460 -0.00689 0.15681 27 A11 0.02913 0.02393 0.00000 0.17994 28 A12 0.01263 0.02079 0.00757 0.31804 29 A13 -0.03812 -0.02621 -0.00095 0.34424 30 A14 -0.00102 0.00751 0.00000 0.34437 31 A15 0.01950 0.00612 0.00000 0.34437 32 A16 -0.11066 -0.10460 -0.00027 0.34438 33 A17 -0.00102 0.00751 0.00000 0.34441 34 A18 -0.03812 -0.02621 0.00000 0.34441 35 A19 0.01263 0.02079 -0.00014 0.34444 36 A20 0.02913 0.02393 -0.00124 0.34464 37 A21 0.01950 0.00612 0.00000 0.34597 38 A22 0.00020 -0.04823 0.00000 0.38561 39 A23 0.00927 0.01610 0.00654 0.39141 40 A24 -0.00925 0.02997 0.00000 0.40600 41 A25 0.10925 0.10494 -0.00216 0.41689 42 A26 0.00277 0.02273 -0.01988 0.51559 43 A27 0.03910 0.00236 0.000001000.00000 44 A28 -0.00975 -0.02009 0.000001000.00000 45 A29 -0.02422 -0.01859 0.000001000.00000 46 A30 -0.01695 -0.00514 0.000001000.00000 47 D1 0.06193 0.06510 0.000001000.00000 48 D2 0.05961 0.07048 0.000001000.00000 49 D3 0.17227 0.13029 0.000001000.00000 50 D4 0.16995 0.13568 0.000001000.00000 51 D5 -0.00373 -0.01938 0.000001000.00000 52 D6 -0.00605 -0.01400 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00974 -0.00159 0.000001000.00000 55 D9 0.00006 -0.00072 0.000001000.00000 56 D10 -0.00006 0.00072 0.000001000.00000 57 D11 -0.00980 -0.00087 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00974 0.00159 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00980 0.00087 0.000001000.00000 62 D16 0.05934 0.05095 0.000001000.00000 63 D17 0.16918 0.14383 0.000001000.00000 64 D18 -0.00541 0.00120 0.000001000.00000 65 D19 0.05872 0.04775 0.000001000.00000 66 D20 0.16855 0.14063 0.000001000.00000 67 D21 -0.00603 -0.00199 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00938 0.00151 0.000001000.00000 70 D24 0.00166 0.00355 0.000001000.00000 71 D25 -0.00166 -0.00355 0.000001000.00000 72 D26 -0.01104 -0.00204 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00938 -0.00151 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01104 0.00204 0.000001000.00000 77 D31 -0.05934 -0.05095 0.000001000.00000 78 D32 -0.05872 -0.04775 0.000001000.00000 79 D33 0.00541 -0.00120 0.000001000.00000 80 D34 0.00603 0.00199 0.000001000.00000 81 D35 -0.16918 -0.14383 0.000001000.00000 82 D36 -0.16855 -0.14063 0.000001000.00000 83 D37 -0.06193 -0.06510 0.000001000.00000 84 D38 0.00373 0.01938 0.000001000.00000 85 D39 -0.17227 -0.13029 0.000001000.00000 86 D40 -0.05961 -0.07048 0.000001000.00000 87 D41 0.00605 0.01400 0.000001000.00000 88 D42 -0.16995 -0.13568 0.000001000.00000 RFO step: Lambda0=1.501638890D-07 Lambda=-2.01206789D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.06182155 RMS(Int)= 0.00195095 Iteration 2 RMS(Cart)= 0.00281115 RMS(Int)= 0.00046502 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00046501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046501 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60657 -0.00467 0.00000 0.00124 0.00124 2.60781 R2 4.45843 -0.00201 0.00000 -0.16961 -0.16958 4.28885 R3 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R4 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R5 2.59215 -0.00254 0.00000 0.00120 0.00120 2.59335 R6 2.03549 -0.00216 0.00000 0.00044 0.00044 2.03593 R7 4.54038 -0.00120 0.00000 -0.17755 -0.17757 4.36281 R8 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R9 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R10 2.59215 -0.00254 0.00000 0.00120 0.00120 2.59335 R11 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R12 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R13 2.60657 -0.00467 0.00000 0.00124 0.00124 2.60781 R14 2.03549 -0.00216 0.00000 0.00044 0.00044 2.03593 R15 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R16 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 A1 1.64980 0.00525 0.00000 0.05467 0.05423 1.70403 A2 2.11493 -0.00089 0.00000 -0.00374 -0.00487 2.11006 A3 2.08511 0.00025 0.00000 -0.00044 0.00022 2.08533 A4 1.67250 0.00306 0.00000 0.01764 0.01772 1.69021 A5 1.68222 -0.00684 0.00000 -0.04611 -0.04601 1.63621 A6 2.03446 0.00007 0.00000 -0.00523 -0.00520 2.02926 A7 2.12665 0.00478 0.00000 -0.00279 -0.00317 2.12348 A8 2.05984 -0.00303 0.00000 -0.00452 -0.00471 2.05513 A9 2.06097 -0.00261 0.00000 -0.00303 -0.00326 2.05771 A10 1.63439 0.00504 0.00000 0.05646 0.05601 1.69040 A11 2.11652 -0.00083 0.00000 -0.00298 -0.00311 2.11341 A12 2.08949 0.00000 0.00000 0.00131 0.00246 2.09195 A13 1.72549 0.00079 0.00000 -0.01089 -0.01087 1.71463 A14 1.70928 -0.00846 0.00000 -0.07364 -0.07358 1.63571 A15 2.00546 0.00172 0.00000 0.01135 0.01016 2.01562 A16 1.63439 0.00504 0.00000 0.05646 0.05601 1.69040 A17 1.70928 -0.00846 0.00000 -0.07364 -0.07358 1.63571 A18 1.72549 0.00079 0.00000 -0.01089 -0.01087 1.71463 A19 2.08949 0.00000 0.00000 0.00131 0.00246 2.09195 A20 2.11652 -0.00083 0.00000 -0.00298 -0.00311 2.11341 A21 2.00546 0.00172 0.00000 0.01135 0.01016 2.01562 A22 2.12665 0.00478 0.00000 -0.00279 -0.00317 2.12348 A23 2.06097 -0.00261 0.00000 -0.00303 -0.00326 2.05771 A24 2.05984 -0.00303 0.00000 -0.00452 -0.00471 2.05513 A25 1.64980 0.00525 0.00000 0.05467 0.05423 1.70403 A26 1.68222 -0.00684 0.00000 -0.04611 -0.04601 1.63621 A27 1.67250 0.00306 0.00000 0.01764 0.01772 1.69021 A28 2.08511 0.00025 0.00000 -0.00044 0.00022 2.08533 A29 2.11493 -0.00089 0.00000 -0.00374 -0.00487 2.11006 A30 2.03446 0.00007 0.00000 -0.00523 -0.00520 2.02926 D1 1.44624 -0.01008 0.00000 -0.10138 -0.10148 1.34476 D2 -1.40586 -0.00619 0.00000 -0.05993 -0.05996 -1.46582 D3 -3.09843 -0.00333 0.00000 -0.04692 -0.04710 3.13766 D4 0.33266 0.00056 0.00000 -0.00547 -0.00558 0.32708 D5 -0.29827 -0.00526 0.00000 -0.07983 -0.07988 -0.37815 D6 3.13281 -0.00137 0.00000 -0.03838 -0.03836 3.09445 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10066 -0.00010 0.00000 -0.00193 -0.00111 -2.10178 D9 2.12948 0.00047 0.00000 0.00825 0.00925 2.13873 D10 -2.12948 -0.00047 0.00000 -0.00825 -0.00925 -2.13873 D11 2.05305 -0.00057 0.00000 -0.01018 -0.01037 2.04268 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10066 0.00010 0.00000 0.00193 0.00111 2.10178 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05305 0.00057 0.00000 0.01018 0.01037 -2.04268 D16 -1.43775 0.01014 0.00000 0.10031 0.10039 -1.33735 D17 3.05355 0.00616 0.00000 0.07790 0.07804 3.13159 D18 0.32995 0.00329 0.00000 0.04832 0.04833 0.37827 D19 1.41418 0.00619 0.00000 0.05860 0.05858 1.47276 D20 -0.37772 0.00220 0.00000 0.03619 0.03623 -0.34148 D21 -3.10132 -0.00067 0.00000 0.00661 0.00652 -3.09480 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10647 -0.00032 0.00000 0.00108 -0.00011 2.10637 D24 -2.13685 -0.00042 0.00000 -0.00776 -0.00786 -2.14471 D25 2.13685 0.00042 0.00000 0.00776 0.00786 2.14471 D26 -2.03986 0.00011 0.00000 0.00884 0.00775 -2.03210 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10647 0.00032 0.00000 -0.00108 0.00011 -2.10637 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03986 -0.00011 0.00000 -0.00884 -0.00775 2.03210 D31 1.43775 -0.01014 0.00000 -0.10031 -0.10039 1.33735 D32 -1.41418 -0.00619 0.00000 -0.05860 -0.05858 -1.47276 D33 -0.32995 -0.00329 0.00000 -0.04832 -0.04833 -0.37827 D34 3.10132 0.00067 0.00000 -0.00661 -0.00652 3.09480 D35 -3.05355 -0.00616 0.00000 -0.07790 -0.07804 -3.13159 D36 0.37772 -0.00220 0.00000 -0.03619 -0.03623 0.34148 D37 -1.44624 0.01008 0.00000 0.10138 0.10148 -1.34476 D38 0.29827 0.00526 0.00000 0.07983 0.07988 0.37815 D39 3.09843 0.00333 0.00000 0.04692 0.04710 -3.13766 D40 1.40586 0.00619 0.00000 0.05993 0.05996 1.46582 D41 -3.13281 0.00137 0.00000 0.03838 0.03836 -3.09445 D42 -0.33266 -0.00056 0.00000 0.00547 0.00558 -0.32708 Item Value Threshold Converged? Maximum Force 0.010140 0.000450 NO RMS Force 0.003810 0.000300 NO Maximum Displacement 0.173916 0.001800 NO RMS Displacement 0.061744 0.001200 NO Predicted change in Energy=-1.026195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679610 2.734542 -0.125742 2 6 0 1.372815 1.545822 -0.021819 3 6 0 0.926661 0.396571 -0.624722 4 6 0 -0.738944 -0.085433 0.899587 5 6 0 -0.529064 0.995443 1.718721 6 6 0 -0.957760 2.260709 1.372727 7 1 0 1.037723 3.624571 0.353499 8 1 0 2.087864 1.450401 0.778384 9 1 0 0.232709 0.913544 2.476163 10 1 0 -1.746685 2.372999 0.652518 11 1 0 -0.783993 3.097391 2.020676 12 1 0 -0.008011 2.876148 -0.938662 13 1 0 1.477709 -0.520425 -0.545447 14 1 0 0.246584 0.457020 -1.454276 15 1 0 -1.519577 -0.054084 0.162059 16 1 0 -0.409761 -1.066634 1.181905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379996 0.000000 3 C 2.403357 1.372342 0.000000 4 C 3.319014 2.823032 2.308698 0.000000 5 C 2.808452 2.636198 2.823032 1.372342 0.000000 6 C 2.269561 2.808452 3.319014 2.403357 1.379996 7 H 1.072413 2.138773 3.374794 4.149565 3.351264 8 H 2.109417 1.077369 2.104199 3.219366 2.817718 9 H 3.207127 2.817718 3.219366 2.104199 1.077369 10 H 2.573579 3.297004 3.561515 2.668421 2.125335 11 H 2.623147 3.351264 4.149565 3.374794 2.138773 12 H 1.074111 2.125335 2.668421 3.561515 3.297004 13 H 3.377562 2.134143 1.072763 2.681584 3.384000 14 H 2.672007 2.122692 1.074392 2.608868 3.310505 15 H 3.563101 3.310505 2.608868 1.074392 2.122692 16 H 4.164806 3.384000 2.681584 1.072763 2.134143 6 7 8 9 10 6 C 0.000000 7 H 2.623147 0.000000 8 H 3.207127 2.451599 0.000000 9 H 2.109417 3.536018 2.571434 0.000000 10 H 1.074111 3.067373 3.945984 3.061648 0.000000 11 H 1.072413 2.525083 3.536018 2.451599 1.823013 12 H 2.573579 1.823013 3.061648 3.945984 2.409980 13 H 4.164806 4.264116 2.451321 3.568813 4.494857 14 H 3.563101 3.731934 3.059720 3.956887 3.476015 15 H 2.672007 4.484299 3.956887 3.059720 2.486536 16 H 3.377562 4.978843 3.568813 2.451321 3.728095 11 12 13 14 15 11 H 0.000000 12 H 3.067373 0.000000 13 H 4.978843 3.728095 0.000000 14 H 4.484299 2.486536 1.815774 0.000000 15 H 3.731934 3.476015 3.114765 2.448079 0.000000 16 H 4.264116 4.494857 2.616225 3.114765 1.815774 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 0.195610 1.202743 1.134780 2 6 0 -0.452235 -0.001865 1.318099 3 6 0 0.195610 -1.200534 1.154349 4 6 0 0.195610 -1.200534 -1.154349 5 6 0 -0.452235 -0.001865 -1.318099 6 6 0 0.195610 1.202743 -1.134780 7 1 0 -0.323659 2.132316 1.262542 8 1 0 -1.529117 -0.002320 1.285717 9 1 0 -1.529117 -0.002320 -1.285717 10 1 0 1.266668 1.242976 -1.204990 11 1 0 -0.323659 2.132316 -1.262542 12 1 0 1.266668 1.242976 1.204990 13 1 0 -0.314676 -2.131547 1.308112 14 1 0 1.266878 -1.243487 1.224040 15 1 0 1.266878 -1.243487 -1.224040 16 1 0 -0.314676 -2.131547 -1.308112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045056 3.6396066 2.3573245 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 227.6177051441 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968421 0.000000 0.000000 -0.249319 Ang= -28.87 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) = -231.593925189 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -0.007615990 -0.004760703 0.013249249 2 6 0.003008361 0.003066508 -0.014541357 3 6 -0.001698722 -0.001425882 0.007050367 4 6 0.007215789 0.001153860 -0.001107913 5 6 -0.014900093 -0.002115962 0.001847897 6 6 0.014368302 0.001601261 -0.006870085 7 1 0.000815390 0.000055611 -0.001049666 8 1 0.003381375 0.001418667 -0.005080589 9 1 -0.005406018 -0.001124288 0.002961357 10 1 -0.000926104 0.000403324 0.001545088 11 1 -0.001050144 -0.000484250 0.000657611 12 1 0.001388400 0.001073111 -0.000573073 13 1 -0.000460157 0.000021880 0.001639195 14 1 0.000058826 0.000225965 0.000333168 15 1 0.000246917 0.000280396 0.000161033 16 1 0.001573869 0.000610501 -0.000222282 ------------------------------------------------------------------- Cartesian Forces: Max 0.014900093 RMS 0.004950767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007121330 RMS 0.002557547 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 --- -0.23281 0.00594 0.01526 0.01604 0.01977 Eigenvalues --- 0.02300 0.03835 0.04981 0.05382 0.05814 Eigenvalues --- 0.06170 0.06215 0.06547 0.06887 0.07115 Eigenvalues --- 0.07923 0.07997 0.08015 0.08059 0.08862 Eigenvalues --- 0.08961 0.09104 0.14358 0.15133 0.15166 Eigenvalues --- 0.15779 0.18397 0.31642 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34597 0.38503 0.39045 0.40582 Eigenvalues --- 0.41658 0.514031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58916 -0.55171 -0.17027 -0.17027 0.16833 R1 D35 D17 D36 D20 1 0.16833 -0.14523 0.14523 -0.14125 0.14125 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05438 0.16833 0.00237 -0.23281 2 R2 -0.57737 -0.55171 0.00000 0.00594 3 R3 0.00432 -0.00503 -0.01612 0.01526 4 R4 0.00322 -0.00472 0.00000 0.01604 5 R5 -0.05348 -0.17027 0.00000 0.01977 6 R6 0.00016 0.02176 0.00608 0.02300 7 R7 0.58101 0.58916 0.00000 0.03835 8 R8 -0.00387 -0.00594 0.00000 0.04981 9 R9 -0.00280 -0.00214 -0.00118 0.05382 10 R10 -0.05348 -0.17027 0.00000 0.05814 11 R11 -0.00280 -0.00214 0.00000 0.06170 12 R12 -0.00387 -0.00594 -0.00519 0.06215 13 R13 0.05438 0.16833 -0.00042 0.06547 14 R14 0.00016 0.02176 -0.00139 0.06887 15 R15 0.00322 -0.00472 0.00000 0.07115 16 R16 0.00432 -0.00503 0.00000 0.07923 17 A1 0.10798 0.10717 -0.00024 0.07997 18 A2 -0.02940 -0.02258 0.00000 0.08015 19 A3 -0.00961 -0.01989 0.00015 0.08059 20 A4 0.04057 0.00406 0.00000 0.08862 21 A5 0.00324 0.02006 0.00033 0.08961 22 A6 -0.01701 -0.00601 -0.00013 0.09104 23 A7 0.00036 -0.04671 0.00000 0.14358 24 A8 -0.00861 0.02899 0.00000 0.15133 25 A9 0.00877 0.01483 0.00118 0.15166 26 A10 -0.11127 -0.09739 -0.00550 0.15779 27 A11 0.03073 0.02381 0.00000 0.18397 28 A12 0.00903 0.01811 0.00497 0.31642 29 A13 -0.03871 -0.03025 -0.00031 0.34425 30 A14 0.00083 0.00408 0.00000 0.34437 31 A15 0.01720 0.00543 0.00000 0.34437 32 A16 -0.11127 -0.09739 -0.00012 0.34438 33 A17 0.00083 0.00408 0.00000 0.34441 34 A18 -0.03871 -0.03025 0.00000 0.34441 35 A19 0.00903 0.01811 -0.00021 0.34444 36 A20 0.03073 0.02381 -0.00036 0.34466 37 A21 0.01720 0.00543 0.00000 0.34597 38 A22 0.00036 -0.04671 0.00000 0.38503 39 A23 0.00877 0.01483 0.00484 0.39045 40 A24 -0.00861 0.02899 0.00000 0.40582 41 A25 0.10798 0.10717 0.00024 0.41658 42 A26 0.00324 0.02006 -0.01276 0.51403 43 A27 0.04057 0.00406 0.000001000.00000 44 A28 -0.00961 -0.01989 0.000001000.00000 45 A29 -0.02940 -0.02258 0.000001000.00000 46 A30 -0.01701 -0.00601 0.000001000.00000 47 D1 0.06261 0.05954 0.000001000.00000 48 D2 0.05927 0.06606 0.000001000.00000 49 D3 0.17266 0.12723 0.000001000.00000 50 D4 0.16932 0.13375 0.000001000.00000 51 D5 -0.00302 -0.02301 0.000001000.00000 52 D6 -0.00636 -0.01649 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00752 -0.00016 0.000001000.00000 55 D9 0.00374 0.00202 0.000001000.00000 56 D10 -0.00374 -0.00202 0.000001000.00000 57 D11 -0.01127 -0.00218 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00752 0.00016 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01127 0.00218 0.000001000.00000 62 D16 0.05655 0.05205 0.000001000.00000 63 D17 0.16702 0.14523 0.000001000.00000 64 D18 -0.00714 0.00234 0.000001000.00000 65 D19 0.05674 0.04806 0.000001000.00000 66 D20 0.16721 0.14125 0.000001000.00000 67 D21 -0.00695 -0.00165 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00701 0.00486 0.000001000.00000 70 D24 0.00511 0.00682 0.000001000.00000 71 D25 -0.00511 -0.00682 0.000001000.00000 72 D26 -0.01212 -0.00196 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00701 -0.00486 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01212 0.00196 0.000001000.00000 77 D31 -0.05655 -0.05205 0.000001000.00000 78 D32 -0.05674 -0.04806 0.000001000.00000 79 D33 0.00714 -0.00234 0.000001000.00000 80 D34 0.00695 0.00165 0.000001000.00000 81 D35 -0.16702 -0.14523 0.000001000.00000 82 D36 -0.16721 -0.14125 0.000001000.00000 83 D37 -0.06261 -0.05954 0.000001000.00000 84 D38 0.00302 0.02301 0.000001000.00000 85 D39 -0.17266 -0.12723 0.000001000.00000 86 D40 -0.05927 -0.06606 0.000001000.00000 87 D41 0.00636 0.01649 0.000001000.00000 88 D42 -0.16932 -0.13375 0.000001000.00000 RFO step: Lambda0=2.403454857D-05 Lambda=-1.17302883D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.05810013 RMS(Int)= 0.00208153 Iteration 2 RMS(Cart)= 0.00297893 RMS(Int)= 0.00051818 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00051816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051816 ClnCor: largest displacement from symmetrization is 1.48D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60781 -0.00157 0.00000 0.00195 0.00195 2.60977 R2 4.28885 -0.00214 0.00000 -0.16758 -0.16757 4.12128 R3 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 R4 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R5 2.59335 -0.00222 0.00000 0.00366 0.00365 2.59701 R6 2.03593 -0.00165 0.00000 0.00011 0.00011 2.03604 R7 4.36281 0.00059 0.00000 -0.18980 -0.18981 4.17300 R8 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R9 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R10 2.59335 -0.00222 0.00000 0.00366 0.00365 2.59701 R11 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R12 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R13 2.60781 -0.00157 0.00000 0.00195 0.00195 2.60977 R14 2.03593 -0.00165 0.00000 0.00011 0.00011 2.03604 R15 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R16 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 A1 1.70403 0.00362 0.00000 0.05576 0.05518 1.75921 A2 2.11006 -0.00088 0.00000 -0.00673 -0.00867 2.10139 A3 2.08533 -0.00001 0.00000 -0.00436 -0.00420 2.08114 A4 1.69021 0.00283 0.00000 0.03145 0.03151 1.72172 A5 1.63621 -0.00392 0.00000 -0.03256 -0.03225 1.60396 A6 2.02926 -0.00010 0.00000 -0.00961 -0.00965 2.01961 A7 2.12348 0.00254 0.00000 -0.00876 -0.00916 2.11431 A8 2.05513 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A9 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A10 1.69040 0.00313 0.00000 0.06022 0.05961 1.75002 A11 2.11341 -0.00065 0.00000 -0.00490 -0.00588 2.10754 A12 2.09195 -0.00013 0.00000 -0.00433 -0.00337 2.08858 A13 1.71463 0.00167 0.00000 0.01103 0.01104 1.72566 A14 1.63571 -0.00482 0.00000 -0.05622 -0.05589 1.57982 A15 2.01562 0.00071 0.00000 0.00227 0.00213 2.01775 A16 1.69040 0.00313 0.00000 0.06022 0.05961 1.75002 A17 1.63571 -0.00482 0.00000 -0.05622 -0.05589 1.57982 A18 1.71463 0.00167 0.00000 0.01103 0.01104 1.72566 A19 2.09195 -0.00013 0.00000 -0.00433 -0.00337 2.08858 A20 2.11341 -0.00065 0.00000 -0.00490 -0.00588 2.10754 A21 2.01562 0.00071 0.00000 0.00227 0.00213 2.01775 A22 2.12348 0.00254 0.00000 -0.00876 -0.00916 2.11431 A23 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A24 2.05513 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A25 1.70403 0.00362 0.00000 0.05576 0.05518 1.75921 A26 1.63621 -0.00392 0.00000 -0.03256 -0.03225 1.60396 A27 1.69021 0.00283 0.00000 0.03145 0.03151 1.72172 A28 2.08533 -0.00001 0.00000 -0.00436 -0.00420 2.08114 A29 2.11006 -0.00088 0.00000 -0.00673 -0.00867 2.10139 A30 2.02926 -0.00010 0.00000 -0.00961 -0.00965 2.01961 D1 1.34476 -0.00689 0.00000 -0.10728 -0.10734 1.23742 D2 -1.46582 -0.00441 0.00000 -0.06932 -0.06931 -1.53513 D3 3.13766 -0.00140 0.00000 -0.03559 -0.03592 3.10174 D4 0.32708 0.00108 0.00000 0.00238 0.00211 0.32920 D5 -0.37815 -0.00444 0.00000 -0.10125 -0.10116 -0.47932 D6 3.09445 -0.00196 0.00000 -0.06329 -0.06313 3.03132 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10178 0.00021 0.00000 0.00214 0.00290 -2.09888 D9 2.13873 0.00059 0.00000 0.01315 0.01453 2.15326 D10 -2.13873 -0.00059 0.00000 -0.01315 -0.01453 -2.15326 D11 2.04268 -0.00038 0.00000 -0.01101 -0.01163 2.03105 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10178 -0.00021 0.00000 -0.00214 -0.00290 2.09888 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04268 0.00038 0.00000 0.01101 0.01163 -2.03105 D16 -1.33735 0.00712 0.00000 0.10475 0.10483 -1.23252 D17 3.13159 0.00326 0.00000 0.05365 0.05384 -3.09776 D18 0.37827 0.00332 0.00000 0.07401 0.07399 0.45226 D19 1.47276 0.00461 0.00000 0.06644 0.06642 1.53918 D20 -0.34148 0.00075 0.00000 0.01533 0.01542 -0.32606 D21 -3.09480 0.00082 0.00000 0.03569 0.03558 -3.05922 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10637 -0.00053 0.00000 -0.00559 -0.00658 2.09979 D24 -2.14471 -0.00050 0.00000 -0.01259 -0.01353 -2.15824 D25 2.14471 0.00050 0.00000 0.01259 0.01353 2.15824 D26 -2.03210 -0.00003 0.00000 0.00700 0.00695 -2.02515 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10637 0.00053 0.00000 0.00559 0.00658 -2.09979 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03210 0.00003 0.00000 -0.00700 -0.00695 2.02515 D31 1.33735 -0.00712 0.00000 -0.10475 -0.10483 1.23252 D32 -1.47276 -0.00461 0.00000 -0.06644 -0.06642 -1.53918 D33 -0.37827 -0.00332 0.00000 -0.07401 -0.07399 -0.45226 D34 3.09480 -0.00082 0.00000 -0.03569 -0.03558 3.05922 D35 -3.13159 -0.00326 0.00000 -0.05365 -0.05384 3.09776 D36 0.34148 -0.00075 0.00000 -0.01533 -0.01542 0.32606 D37 -1.34476 0.00689 0.00000 0.10728 0.10734 -1.23742 D38 0.37815 0.00444 0.00000 0.10125 0.10116 0.47932 D39 -3.13766 0.00140 0.00000 0.03559 0.03592 -3.10174 D40 1.46582 0.00441 0.00000 0.06932 0.06931 1.53513 D41 -3.09445 0.00196 0.00000 0.06329 0.06313 -3.03132 D42 -0.32708 -0.00108 0.00000 -0.00238 -0.00211 -0.32920 Item Value Threshold Converged? Maximum Force 0.007121 0.000450 NO RMS Force 0.002558 0.000300 NO Maximum Displacement 0.187438 0.001800 NO RMS Displacement 0.057923 0.001200 NO Predicted change in Energy=-6.590550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652224 2.722465 -0.092333 2 6 0 1.386043 1.553224 -0.051990 3 6 0 0.894386 0.386758 -0.587027 4 6 0 -0.698755 -0.074276 0.870966 5 6 0 -0.560579 0.989898 1.729498 6 6 0 -0.921172 2.267145 1.347590 7 1 0 1.031768 3.617490 0.361128 8 1 0 2.166924 1.478645 0.686599 9 1 0 0.133521 0.890205 2.547506 10 1 0 -1.686876 2.396373 0.605703 11 1 0 -0.774348 3.094824 2.014028 12 1 0 -0.062102 2.866562 -0.881239 13 1 0 1.452247 -0.526743 -0.516915 14 1 0 0.170674 0.428978 -1.379143 15 1 0 -1.436442 -0.036100 0.091640 16 1 0 -0.379632 -1.056865 1.159563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381029 0.000000 3 C 2.399769 1.374276 0.000000 4 C 3.251899 2.801247 2.208256 0.000000 5 C 2.791370 2.698217 2.801247 1.374276 0.000000 6 C 2.180887 2.791370 3.251899 2.399769 1.381029 7 H 1.072730 2.134800 3.369792 4.108988 3.363369 8 H 2.109061 1.077427 2.105633 3.264609 2.960707 9 H 3.254993 2.960707 3.264609 2.105633 1.077427 10 H 2.462718 3.253658 3.481964 2.674108 2.123590 11 H 2.571092 3.363369 4.108988 3.369792 2.134800 12 H 1.073964 2.123590 2.674108 3.481964 3.253658 13 H 3.373079 2.132324 1.072665 2.599567 3.376098 14 H 2.673547 2.121883 1.073773 2.464175 3.242377 15 H 3.464976 3.242377 2.464175 1.073773 2.121883 16 H 4.112822 3.376098 2.599567 1.072665 2.132324 6 7 8 9 10 6 C 0.000000 7 H 2.571092 0.000000 8 H 3.254993 2.443189 0.000000 9 H 2.109061 3.609042 2.818504 0.000000 10 H 1.073964 2.990312 3.962391 3.058265 0.000000 11 H 1.072730 2.503460 3.609042 2.443189 1.817669 12 H 2.462718 1.817669 3.058265 3.962391 2.252102 13 H 4.112822 4.257045 2.445565 3.624563 4.433844 14 H 3.464976 3.733180 3.058448 3.953818 3.355704 15 H 2.673547 4.417399 3.953818 3.058448 2.498781 16 H 3.373079 4.947641 3.624563 2.445565 3.733698 11 12 13 14 15 11 H 0.000000 12 H 2.990312 0.000000 13 H 4.947641 3.733698 0.000000 14 H 4.417399 2.498781 1.816389 0.000000 15 H 3.733180 3.355704 2.992590 2.227627 0.000000 16 H 4.257045 4.433844 2.539171 2.992590 1.816389 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 0.189225 1.200642 1.090444 2 6 0 -0.439102 -0.001664 1.349108 3 6 0 0.189225 -1.199088 1.104128 4 6 0 0.189225 -1.199088 -1.104128 5 6 0 -0.439102 -0.001664 -1.349108 6 6 0 0.189225 1.200642 -1.090444 7 1 0 -0.325512 2.127886 1.251730 8 1 0 -1.514849 -0.000455 1.409252 9 1 0 -1.514849 -0.000455 -1.409252 10 1 0 1.261437 1.250551 -1.126051 11 1 0 -0.325512 2.127886 -1.251730 12 1 0 1.261437 1.250551 1.126051 13 1 0 -0.318989 -2.129117 1.269585 14 1 0 1.261831 -1.248200 1.113814 15 1 0 1.261831 -1.248200 -1.113814 16 1 0 -0.318989 -2.129117 -1.269585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341062 3.7506216 2.3996441 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 229.0296541181 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= 5.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000063 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") 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) = -231.600095292 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -0.005640174 -0.001394802 0.009401556 2 6 0.001031960 0.000265938 -0.008647729 3 6 0.000230245 -0.000866027 0.004774390 4 6 0.004799852 0.000456357 0.000592429 5 6 -0.008360796 -0.002452201 -0.000051773 6 6 0.009607820 0.003017766 -0.004552930 7 1 0.000858780 0.000468377 -0.001230116 8 1 0.001912343 0.000783405 -0.003902369 9 1 -0.004032007 -0.000936811 0.001537713 10 1 -0.001768961 0.000014018 0.002078906 11 1 -0.001348174 -0.000170286 0.000789618 12 1 0.002048761 0.001118816 -0.001414954 13 1 0.000446391 0.000051602 -0.000151089 14 1 0.002170177 0.000457774 -0.001628715 15 1 -0.001778444 -0.000684904 0.001984938 16 1 -0.000177773 -0.000129023 0.000420125 ------------------------------------------------------------------- Cartesian Forces: Max 0.009607820 RMS 0.003284308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004497127 RMS 0.001553859 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 --- -0.23200 0.00590 0.01501 0.01632 0.01994 Eigenvalues --- 0.02364 0.03969 0.05144 0.05177 0.06020 Eigenvalues --- 0.06263 0.06388 0.06510 0.06746 0.06826 Eigenvalues --- 0.07976 0.08118 0.08173 0.08204 0.08645 Eigenvalues --- 0.09326 0.09487 0.14953 0.14970 0.15188 Eigenvalues --- 0.15912 0.18810 0.31458 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34467 0.34597 0.38469 0.38975 0.40585 Eigenvalues --- 0.41613 0.511821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57857 -0.56755 -0.16941 -0.16941 0.16767 R1 D35 D17 D36 D20 1 0.16767 -0.14656 0.14656 -0.14114 0.14114 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05403 0.16767 0.00420 -0.23200 2 R2 -0.57811 -0.56755 0.00000 0.00590 3 R3 0.00429 -0.00504 0.00000 0.01501 4 R4 0.00319 -0.00472 -0.00794 0.01632 5 R5 -0.05327 -0.16941 0.00000 0.01994 6 R6 0.00014 0.02198 0.00343 0.02364 7 R7 0.58312 0.57857 0.00000 0.03969 8 R8 -0.00390 -0.00601 0.00000 0.05144 9 R9 -0.00282 -0.00218 -0.00009 0.05177 10 R10 -0.05327 -0.16941 0.00000 0.06020 11 R11 -0.00282 -0.00218 0.00000 0.06263 12 R12 -0.00390 -0.00601 0.00027 0.06388 13 R13 0.05403 0.16767 0.00056 0.06510 14 R14 0.00014 0.02198 0.00000 0.06746 15 R15 0.00319 -0.00472 0.00082 0.06826 16 R16 0.00429 -0.00504 0.00000 0.07976 17 A1 0.10788 0.11044 0.00036 0.08118 18 A2 -0.03646 -0.02859 0.00000 0.08173 19 A3 -0.01119 -0.02139 -0.00043 0.08204 20 A4 0.04147 0.00696 0.00000 0.08645 21 A5 0.00305 0.01729 0.00115 0.09326 22 A6 -0.01831 -0.00838 0.00098 0.09487 23 A7 0.00032 -0.04549 0.00000 0.14953 24 A8 -0.00780 0.02811 0.00025 0.14970 25 A9 0.00805 0.01349 0.00000 0.15188 26 A10 -0.11131 -0.08935 -0.00280 0.15912 27 A11 0.03553 0.02592 0.00000 0.18810 28 A12 0.00807 0.01762 0.00436 0.31458 29 A13 -0.03967 -0.03313 -0.00007 0.34425 30 A14 0.00112 -0.00053 0.00000 0.34437 31 A15 0.01674 0.00602 0.00000 0.34437 32 A16 -0.11131 -0.08935 -0.00010 0.34438 33 A17 0.00112 -0.00053 0.00000 0.34441 34 A18 -0.03967 -0.03313 0.00000 0.34441 35 A19 0.00807 0.01762 -0.00035 0.34444 36 A20 0.03553 0.02592 0.00019 0.34467 37 A21 0.01674 0.00602 0.00000 0.34597 38 A22 0.00032 -0.04549 0.00000 0.38469 39 A23 0.00805 0.01349 0.00534 0.38975 40 A24 -0.00780 0.02811 0.00000 0.40585 41 A25 0.10788 0.11044 0.00246 0.41613 42 A26 0.00305 0.01729 -0.00740 0.51182 43 A27 0.04147 0.00696 0.000001000.00000 44 A28 -0.01119 -0.02139 0.000001000.00000 45 A29 -0.03646 -0.02859 0.000001000.00000 46 A30 -0.01831 -0.00838 0.000001000.00000 47 D1 0.06163 0.05145 0.000001000.00000 48 D2 0.05828 0.05979 0.000001000.00000 49 D3 0.17080 0.12323 0.000001000.00000 50 D4 0.16744 0.13157 0.000001000.00000 51 D5 -0.00295 -0.02863 0.000001000.00000 52 D6 -0.00630 -0.02029 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00536 0.00134 0.000001000.00000 55 D9 0.00804 0.00586 0.000001000.00000 56 D10 -0.00804 -0.00586 0.000001000.00000 57 D11 -0.01340 -0.00453 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00536 -0.00134 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01340 0.00453 0.000001000.00000 62 D16 0.05512 0.05522 0.000001000.00000 63 D17 0.16575 0.14656 0.000001000.00000 64 D18 -0.00769 0.00587 0.000001000.00000 65 D19 0.05525 0.04981 0.000001000.00000 66 D20 0.16588 0.14114 0.000001000.00000 67 D21 -0.00756 0.00046 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00446 0.00751 0.000001000.00000 70 D24 0.00933 0.01067 0.000001000.00000 71 D25 -0.00933 -0.01067 0.000001000.00000 72 D26 -0.01378 -0.00316 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00446 -0.00751 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01378 0.00316 0.000001000.00000 77 D31 -0.05512 -0.05522 0.000001000.00000 78 D32 -0.05525 -0.04981 0.000001000.00000 79 D33 0.00769 -0.00587 0.000001000.00000 80 D34 0.00756 -0.00046 0.000001000.00000 81 D35 -0.16575 -0.14656 0.000001000.00000 82 D36 -0.16588 -0.14114 0.000001000.00000 83 D37 -0.06163 -0.05145 0.000001000.00000 84 D38 0.00295 0.02863 0.000001000.00000 85 D39 -0.17080 -0.12323 0.000001000.00000 86 D40 -0.05828 -0.05979 0.000001000.00000 87 D41 0.00630 0.02029 0.000001000.00000 88 D42 -0.16744 -0.13157 0.000001000.00000 RFO step: Lambda0=7.590295609D-05 Lambda=-3.88813867D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03807720 RMS(Int)= 0.00140783 Iteration 2 RMS(Cart)= 0.00188129 RMS(Int)= 0.00052704 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00052704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052704 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00137 0.00000 0.00506 0.00507 2.61484 R2 4.12128 -0.00026 0.00000 -0.11306 -0.11303 4.00825 R3 2.02717 0.00017 0.00000 0.00181 0.00181 2.02898 R4 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R5 2.59701 -0.00108 0.00000 0.01134 0.01133 2.60834 R6 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03592 R7 4.17300 0.00450 0.00000 -0.15038 -0.15041 4.02259 R8 2.02704 0.00018 0.00000 0.00125 0.00125 2.02829 R9 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R10 2.59701 -0.00108 0.00000 0.01134 0.01133 2.60834 R11 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R12 2.02704 0.00018 0.00000 0.00125 0.00125 2.02829 R13 2.60977 0.00137 0.00000 0.00506 0.00507 2.61484 R14 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03592 R15 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R16 2.02717 0.00017 0.00000 0.00181 0.00181 2.02898 A1 1.75921 0.00170 0.00000 0.04041 0.03983 1.79904 A2 2.10139 -0.00060 0.00000 -0.00820 -0.00982 2.09156 A3 2.08114 -0.00036 0.00000 -0.00919 -0.00997 2.07117 A4 1.72172 0.00188 0.00000 0.03124 0.03141 1.75313 A5 1.60396 -0.00080 0.00000 0.00334 0.00369 1.60764 A6 2.01961 -0.00026 0.00000 -0.01523 -0.01601 2.00361 A7 2.11431 0.00228 0.00000 -0.00541 -0.00574 2.10857 A8 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A9 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05685 A10 1.75002 0.00095 0.00000 0.04742 0.04678 1.79680 A11 2.10754 -0.00037 0.00000 -0.00727 -0.00905 2.09848 A12 2.08858 -0.00048 0.00000 -0.01316 -0.01387 2.07470 A13 1.72566 0.00178 0.00000 0.02854 0.02871 1.75437 A14 1.57982 -0.00072 0.00000 -0.00231 -0.00181 1.57801 A15 2.01775 0.00004 0.00000 -0.00954 -0.01024 2.00752 A16 1.75002 0.00095 0.00000 0.04742 0.04678 1.79680 A17 1.57982 -0.00072 0.00000 -0.00231 -0.00181 1.57801 A18 1.72566 0.00178 0.00000 0.02854 0.02871 1.75437 A19 2.08858 -0.00048 0.00000 -0.01316 -0.01387 2.07470 A20 2.10754 -0.00037 0.00000 -0.00727 -0.00905 2.09848 A21 2.01775 0.00004 0.00000 -0.00954 -0.01024 2.00752 A22 2.11431 0.00228 0.00000 -0.00541 -0.00574 2.10857 A23 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05685 A24 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A25 1.75921 0.00170 0.00000 0.04041 0.03983 1.79904 A26 1.60396 -0.00080 0.00000 0.00334 0.00369 1.60764 A27 1.72172 0.00188 0.00000 0.03124 0.03141 1.75313 A28 2.08114 -0.00036 0.00000 -0.00919 -0.00997 2.07117 A29 2.10139 -0.00060 0.00000 -0.00820 -0.00982 2.09156 A30 2.01961 -0.00026 0.00000 -0.01523 -0.01601 2.00361 D1 1.23742 -0.00331 0.00000 -0.08501 -0.08513 1.15229 D2 -1.53513 -0.00219 0.00000 -0.06527 -0.06527 -1.60040 D3 3.10174 -0.00011 0.00000 -0.02292 -0.02339 3.07835 D4 0.32920 0.00101 0.00000 -0.00318 -0.00353 0.32567 D5 -0.47932 -0.00327 0.00000 -0.11042 -0.11014 -0.58946 D6 3.03132 -0.00216 0.00000 -0.09067 -0.09028 2.94104 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09888 0.00030 0.00000 0.00261 0.00283 -2.09604 D9 2.15326 0.00050 0.00000 0.01398 0.01462 2.16788 D10 -2.15326 -0.00050 0.00000 -0.01398 -0.01462 -2.16788 D11 2.03105 -0.00020 0.00000 -0.01137 -0.01179 2.01926 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09888 -0.00030 0.00000 -0.00261 -0.00283 2.09604 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03105 0.00020 0.00000 0.01137 0.01179 -2.01926 D16 -1.23252 0.00369 0.00000 0.08116 0.08140 -1.15112 D17 -3.09776 0.00101 0.00000 0.01692 0.01741 -3.08035 D18 0.45226 0.00329 0.00000 0.10336 0.10305 0.55532 D19 1.53918 0.00261 0.00000 0.06130 0.06140 1.60058 D20 -0.32606 -0.00006 0.00000 -0.00294 -0.00259 -0.32865 D21 -3.05922 0.00221 0.00000 0.08350 0.08306 -2.97616 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09979 -0.00054 0.00000 -0.00844 -0.00872 2.09107 D24 -2.15824 -0.00047 0.00000 -0.01607 -0.01686 -2.17511 D25 2.15824 0.00047 0.00000 0.01607 0.01686 2.17511 D26 -2.02515 -0.00007 0.00000 0.00764 0.00815 -2.01701 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09979 0.00054 0.00000 0.00844 0.00872 -2.09107 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02515 0.00007 0.00000 -0.00764 -0.00815 2.01701 D31 1.23252 -0.00369 0.00000 -0.08116 -0.08140 1.15112 D32 -1.53918 -0.00261 0.00000 -0.06130 -0.06140 -1.60058 D33 -0.45226 -0.00329 0.00000 -0.10336 -0.10305 -0.55532 D34 3.05922 -0.00221 0.00000 -0.08350 -0.08306 2.97616 D35 3.09776 -0.00101 0.00000 -0.01692 -0.01741 3.08035 D36 0.32606 0.00006 0.00000 0.00294 0.00259 0.32865 D37 -1.23742 0.00331 0.00000 0.08501 0.08513 -1.15229 D38 0.47932 0.00327 0.00000 0.11042 0.11014 0.58946 D39 -3.10174 0.00011 0.00000 0.02292 0.02339 -3.07835 D40 1.53513 0.00219 0.00000 0.06527 0.06527 1.60040 D41 -3.03132 0.00216 0.00000 0.09067 0.09028 -2.94104 D42 -0.32920 -0.00101 0.00000 0.00318 0.00353 -0.32567 Item Value Threshold Converged? Maximum Force 0.004497 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.171198 0.001800 NO RMS Displacement 0.037953 0.001200 NO Predicted change in Energy=-2.225315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634970 2.716538 -0.067766 2 6 0 1.394052 1.559671 -0.078338 3 6 0 0.870883 0.375114 -0.556114 4 6 0 -0.664835 -0.069302 0.849326 5 6 0 -0.587950 0.986106 1.735528 6 6 0 -0.895275 2.273705 1.332667 7 1 0 1.036850 3.615276 0.360683 8 1 0 2.227543 1.503579 0.601995 9 1 0 0.042927 0.871380 2.601287 10 1 0 -1.664403 2.413413 0.596340 11 1 0 -0.774313 3.091150 2.018202 12 1 0 -0.077076 2.872764 -0.856332 13 1 0 1.447788 -0.528724 -0.508290 14 1 0 0.147118 0.410257 -1.347573 15 1 0 -1.399762 -0.037390 0.068084 16 1 0 -0.370636 -1.054952 1.155875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383712 0.000000 3 C 2.403415 1.380272 0.000000 4 C 3.208030 2.784444 2.128661 0.000000 5 C 2.782408 2.747255 2.784444 1.380272 0.000000 6 C 2.121076 2.782408 3.208030 2.403415 1.383712 7 H 1.073688 2.132099 3.371455 4.087863 3.382707 8 H 2.110957 1.077361 2.110729 3.301663 3.078908 9 H 3.298328 3.078908 3.301663 2.110729 1.077361 10 H 2.412475 3.246261 3.451157 2.688310 2.119836 11 H 2.545127 3.382707 4.087863 3.371455 2.132099 12 H 1.073896 2.119836 2.688310 3.451157 3.246261 13 H 3.374383 2.132871 1.073327 2.552914 3.387279 14 H 2.682319 2.118243 1.073069 2.390735 3.221403 15 H 3.426764 3.221403 2.390735 1.073069 2.118243 16 H 4.090560 3.387279 2.552914 1.073327 2.132871 6 7 8 9 10 6 C 0.000000 7 H 2.545127 0.000000 8 H 3.298328 2.436236 0.000000 9 H 2.110957 3.679288 3.028101 0.000000 10 H 1.073896 2.965936 3.996883 3.051664 0.000000 11 H 1.073688 2.510456 3.679288 2.436236 1.809220 12 H 2.412475 1.809220 3.051664 3.996883 2.200197 13 H 4.090560 4.254024 2.443564 3.688279 4.422908 14 H 3.426764 3.739239 3.053577 3.977058 3.327618 15 H 2.682319 4.400530 3.977058 3.053577 2.521016 16 H 3.374383 4.942103 3.688279 2.443564 3.743857 11 12 13 14 15 11 H 0.000000 12 H 2.965936 0.000000 13 H 4.942103 3.743857 0.000000 14 H 4.400530 2.521016 1.810476 0.000000 15 H 3.739239 3.327618 2.946551 2.144134 0.000000 16 H 4.254024 4.422908 2.520522 2.946551 1.810476 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 0.182311 1.201952 1.060538 2 6 0 -0.425110 -0.001241 1.373628 3 6 0 0.182311 -1.201460 1.064331 4 6 0 0.182311 -1.201460 -1.064331 5 6 0 -0.425110 -0.001241 -1.373628 6 6 0 0.182311 1.201952 -1.060538 7 1 0 -0.329643 2.125426 1.255228 8 1 0 -1.493279 0.000759 1.514050 9 1 0 -1.493279 0.000759 -1.514050 10 1 0 1.253689 1.263876 -1.100099 11 1 0 -0.329643 2.125426 -1.255228 12 1 0 1.253689 1.263876 1.100099 13 1 0 -0.321749 -2.128587 1.260261 14 1 0 1.253914 -1.256984 1.072067 15 1 0 1.253914 -1.256984 -1.072067 16 1 0 -0.321749 -2.128587 -1.260261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5470070 3.8169123 2.4160152 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 229.6679699301 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= 5.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000070 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") 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) = -231.602329844 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 -0.000361417 -0.000078253 0.002839188 2 6 -0.000548203 -0.000578171 -0.003406096 3 6 0.002946162 0.001194479 0.000987591 4 6 0.000460300 0.000475103 0.003262573 5 6 -0.003048241 -0.001301649 -0.001118140 6 6 0.002743180 0.000820177 -0.000002043 7 1 0.000523717 0.000141662 -0.000459462 8 1 0.000213640 0.000050284 -0.001891343 9 1 -0.001825721 -0.000539880 -0.000024985 10 1 -0.000834026 0.000100940 0.000450477 11 1 -0.000501848 -0.000155123 0.000479103 12 1 0.000432920 0.000467578 -0.000708992 13 1 0.000520431 0.000063231 -0.000095602 14 1 0.001529534 0.000260434 -0.002076126 15 1 -0.002118980 -0.000795398 0.001262879 16 1 -0.000131449 -0.000125414 0.000500978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003406096 RMS 0.001347175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005717190 RMS 0.000975194 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 --- -0.23133 0.00588 0.01416 0.01661 0.02002 Eigenvalues --- 0.02377 0.04093 0.04941 0.05234 0.06211 Eigenvalues --- 0.06247 0.06400 0.06475 0.06572 0.06910 Eigenvalues --- 0.07881 0.08178 0.08230 0.08265 0.08661 Eigenvalues --- 0.09646 0.09852 0.14858 0.14858 0.15836 Eigenvalues --- 0.16048 0.19133 0.31233 0.34426 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34445 Eigenvalues --- 0.34467 0.34597 0.38455 0.38821 0.40625 Eigenvalues --- 0.41539 0.508951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.58109 -0.56910 0.16804 0.16804 -0.16753 R1 D35 D17 D36 D20 1 -0.16753 0.14561 -0.14561 0.13938 -0.13938 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05339 -0.16753 -0.00330 -0.23133 2 R2 -0.58135 0.58109 0.00000 0.00588 3 R3 0.00414 0.00495 0.00000 0.01416 4 R4 0.00305 0.00475 -0.00183 0.01661 5 R5 -0.05323 0.16804 0.00000 0.02002 6 R6 0.00003 -0.02216 -0.00062 0.02377 7 R7 0.58279 -0.56910 0.00000 0.04093 8 R8 -0.00405 0.00596 0.00072 0.04941 9 R9 -0.00297 0.00230 0.00000 0.05234 10 R10 -0.05323 0.16804 -0.00145 0.06211 11 R11 -0.00297 0.00230 0.00000 0.06247 12 R12 -0.00405 0.00596 0.00000 0.06400 13 R13 0.05339 -0.16753 -0.00112 0.06475 14 R14 0.00003 -0.02216 0.00000 0.06572 15 R15 0.00305 0.00475 0.00231 0.06910 16 R16 0.00414 0.00495 0.00000 0.07881 17 A1 0.10926 -0.11324 0.00049 0.08178 18 A2 -0.04327 0.03495 -0.00105 0.08230 19 A3 -0.01492 0.02540 0.00000 0.08265 20 A4 0.04228 -0.01040 0.00000 0.08661 21 A5 0.00168 -0.01701 0.00170 0.09646 22 A6 -0.02104 0.01244 0.00047 0.09852 23 A7 0.00001 0.04438 0.00000 0.14858 24 A8 -0.00707 -0.02764 -0.00007 0.14858 25 A9 0.00720 -0.01226 0.00000 0.15836 26 A10 -0.11006 0.08305 -0.00106 0.16048 27 A11 0.04261 -0.02971 0.00000 0.19133 28 A12 0.01198 -0.01977 0.00286 0.31233 29 A13 -0.04127 0.03368 0.00070 0.34426 30 A14 -0.00081 0.00181 0.00000 0.34437 31 A15 0.01941 -0.00819 0.00000 0.34437 32 A16 -0.11006 0.08305 0.00027 0.34439 33 A17 -0.00081 0.00181 0.00000 0.34441 34 A18 -0.04127 0.03368 0.00000 0.34441 35 A19 0.01198 -0.01977 0.00050 0.34445 36 A20 0.04261 -0.02971 0.00029 0.34467 37 A21 0.01941 -0.00819 0.00000 0.34597 38 A22 0.00001 0.04438 0.00000 0.38455 39 A23 0.00720 -0.01226 0.00308 0.38821 40 A24 -0.00707 -0.02764 0.00000 0.40625 41 A25 0.10926 -0.11324 0.00160 0.41539 42 A26 0.00168 -0.01701 -0.00575 0.50895 43 A27 0.04228 -0.01040 0.000001000.00000 44 A28 -0.01492 0.02540 0.000001000.00000 45 A29 -0.04327 0.03495 0.000001000.00000 46 A30 -0.02104 0.01244 0.000001000.00000 47 D1 0.05772 -0.04333 0.000001000.00000 48 D2 0.05579 -0.05281 0.000001000.00000 49 D3 0.16653 -0.11917 0.000001000.00000 50 D4 0.16460 -0.12866 0.000001000.00000 51 D5 -0.00436 0.03584 0.000001000.00000 52 D6 -0.00629 0.02636 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00431 -0.00146 0.000001000.00000 55 D9 0.01141 -0.00908 0.000001000.00000 56 D10 -0.01141 0.00908 0.000001000.00000 57 D11 -0.01571 0.00762 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00431 0.00146 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01571 -0.00762 0.000001000.00000 62 D16 0.05606 -0.05856 0.000001000.00000 63 D17 0.16574 -0.14561 0.000001000.00000 64 D18 -0.00592 -0.01368 0.000001000.00000 65 D19 0.05492 -0.05232 0.000001000.00000 66 D20 0.16459 -0.13938 0.000001000.00000 67 D21 -0.00707 -0.00744 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00323 -0.00836 0.000001000.00000 70 D24 0.01244 -0.01309 0.000001000.00000 71 D25 -0.01244 0.01309 0.000001000.00000 72 D26 -0.01567 0.00473 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00323 0.00836 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01567 -0.00473 0.000001000.00000 77 D31 -0.05606 0.05856 0.000001000.00000 78 D32 -0.05492 0.05232 0.000001000.00000 79 D33 0.00592 0.01368 0.000001000.00000 80 D34 0.00707 0.00744 0.000001000.00000 81 D35 -0.16574 0.14561 0.000001000.00000 82 D36 -0.16459 0.13938 0.000001000.00000 83 D37 -0.05772 0.04333 0.000001000.00000 84 D38 0.00436 -0.03584 0.000001000.00000 85 D39 -0.16653 0.11917 0.000001000.00000 86 D40 -0.05579 0.05281 0.000001000.00000 87 D41 0.00629 -0.02636 0.000001000.00000 88 D42 -0.16460 0.12866 0.000001000.00000 RFO step: Lambda0=4.703874006D-05 Lambda=-5.31540688D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01044744 RMS(Int)= 0.00014975 Iteration 2 RMS(Cart)= 0.00012420 RMS(Int)= 0.00010053 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010053 ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61484 0.00049 0.00000 -0.00081 -0.00080 2.61403 R2 4.00825 0.00157 0.00000 0.00030 0.00032 4.00857 R3 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 R4 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R5 2.60834 -0.00151 0.00000 0.00418 0.00417 2.61251 R6 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R7 4.02259 0.00572 0.00000 -0.02024 -0.02026 4.00233 R8 2.02829 0.00022 0.00000 0.00105 0.00105 2.02934 R9 2.02781 0.00051 0.00000 0.00184 0.00184 2.02965 R10 2.60834 -0.00151 0.00000 0.00418 0.00417 2.61251 R11 2.02781 0.00051 0.00000 0.00184 0.00184 2.02965 R12 2.02829 0.00022 0.00000 0.00105 0.00105 2.02934 R13 2.61484 0.00049 0.00000 -0.00081 -0.00080 2.61403 R14 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R15 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R16 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 A1 1.79904 0.00038 0.00000 0.00542 0.00539 1.80443 A2 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08760 A3 2.07117 -0.00006 0.00000 -0.00093 -0.00099 2.07018 A4 1.75313 0.00070 0.00000 0.00488 0.00491 1.75804 A5 1.60764 -0.00007 0.00000 0.00759 0.00759 1.61523 A6 2.00361 -0.00007 0.00000 -0.00415 -0.00421 1.99940 A7 2.10857 0.00183 0.00000 0.00110 0.00107 2.10964 A8 2.05230 -0.00078 0.00000 -0.00013 -0.00012 2.05218 A9 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A10 1.79680 -0.00026 0.00000 0.00903 0.00900 1.80580 A11 2.09848 -0.00031 0.00000 -0.00774 -0.00797 2.09051 A12 2.07470 -0.00033 0.00000 -0.00594 -0.00632 2.06839 A13 1.75437 0.00101 0.00000 0.01058 0.01067 1.76504 A14 1.57801 0.00089 0.00000 0.02419 0.02422 1.60223 A15 2.00752 -0.00011 0.00000 -0.00686 -0.00728 2.00024 A16 1.79680 -0.00026 0.00000 0.00903 0.00900 1.80580 A17 1.57801 0.00089 0.00000 0.02419 0.02422 1.60223 A18 1.75437 0.00101 0.00000 0.01058 0.01067 1.76504 A19 2.07470 -0.00033 0.00000 -0.00594 -0.00632 2.06839 A20 2.09848 -0.00031 0.00000 -0.00774 -0.00797 2.09051 A21 2.00752 -0.00011 0.00000 -0.00686 -0.00728 2.00024 A22 2.10857 0.00183 0.00000 0.00110 0.00107 2.10964 A23 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A24 2.05230 -0.00078 0.00000 -0.00013 -0.00012 2.05218 A25 1.79904 0.00038 0.00000 0.00542 0.00539 1.80443 A26 1.60764 -0.00007 0.00000 0.00759 0.00759 1.61523 A27 1.75313 0.00070 0.00000 0.00488 0.00491 1.75804 A28 2.07117 -0.00006 0.00000 -0.00093 -0.00099 2.07018 A29 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08760 A30 2.00361 -0.00007 0.00000 -0.00415 -0.00421 1.99940 D1 1.15229 -0.00091 0.00000 -0.01618 -0.01619 1.13609 D2 -1.60040 -0.00049 0.00000 -0.01296 -0.01296 -1.61335 D3 3.07835 0.00006 0.00000 -0.00815 -0.00818 3.07017 D4 0.32567 0.00047 0.00000 -0.00492 -0.00494 0.32073 D5 -0.58946 -0.00103 0.00000 -0.02810 -0.02809 -0.61755 D6 2.94104 -0.00061 0.00000 -0.02488 -0.02485 2.91619 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09604 0.00002 0.00000 -0.00219 -0.00219 -2.09824 D9 2.16788 0.00002 0.00000 -0.00025 -0.00025 2.16763 D10 -2.16788 -0.00002 0.00000 0.00025 0.00025 -2.16763 D11 2.01926 0.00000 0.00000 -0.00194 -0.00194 2.01732 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09604 -0.00002 0.00000 0.00219 0.00219 2.09824 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01926 0.00000 0.00000 0.00194 0.00194 -2.01732 D16 -1.15112 0.00124 0.00000 0.01430 0.01433 -1.13679 D17 -3.08035 0.00031 0.00000 -0.00170 -0.00159 -3.08194 D18 0.55532 0.00204 0.00000 0.04639 0.04630 0.60161 D19 1.60058 0.00089 0.00000 0.01146 0.01148 1.61206 D20 -0.32865 -0.00004 0.00000 -0.00454 -0.00444 -0.33309 D21 -2.97616 0.00169 0.00000 0.04356 0.04345 -2.93272 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09107 -0.00014 0.00000 0.00162 0.00167 2.09275 D24 -2.17511 0.00003 0.00000 0.00070 0.00078 -2.17433 D25 2.17511 -0.00003 0.00000 -0.00070 -0.00078 2.17433 D26 -2.01701 -0.00017 0.00000 0.00092 0.00089 -2.01611 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09107 0.00014 0.00000 -0.00162 -0.00167 -2.09275 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01701 0.00017 0.00000 -0.00092 -0.00089 2.01611 D31 1.15112 -0.00124 0.00000 -0.01430 -0.01433 1.13679 D32 -1.60058 -0.00089 0.00000 -0.01146 -0.01148 -1.61206 D33 -0.55532 -0.00204 0.00000 -0.04639 -0.04630 -0.60161 D34 2.97616 -0.00169 0.00000 -0.04356 -0.04345 2.93272 D35 3.08035 -0.00031 0.00000 0.00170 0.00159 3.08194 D36 0.32865 0.00004 0.00000 0.00454 0.00444 0.33309 D37 -1.15229 0.00091 0.00000 0.01618 0.01619 -1.13609 D38 0.58946 0.00103 0.00000 0.02810 0.02809 0.61755 D39 -3.07835 -0.00006 0.00000 0.00815 0.00818 -3.07017 D40 1.60040 0.00049 0.00000 0.01296 0.01296 1.61335 D41 -2.94104 0.00061 0.00000 0.02488 0.02485 -2.91619 D42 -0.32567 -0.00047 0.00000 0.00492 0.00494 -0.32073 Item Value Threshold Converged? Maximum Force 0.005717 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.038712 0.001800 NO RMS Displacement 0.010470 0.001200 NO Predicted change in Energy=-2.448940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635539 2.717334 -0.067019 2 6 0 1.396054 1.562032 -0.086381 3 6 0 0.867599 0.372568 -0.552389 4 6 0 -0.660385 -0.069610 0.845973 5 6 0 -0.596406 0.985441 1.737055 6 6 0 -0.894827 2.274467 1.333524 7 1 0 1.043833 3.614407 0.359943 8 1 0 2.238490 1.508320 0.582462 9 1 0 0.022441 0.867024 2.610520 10 1 0 -1.670481 2.418732 0.603887 11 1 0 -0.775042 3.088049 2.024520 12 1 0 -0.071240 2.881532 -0.859689 13 1 0 1.454910 -0.525409 -0.508535 14 1 0 0.163123 0.407054 -1.362387 15 1 0 -1.413566 -0.049219 0.080549 16 1 0 -0.372160 -1.054138 1.163542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383286 0.000000 3 C 2.405694 1.382481 0.000000 4 C 3.206249 2.785764 2.117940 0.000000 5 C 2.787800 2.761752 2.785764 1.382481 0.000000 6 C 2.121243 2.787800 3.206249 2.405694 1.383286 7 H 1.074123 2.129673 3.372377 4.088101 3.390913 8 H 2.110212 1.077003 2.111199 3.311008 3.105338 9 H 3.311911 3.105338 3.311008 2.111199 1.077003 10 H 2.420125 3.257920 3.459134 2.696432 2.119442 11 H 2.549844 3.390913 4.088101 3.372377 2.129673 12 H 1.074626 2.119442 2.696432 3.459134 3.257920 13 H 3.373675 2.130513 1.073881 2.552825 3.396062 14 H 2.690456 2.117141 1.074044 2.404626 3.243140 15 H 3.445929 3.243140 2.404626 1.074044 2.117141 16 H 4.093134 3.396062 2.552825 1.073881 2.130513 6 7 8 9 10 6 C 0.000000 7 H 2.549844 0.000000 8 H 3.311911 2.431527 0.000000 9 H 2.110212 3.695464 3.071669 0.000000 10 H 1.074626 2.976012 4.013647 3.049649 0.000000 11 H 1.074123 2.521146 3.695464 2.431527 1.807760 12 H 2.420125 1.807760 3.049649 4.013647 2.216711 13 H 4.093134 4.249860 2.437278 3.703963 4.435483 14 H 3.445929 3.745556 3.049979 4.001919 3.357854 15 H 2.690456 4.420298 4.001919 3.049979 2.535877 16 H 3.373675 4.944303 3.703963 2.437278 3.749624 11 12 13 14 15 11 H 0.000000 12 H 2.976012 0.000000 13 H 4.944303 3.749624 0.000000 14 H 4.420298 2.535877 1.807557 0.000000 15 H 3.745556 3.357854 2.966804 2.185451 0.000000 16 H 4.249860 4.435483 2.532505 2.966804 1.807557 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 1.202820 1.060622 2 6 0 -0.421150 -0.000710 1.380876 3 6 0 0.180874 -1.202873 1.058970 4 6 0 0.180874 -1.202873 -1.058970 5 6 0 -0.421150 -0.000710 -1.380876 6 6 0 0.180874 1.202820 -1.060622 7 1 0 -0.334458 2.123795 1.260573 8 1 0 -1.486946 0.000513 1.535835 9 1 0 -1.486946 0.000513 -1.535835 10 1 0 1.252267 1.271076 -1.108356 11 1 0 -0.334458 2.123795 -1.260573 12 1 0 1.252267 1.271076 1.108356 13 1 0 -0.327052 -2.126055 1.266252 14 1 0 1.252603 -1.264753 1.092725 15 1 0 1.252603 -1.264753 -1.092725 16 1 0 -0.327052 -2.126055 -1.266252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458414 3.8058459 2.4079466 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 229.4532243078 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000047 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") 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) = -231.602613428 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.002010412 0.000311052 0.000090081 2 6 -0.001438836 0.000525333 -0.001185192 3 6 0.002227893 0.000279817 -0.000452819 4 6 -0.000606963 -0.000540553 0.002141553 5 6 -0.001228392 0.000586233 -0.001377784 6 6 -0.000090259 -0.000296855 0.002012549 7 1 0.000173353 -0.000009710 -0.000161322 8 1 -0.000063820 -0.000019252 -0.000963757 9 1 -0.000909725 -0.000264045 -0.000189612 10 1 0.000535467 0.000158780 -0.000454694 11 1 -0.000157864 -0.000105559 0.000141797 12 1 -0.000502944 -0.000141722 0.000495627 13 1 0.000097620 -0.000075648 0.000285157 14 1 0.000064701 -0.000126616 -0.000458274 15 1 -0.000401091 -0.000261410 -0.000031996 16 1 0.000290448 -0.000019846 0.000108687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227893 RMS 0.000790024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002212102 RMS 0.000537985 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 --- -0.23074 0.00587 0.01400 0.01432 0.02002 Eigenvalues --- 0.02404 0.04141 0.04849 0.05296 0.06145 Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07146 Eigenvalues --- 0.07875 0.08176 0.08253 0.08301 0.08633 Eigenvalues --- 0.09733 0.09948 0.14846 0.14848 0.15940 Eigenvalues --- 0.16077 0.19188 0.31017 0.34419 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34468 0.34597 0.38466 0.38630 0.40650 Eigenvalues --- 0.41533 0.504491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.58554 -0.56515 -0.16789 -0.16789 0.16768 R5 D35 D17 D36 D20 1 0.16768 0.14400 -0.14400 0.13772 -0.13772 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 -0.16789 -0.00037 -0.23074 2 R2 -0.58339 0.58554 0.00000 0.00587 3 R3 0.00404 0.00489 0.00000 0.01400 4 R4 0.00296 0.00463 0.00082 0.01432 5 R5 -0.05329 0.16768 0.00000 0.02002 6 R6 -0.00004 -0.02263 0.00013 0.02404 7 R7 0.58161 -0.56515 0.00000 0.04141 8 R8 -0.00415 0.00605 0.00076 0.04849 9 R9 -0.00306 0.00257 0.00000 0.05296 10 R10 -0.05329 0.16768 -0.00013 0.06145 11 R11 -0.00306 0.00257 0.00000 0.06224 12 R12 -0.00415 0.00605 0.00000 0.06452 13 R13 0.05310 -0.16789 -0.00032 0.06504 14 R14 -0.00004 -0.02263 0.00000 0.06627 15 R15 0.00296 0.00463 0.00035 0.07146 16 R16 0.00404 0.00489 0.00000 0.07875 17 A1 0.11029 -0.11404 -0.00014 0.08176 18 A2 -0.04445 0.03630 0.00000 0.08253 19 A3 -0.01607 0.02701 -0.00058 0.08301 20 A4 0.04266 -0.01094 0.00000 0.08633 21 A5 0.00054 -0.01877 0.00007 0.09733 22 A6 -0.02181 0.01380 -0.00032 0.09948 23 A7 -0.00018 0.04595 -0.00004 0.14846 24 A8 -0.00693 -0.02841 0.00000 0.14848 25 A9 0.00692 -0.01291 0.00000 0.15940 26 A10 -0.10915 0.08164 -0.00021 0.16077 27 A11 0.04498 -0.03088 0.00000 0.19188 28 A12 0.01520 -0.02122 0.00226 0.31017 29 A13 -0.04238 0.03382 0.00044 0.34419 30 A14 -0.00186 -0.00023 0.00000 0.34437 31 A15 0.02147 -0.00934 0.00000 0.34437 32 A16 -0.10915 0.08164 -0.00014 0.34438 33 A17 -0.00186 -0.00023 0.00000 0.34441 34 A18 -0.04238 0.03382 0.00000 0.34441 35 A19 0.01520 -0.02122 -0.00001 0.34445 36 A20 0.04498 -0.03088 -0.00013 0.34468 37 A21 0.02147 -0.00934 0.00000 0.34597 38 A22 -0.00018 0.04595 0.00000 0.38466 39 A23 0.00692 -0.01291 -0.00228 0.38630 40 A24 -0.00693 -0.02841 0.00000 0.40650 41 A25 0.11029 -0.11404 0.00001 0.41533 42 A26 0.00054 -0.01877 -0.00358 0.50449 43 A27 0.04266 -0.01094 0.000001000.00000 44 A28 -0.01607 0.02701 0.000001000.00000 45 A29 -0.04445 0.03630 0.000001000.00000 46 A30 -0.02181 0.01380 0.000001000.00000 47 D1 0.05538 -0.04187 0.000001000.00000 48 D2 0.05443 -0.05147 0.000001000.00000 49 D3 0.16451 -0.11803 0.000001000.00000 50 D4 0.16355 -0.12764 0.000001000.00000 51 D5 -0.00580 0.03948 0.000001000.00000 52 D6 -0.00675 0.02988 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00433 -0.00090 0.000001000.00000 55 D9 0.01198 -0.00920 0.000001000.00000 56 D10 -0.01198 0.00920 0.000001000.00000 57 D11 -0.01631 0.00830 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00433 0.00090 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01631 -0.00830 0.000001000.00000 62 D16 0.05754 -0.05879 0.000001000.00000 63 D17 0.16616 -0.14400 0.000001000.00000 64 D18 -0.00413 -0.01788 0.000001000.00000 65 D19 0.05549 -0.05250 0.000001000.00000 66 D20 0.16410 -0.13772 0.000001000.00000 67 D21 -0.00619 -0.01160 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00369 -0.00799 0.000001000.00000 70 D24 0.01247 -0.01328 0.000001000.00000 71 D25 -0.01247 0.01328 0.000001000.00000 72 D26 -0.01616 0.00529 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00369 0.00799 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01616 -0.00529 0.000001000.00000 77 D31 -0.05754 0.05879 0.000001000.00000 78 D32 -0.05549 0.05250 0.000001000.00000 79 D33 0.00413 0.01788 0.000001000.00000 80 D34 0.00619 0.01160 0.000001000.00000 81 D35 -0.16616 0.14400 0.000001000.00000 82 D36 -0.16410 0.13772 0.000001000.00000 83 D37 -0.05538 0.04187 0.000001000.00000 84 D38 0.00580 -0.03948 0.000001000.00000 85 D39 -0.16451 0.11803 0.000001000.00000 86 D40 -0.05443 0.05147 0.000001000.00000 87 D41 0.00675 -0.02988 0.000001000.00000 88 D42 -0.16355 0.12764 0.000001000.00000 RFO step: Lambda0=5.864956241D-07 Lambda=-1.23749204D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00749080 RMS(Int)= 0.00003908 Iteration 2 RMS(Cart)= 0.00004372 RMS(Int)= 0.00001287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001287 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61403 -0.00047 0.00000 -0.00053 -0.00053 2.61350 R2 4.00857 0.00135 0.00000 -0.00466 -0.00465 4.00392 R3 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 R4 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R5 2.61251 -0.00025 0.00000 0.00221 0.00221 2.61472 R6 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03462 R7 4.00233 0.00221 0.00000 -0.01213 -0.01213 3.99020 R8 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R9 2.02965 0.00030 0.00000 0.00138 0.00138 2.03103 R10 2.61251 -0.00025 0.00000 0.00221 0.00221 2.61472 R11 2.02965 0.00030 0.00000 0.00138 0.00138 2.03103 R12 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R13 2.61403 -0.00047 0.00000 -0.00053 -0.00053 2.61350 R14 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03462 R15 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R16 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 A1 1.80443 0.00006 0.00000 0.00333 0.00329 1.80773 A2 2.08760 -0.00014 0.00000 -0.00021 -0.00022 2.08738 A3 2.07018 0.00021 0.00000 0.00109 0.00109 2.07127 A4 1.75804 0.00052 0.00000 0.00396 0.00397 1.76201 A5 1.61523 -0.00086 0.00000 -0.00901 -0.00899 1.60624 A6 1.99940 0.00006 0.00000 -0.00024 -0.00023 1.99916 A7 2.10964 0.00165 0.00000 0.00511 0.00509 2.11473 A8 2.05218 -0.00074 0.00000 -0.00114 -0.00114 2.05104 A9 2.05491 -0.00091 0.00000 -0.00354 -0.00353 2.05138 A10 1.80580 -0.00013 0.00000 0.00455 0.00451 1.81031 A11 2.09051 -0.00014 0.00000 -0.00416 -0.00417 2.08634 A12 2.06839 0.00012 0.00000 0.00108 0.00105 2.06943 A13 1.76504 0.00045 0.00000 0.00115 0.00118 1.76621 A14 1.60223 -0.00027 0.00000 0.00524 0.00524 1.60747 A15 2.00024 0.00000 0.00000 -0.00249 -0.00251 1.99774 A16 1.80580 -0.00013 0.00000 0.00455 0.00451 1.81031 A17 1.60223 -0.00027 0.00000 0.00524 0.00524 1.60747 A18 1.76504 0.00045 0.00000 0.00115 0.00118 1.76621 A19 2.06839 0.00012 0.00000 0.00108 0.00105 2.06943 A20 2.09051 -0.00014 0.00000 -0.00416 -0.00417 2.08634 A21 2.00024 0.00000 0.00000 -0.00249 -0.00251 1.99774 A22 2.10964 0.00165 0.00000 0.00511 0.00509 2.11473 A23 2.05491 -0.00091 0.00000 -0.00354 -0.00353 2.05138 A24 2.05218 -0.00074 0.00000 -0.00114 -0.00114 2.05104 A25 1.80443 0.00006 0.00000 0.00333 0.00329 1.80773 A26 1.61523 -0.00086 0.00000 -0.00901 -0.00899 1.60624 A27 1.75804 0.00052 0.00000 0.00396 0.00397 1.76201 A28 2.07018 0.00021 0.00000 0.00109 0.00109 2.07127 A29 2.08760 -0.00014 0.00000 -0.00021 -0.00022 2.08738 A30 1.99940 0.00006 0.00000 -0.00024 -0.00023 1.99916 D1 1.13609 -0.00077 0.00000 -0.01117 -0.01117 1.12492 D2 -1.61335 -0.00057 0.00000 -0.01153 -0.01153 -1.62488 D3 3.07017 -0.00014 0.00000 -0.00402 -0.00403 3.06614 D4 0.32073 0.00006 0.00000 -0.00438 -0.00438 0.31634 D5 -0.61755 0.00014 0.00000 -0.00282 -0.00282 -0.62037 D6 2.91619 0.00034 0.00000 -0.00318 -0.00317 2.91302 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09824 0.00003 0.00000 0.00095 0.00095 -2.09729 D9 2.16763 0.00009 0.00000 0.00272 0.00273 2.17036 D10 -2.16763 -0.00009 0.00000 -0.00272 -0.00273 -2.17036 D11 2.01732 -0.00006 0.00000 -0.00178 -0.00178 2.01554 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09824 -0.00003 0.00000 -0.00095 -0.00095 2.09729 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01732 0.00006 0.00000 0.00178 0.00178 -2.01554 D16 -1.13679 0.00087 0.00000 0.01055 0.01056 -1.12623 D17 -3.08194 0.00047 0.00000 0.00790 0.00792 -3.07402 D18 0.60161 0.00051 0.00000 0.01982 0.01982 0.62143 D19 1.61206 0.00071 0.00000 0.01143 0.01143 1.62349 D20 -0.33309 0.00031 0.00000 0.00878 0.00879 -0.32430 D21 -2.93272 0.00035 0.00000 0.02070 0.02069 -2.91203 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09275 0.00002 0.00000 0.00346 0.00347 2.09621 D24 -2.17433 0.00001 0.00000 0.00227 0.00228 -2.17205 D25 2.17433 -0.00001 0.00000 -0.00227 -0.00228 2.17205 D26 -2.01611 0.00001 0.00000 0.00119 0.00119 -2.01492 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09275 -0.00002 0.00000 -0.00346 -0.00347 -2.09621 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01611 -0.00001 0.00000 -0.00119 -0.00119 2.01492 D31 1.13679 -0.00087 0.00000 -0.01055 -0.01056 1.12623 D32 -1.61206 -0.00071 0.00000 -0.01143 -0.01143 -1.62349 D33 -0.60161 -0.00051 0.00000 -0.01982 -0.01982 -0.62143 D34 2.93272 -0.00035 0.00000 -0.02070 -0.02069 2.91203 D35 3.08194 -0.00047 0.00000 -0.00790 -0.00792 3.07402 D36 0.33309 -0.00031 0.00000 -0.00878 -0.00879 0.32430 D37 -1.13609 0.00077 0.00000 0.01117 0.01117 -1.12492 D38 0.61755 -0.00014 0.00000 0.00282 0.00282 0.62037 D39 -3.07017 0.00014 0.00000 0.00402 0.00403 -3.06614 D40 1.61335 0.00057 0.00000 0.01153 0.01153 1.62488 D41 -2.91619 -0.00034 0.00000 0.00318 0.00317 -2.91302 D42 -0.32073 -0.00006 0.00000 0.00438 0.00438 -0.31634 Item Value Threshold Converged? Maximum Force 0.002212 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.029996 0.001800 NO RMS Displacement 0.007496 0.001200 NO Predicted change in Energy=-6.195273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635652 2.719496 -0.064348 2 6 0 1.394604 1.563676 -0.092190 3 6 0 0.865280 0.370355 -0.550762 4 6 0 -0.658072 -0.070483 0.843363 5 6 0 -0.602376 0.985776 1.735383 6 6 0 -0.892938 2.277142 1.334569 7 1 0 1.048653 3.615299 0.360990 8 1 0 2.244412 1.510621 0.566782 9 1 0 0.006568 0.863019 2.614786 10 1 0 -1.662141 2.428156 0.599487 11 1 0 -0.774511 3.087699 2.029492 12 1 0 -0.078611 2.886409 -0.849709 13 1 0 1.457305 -0.524747 -0.502833 14 1 0 0.165646 0.398071 -1.366166 15 1 0 -1.414563 -0.059220 0.079992 16 1 0 -0.367025 -1.052684 1.166737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383006 0.000000 3 C 2.409936 1.383650 0.000000 4 C 3.206500 2.785537 2.111521 0.000000 5 C 2.788822 2.768018 2.785537 1.383650 0.000000 6 C 2.118781 2.788822 3.206500 2.409936 1.383006 7 H 1.074218 2.129369 3.375585 4.090303 3.395474 8 H 2.108983 1.076676 2.109766 3.316745 3.121745 9 H 3.319641 3.121745 3.316745 2.109766 1.076676 10 H 2.409441 3.251067 3.456223 2.703854 2.119864 11 H 2.551136 3.395474 4.090303 3.375585 2.129369 12 H 1.074627 2.119864 2.703854 3.456223 3.251067 13 H 3.375277 2.129335 1.074243 2.548218 3.396111 14 H 2.702711 2.119430 1.074774 2.404178 3.248824 15 H 3.456223 3.248824 2.404178 1.074774 2.119430 16 H 4.092709 3.396111 2.548218 1.074243 2.129335 6 7 8 9 10 6 C 0.000000 7 H 2.551136 0.000000 8 H 3.319641 2.429374 0.000000 9 H 2.108983 3.706830 3.101880 0.000000 10 H 1.074627 2.968938 4.012991 3.048881 0.000000 11 H 1.074218 2.527091 3.706830 2.429374 1.807705 12 H 2.409441 1.807705 3.048881 4.012991 2.194934 13 H 4.092709 4.248901 2.430295 3.708110 4.434601 14 H 3.456223 3.756770 3.048823 4.011167 3.365389 15 H 2.702711 4.432661 4.011167 3.048823 2.553079 16 H 3.375277 4.944030 3.708110 2.430295 3.757039 11 12 13 14 15 11 H 0.000000 12 H 2.968938 0.000000 13 H 4.944030 3.757039 0.000000 14 H 4.432661 2.553079 1.807019 0.000000 15 H 3.756770 3.365389 2.967157 2.190330 0.000000 16 H 4.248901 4.434601 2.528707 2.967157 1.807019 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 -0.373408 1.159577 1.059391 2 6 0 -0.373408 -0.184792 1.384009 3 6 0 0.694799 -1.000680 1.055761 4 6 0 0.694799 -1.000680 -1.055761 5 6 0 -0.373408 -0.184792 -1.384009 6 6 0 -0.373408 1.159577 -1.059391 7 1 0 -1.244100 1.754691 1.263545 8 1 0 -1.326895 -0.656202 1.550940 9 1 0 -1.326895 -0.656202 -1.550940 10 1 0 0.555106 1.699241 -1.097467 11 1 0 -1.244100 1.754691 -1.263545 12 1 0 0.555106 1.699241 1.097467 13 1 0 0.641064 -2.053106 1.264353 14 1 0 1.686924 -0.589251 1.095165 15 1 0 1.686924 -0.589251 -1.095165 16 1 0 0.641064 -2.053106 -1.264353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390462 3.8091362 2.4037161 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 229.3883739302 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973815 0.000000 0.000000 -0.227344 Ang= -26.28 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) = -231.602691823 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.002720370 -0.000237232 -0.001303201 2 6 -0.001238415 0.001102696 -0.000437610 3 6 0.001209812 0.000028535 -0.000785413 4 6 -0.000806403 -0.000554931 0.001059763 5 6 -0.000698335 0.001258988 -0.000931874 6 6 -0.001281514 -0.001395325 0.002359198 7 1 0.000125451 -0.000107952 -0.000100473 8 1 -0.000063402 0.000047301 -0.000395177 9 1 -0.000388123 -0.000046669 -0.000098003 10 1 0.000368283 0.000018214 -0.000185225 11 1 -0.000068337 -0.000164031 0.000076876 12 1 -0.000197035 -0.000145381 0.000332136 13 1 0.000049441 0.000089951 0.000084736 14 1 0.000049956 -0.000009256 0.000174152 15 1 0.000166650 0.000024514 0.000067358 16 1 0.000051602 0.000090577 0.000082758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720370 RMS 0.000779911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002302909 RMS 0.000409945 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 --- -0.23347 0.00587 0.01392 0.01649 0.02000 Eigenvalues --- 0.02660 0.04134 0.04504 0.05295 0.06098 Eigenvalues --- 0.06223 0.06448 0.06603 0.06646 0.07200 Eigenvalues --- 0.07866 0.08198 0.08272 0.08325 0.08654 Eigenvalues --- 0.09778 0.09973 0.14863 0.14865 0.15994 Eigenvalues --- 0.16142 0.19254 0.30451 0.34422 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34469 0.34597 0.38240 0.38469 0.40675 Eigenvalues --- 0.41593 0.493841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.58178 -0.57383 -0.17041 -0.17041 0.16917 R5 D35 D17 D4 D42 1 0.16917 0.13410 -0.13410 -0.13065 0.13065 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05300 -0.17041 0.00114 -0.23347 2 R2 -0.58400 0.58178 0.00000 0.00587 3 R3 0.00403 0.00480 0.00000 0.01392 4 R4 0.00295 0.00424 0.00054 0.01649 5 R5 -0.05322 0.16917 0.00000 0.02000 6 R6 -0.00005 -0.02289 0.00007 0.02660 7 R7 0.58179 -0.57383 0.00000 0.04134 8 R8 -0.00416 0.00641 0.00061 0.04504 9 R9 -0.00307 0.00301 0.00000 0.05295 10 R10 -0.05322 0.16917 -0.00020 0.06098 11 R11 -0.00307 0.00301 0.00000 0.06223 12 R12 -0.00416 0.00641 0.00000 0.06448 13 R13 0.05300 -0.17041 0.00023 0.06603 14 R14 -0.00005 -0.02289 0.00000 0.06646 15 R15 0.00295 0.00424 -0.00005 0.07200 16 R16 0.00403 0.00480 0.00000 0.07866 17 A1 0.11048 -0.10883 0.00007 0.08198 18 A2 -0.04494 0.03525 0.00000 0.08272 19 A3 -0.01558 0.02715 0.00024 0.08325 20 A4 0.04286 -0.00549 0.00000 0.08654 21 A5 0.00005 -0.02649 0.00051 0.09778 22 A6 -0.02158 0.01274 -0.00007 0.09973 23 A7 -0.00015 0.04969 0.00006 0.14863 24 A8 -0.00676 -0.02926 0.00000 0.14865 25 A9 0.00668 -0.01569 0.00000 0.15994 26 A10 -0.10912 0.08708 -0.00092 0.16142 27 A11 0.04553 -0.03572 0.00000 0.19254 28 A12 0.01607 -0.02143 0.00141 0.30451 29 A13 -0.04307 0.03625 -0.00013 0.34422 30 A14 -0.00145 0.00507 0.00000 0.34437 31 A15 0.02191 -0.01249 0.00000 0.34437 32 A16 -0.10912 0.08708 -0.00007 0.34439 33 A17 -0.00145 0.00507 0.00000 0.34441 34 A18 -0.04307 0.03625 0.00000 0.34441 35 A19 0.01607 -0.02143 -0.00016 0.34448 36 A20 0.04553 -0.03572 -0.00020 0.34469 37 A21 0.02191 -0.01249 0.00000 0.34597 38 A22 -0.00015 0.04969 -0.00104 0.38240 39 A23 0.00668 -0.01569 0.00000 0.38469 40 A24 -0.00676 -0.02926 0.00000 0.40675 41 A25 0.11048 -0.10883 -0.00091 0.41593 42 A26 0.00005 -0.02649 -0.00275 0.49384 43 A27 0.04286 -0.00549 0.000001000.00000 44 A28 -0.01558 0.02715 0.000001000.00000 45 A29 -0.04494 0.03525 0.000001000.00000 46 A30 -0.02158 0.01274 0.000001000.00000 47 D1 0.05453 -0.05487 0.000001000.00000 48 D2 0.05373 -0.06419 0.000001000.00000 49 D3 0.16405 -0.12133 0.000001000.00000 50 D4 0.16326 -0.13065 0.000001000.00000 51 D5 -0.00626 0.03245 0.000001000.00000 52 D6 -0.00706 0.02313 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00377 -0.00068 0.000001000.00000 55 D9 0.01274 -0.00691 0.000001000.00000 56 D10 -0.01274 0.00691 0.000001000.00000 57 D11 -0.01652 0.00623 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00377 0.00068 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01652 -0.00623 0.000001000.00000 62 D16 0.05722 -0.04475 0.000001000.00000 63 D17 0.16586 -0.13410 0.000001000.00000 64 D18 -0.00408 0.00585 0.000001000.00000 65 D19 0.05512 -0.03835 0.000001000.00000 66 D20 0.16376 -0.12770 0.000001000.00000 67 D21 -0.00618 0.01225 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00371 -0.00485 0.000001000.00000 70 D24 0.01267 -0.01161 0.000001000.00000 71 D25 -0.01267 0.01161 0.000001000.00000 72 D26 -0.01638 0.00676 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00371 0.00485 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01638 -0.00676 0.000001000.00000 77 D31 -0.05722 0.04475 0.000001000.00000 78 D32 -0.05512 0.03835 0.000001000.00000 79 D33 0.00408 -0.00585 0.000001000.00000 80 D34 0.00618 -0.01225 0.000001000.00000 81 D35 -0.16586 0.13410 0.000001000.00000 82 D36 -0.16376 0.12770 0.000001000.00000 83 D37 -0.05453 0.05487 0.000001000.00000 84 D38 0.00626 -0.03245 0.000001000.00000 85 D39 -0.16405 0.12133 0.000001000.00000 86 D40 -0.05373 0.06419 0.000001000.00000 87 D41 0.00706 -0.02313 0.000001000.00000 88 D42 -0.16326 0.13065 0.000001000.00000 RFO step: Lambda0=5.564449400D-06 Lambda=-6.32377000D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00445436 RMS(Int)= 0.00000978 Iteration 2 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00134 0.00000 -0.00185 -0.00185 2.61165 R2 4.00392 0.00230 0.00000 0.00831 0.00831 4.01223 R3 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R4 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R5 2.61472 -0.00009 0.00000 -0.00015 -0.00015 2.61457 R6 2.03462 -0.00029 0.00000 0.00081 0.00081 2.03544 R7 3.99020 0.00138 0.00000 0.00964 0.00964 3.99983 R8 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R9 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R10 2.61472 -0.00009 0.00000 -0.00015 -0.00015 2.61457 R11 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R12 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R13 2.61350 -0.00134 0.00000 -0.00185 -0.00185 2.61165 R14 2.03462 -0.00029 0.00000 0.00081 0.00081 2.03544 R15 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R16 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 A1 1.80773 -0.00003 0.00000 0.00143 0.00143 1.80916 A2 2.08738 -0.00010 0.00000 -0.00040 -0.00040 2.08698 A3 2.07127 0.00010 0.00000 0.00023 0.00023 2.07150 A4 1.76201 0.00034 0.00000 0.00275 0.00275 1.76475 A5 1.60624 -0.00045 0.00000 -0.00410 -0.00410 1.60213 A6 1.99916 0.00007 0.00000 0.00001 0.00002 1.99918 A7 2.11473 0.00069 0.00000 -0.00012 -0.00013 2.11461 A8 2.05104 -0.00034 0.00000 0.00144 0.00144 2.05248 A9 2.05138 -0.00034 0.00000 0.00013 0.00012 2.05150 A10 1.81031 0.00004 0.00000 0.00102 0.00102 1.81133 A11 2.08634 -0.00009 0.00000 -0.00229 -0.00230 2.08404 A12 2.06943 0.00004 0.00000 0.00229 0.00228 2.07172 A13 1.76621 0.00021 0.00000 -0.00379 -0.00380 1.76242 A14 1.60747 -0.00027 0.00000 0.00321 0.00320 1.61067 A15 1.99774 0.00006 0.00000 -0.00004 -0.00003 1.99770 A16 1.81031 0.00004 0.00000 0.00102 0.00102 1.81133 A17 1.60747 -0.00027 0.00000 0.00321 0.00320 1.61067 A18 1.76621 0.00021 0.00000 -0.00379 -0.00380 1.76242 A19 2.06943 0.00004 0.00000 0.00229 0.00228 2.07172 A20 2.08634 -0.00009 0.00000 -0.00229 -0.00230 2.08404 A21 1.99774 0.00006 0.00000 -0.00004 -0.00003 1.99770 A22 2.11473 0.00069 0.00000 -0.00012 -0.00013 2.11461 A23 2.05138 -0.00034 0.00000 0.00013 0.00012 2.05150 A24 2.05104 -0.00034 0.00000 0.00144 0.00144 2.05248 A25 1.80773 -0.00003 0.00000 0.00143 0.00143 1.80916 A26 1.60624 -0.00045 0.00000 -0.00410 -0.00410 1.60213 A27 1.76201 0.00034 0.00000 0.00275 0.00275 1.76475 A28 2.07127 0.00010 0.00000 0.00023 0.00023 2.07150 A29 2.08738 -0.00010 0.00000 -0.00040 -0.00040 2.08698 A30 1.99916 0.00007 0.00000 0.00001 0.00002 1.99918 D1 1.12492 -0.00042 0.00000 -0.00238 -0.00237 1.12254 D2 -1.62488 -0.00035 0.00000 -0.00650 -0.00650 -1.63138 D3 3.06614 -0.00006 0.00000 0.00187 0.00187 3.06801 D4 0.31634 0.00000 0.00000 -0.00226 -0.00227 0.31408 D5 -0.62037 0.00010 0.00000 0.00157 0.00157 -0.61880 D6 2.91302 0.00016 0.00000 -0.00256 -0.00256 2.91046 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09729 0.00003 0.00000 0.00073 0.00073 -2.09656 D9 2.17036 0.00002 0.00000 0.00130 0.00131 2.17167 D10 -2.17036 -0.00002 0.00000 -0.00130 -0.00131 -2.17167 D11 2.01554 0.00001 0.00000 -0.00057 -0.00058 2.01496 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09729 -0.00003 0.00000 -0.00073 -0.00073 2.09656 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01554 -0.00001 0.00000 0.00057 0.00058 -2.01496 D16 -1.12623 0.00039 0.00000 0.00259 0.00259 -1.12365 D17 -3.07402 0.00014 0.00000 0.00772 0.00772 -3.06630 D18 0.62143 0.00010 0.00000 0.00780 0.00781 0.62924 D19 1.62349 0.00032 0.00000 0.00700 0.00700 1.63049 D20 -0.32430 0.00007 0.00000 0.01214 0.01213 -0.31216 D21 -2.91203 0.00004 0.00000 0.01222 0.01222 -2.89981 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09621 -0.00003 0.00000 0.00355 0.00356 2.09977 D24 -2.17205 -0.00001 0.00000 0.00376 0.00376 -2.16829 D25 2.17205 0.00001 0.00000 -0.00376 -0.00376 2.16829 D26 -2.01492 -0.00002 0.00000 -0.00021 -0.00020 -2.01512 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09621 0.00003 0.00000 -0.00355 -0.00356 -2.09977 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01492 0.00002 0.00000 0.00021 0.00020 2.01512 D31 1.12623 -0.00039 0.00000 -0.00259 -0.00259 1.12365 D32 -1.62349 -0.00032 0.00000 -0.00700 -0.00700 -1.63049 D33 -0.62143 -0.00010 0.00000 -0.00780 -0.00781 -0.62924 D34 2.91203 -0.00004 0.00000 -0.01222 -0.01222 2.89981 D35 3.07402 -0.00014 0.00000 -0.00772 -0.00772 3.06630 D36 0.32430 -0.00007 0.00000 -0.01214 -0.01213 0.31216 D37 -1.12492 0.00042 0.00000 0.00238 0.00237 -1.12254 D38 0.62037 -0.00010 0.00000 -0.00157 -0.00157 0.61880 D39 -3.06614 0.00006 0.00000 -0.00187 -0.00187 -3.06801 D40 1.62488 0.00035 0.00000 0.00650 0.00650 1.63138 D41 -2.91302 -0.00016 0.00000 0.00256 0.00256 -2.91046 D42 -0.31634 0.00000 0.00000 0.00226 0.00227 -0.31408 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.017193 0.001800 NO RMS Displacement 0.004454 0.001200 NO Predicted change in Energy=-2.887812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637917 2.719857 -0.065090 2 6 0 1.396547 1.565065 -0.095529 3 6 0 0.866139 0.371961 -0.553177 4 6 0 -0.660892 -0.069941 0.844315 5 6 0 -0.606055 0.985538 1.737189 6 6 0 -0.893847 2.276585 1.336732 7 1 0 1.052777 3.615650 0.357950 8 1 0 2.251112 1.512058 0.557974 9 1 0 -0.002530 0.859883 2.620437 10 1 0 -1.659797 2.429084 0.598985 11 1 0 -0.777681 3.085939 2.033128 12 1 0 -0.079466 2.886411 -0.847285 13 1 0 1.457606 -0.523088 -0.499750 14 1 0 0.169744 0.396890 -1.371118 15 1 0 -1.419093 -0.062899 0.082936 16 1 0 -0.364601 -1.050411 1.167876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382024 0.000000 3 C 2.408927 1.383571 0.000000 4 C 3.208878 2.790987 2.116621 0.000000 5 C 2.793481 2.775810 2.790987 1.383571 0.000000 6 C 2.123180 2.793481 3.208878 2.408927 1.382024 7 H 1.074019 2.128079 3.374389 4.093506 3.401692 8 H 2.109357 1.077106 2.110124 3.326331 3.135470 9 H 3.328923 3.135470 3.326331 2.110124 1.077106 10 H 2.409364 3.251172 3.455371 2.702430 2.118893 11 H 2.557431 3.401692 4.093506 3.374389 2.128079 12 H 1.074340 2.118893 2.702430 3.455371 3.251172 13 H 3.373057 2.127794 1.074151 2.549487 3.396844 14 H 2.705748 2.120567 1.074530 2.411644 3.257291 15 H 3.463659 3.257291 2.411644 1.074530 2.120567 16 H 4.091475 3.396844 2.549487 1.074151 2.127794 6 7 8 9 10 6 C 0.000000 7 H 2.557431 0.000000 8 H 3.328923 2.429221 0.000000 9 H 2.109357 3.718436 3.123778 0.000000 10 H 1.074340 2.970537 4.017192 3.048802 0.000000 11 H 1.074019 2.537201 3.718436 2.429221 1.807305 12 H 2.409364 1.807305 3.048802 4.017192 2.190500 13 H 4.091475 4.246020 2.426984 3.712166 4.431788 14 H 3.463659 3.758967 3.049112 4.022008 3.370214 15 H 2.705748 4.440438 4.022008 3.049112 2.556213 16 H 3.373057 4.943385 3.712166 2.426984 3.756069 11 12 13 14 15 11 H 0.000000 12 H 2.970537 0.000000 13 H 4.943385 3.756069 0.000000 14 H 4.440438 2.556213 1.806718 0.000000 15 H 3.758967 3.370214 2.970976 2.202290 0.000000 16 H 4.246020 4.431788 2.525764 2.970976 1.806718 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 -0.372940 1.159177 1.061590 2 6 0 -0.372940 -0.183771 1.387905 3 6 0 0.694073 -1.000546 1.058310 4 6 0 0.694073 -1.000546 -1.058310 5 6 0 -0.372940 -0.183771 -1.387905 6 6 0 -0.372940 1.159177 -1.061590 7 1 0 -1.242227 1.754998 1.268601 8 1 0 -1.325738 -0.655007 1.561889 9 1 0 -1.325738 -0.655007 -1.561889 10 1 0 0.555845 1.698094 -1.095250 11 1 0 -1.242227 1.754998 -1.268601 12 1 0 0.555845 1.698094 1.095250 13 1 0 0.635221 -2.053393 1.262882 14 1 0 1.687742 -0.593848 1.101145 15 1 0 1.687742 -0.593848 -1.101145 16 1 0 0.635221 -2.053393 -1.262882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430235 3.7927388 2.3975886 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 229.2493223016 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000460 Ang= 0.05 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) = -231.602722831 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 0.002626871 0.000434854 -0.001382165 2 6 -0.001168880 0.000610441 0.000156086 3 6 0.001144962 -0.000690547 -0.000199326 4 6 -0.000028781 -0.001030213 0.000874847 5 6 0.000012700 0.000952374 -0.000925259 6 6 -0.001555371 -0.000775431 0.002445293 7 1 0.000016529 0.000062687 0.000091887 8 1 -0.000536286 0.000067914 -0.000334302 9 1 -0.000316964 0.000131384 -0.000535019 10 1 0.000250487 0.000045035 -0.000324029 11 1 0.000067976 0.000077575 0.000044804 12 1 -0.000332522 -0.000123680 0.000209522 13 1 0.000129247 -0.000016341 -0.000239371 14 1 -0.000432194 0.000073624 0.000372755 15 1 0.000350641 0.000300166 -0.000343671 16 1 -0.000228414 -0.000119843 0.000087949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626871 RMS 0.000752290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001706264 RMS 0.000357965 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 --- -0.23458 0.00585 0.01329 0.01390 0.01996 Eigenvalues --- 0.02833 0.04028 0.04137 0.05296 0.06221 Eigenvalues --- 0.06252 0.06446 0.06632 0.06649 0.07374 Eigenvalues --- 0.07867 0.08209 0.08277 0.08319 0.08658 Eigenvalues --- 0.09751 0.10034 0.14885 0.14886 0.16008 Eigenvalues --- 0.16304 0.19256 0.29426 0.34423 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34477 0.34597 0.37829 0.38490 0.40684 Eigenvalues --- 0.41515 0.476031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R10 1 0.60672 -0.54931 -0.17427 -0.17427 0.17102 R5 D4 D42 D3 D39 1 0.17102 -0.14359 0.14359 -0.11670 0.11670 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05304 -0.17427 0.00162 -0.23458 2 R2 -0.58348 0.60672 0.00000 0.00585 3 R3 0.00406 0.00428 0.00031 0.01329 4 R4 0.00298 0.00313 0.00000 0.01390 5 R5 -0.05315 0.17102 0.00000 0.01996 6 R6 -0.00002 -0.02168 0.00046 0.02833 7 R7 0.58238 -0.54931 0.00018 0.04028 8 R8 -0.00413 0.00668 0.00000 0.04137 9 R9 -0.00304 0.00294 0.00000 0.05296 10 R10 -0.05315 0.17102 0.00000 0.06221 11 R11 -0.00304 0.00294 0.00011 0.06252 12 R12 -0.00413 0.00668 0.00000 0.06446 13 R13 0.05304 -0.17427 0.00005 0.06632 14 R14 -0.00002 -0.02168 0.00000 0.06649 15 R15 0.00298 0.00313 0.00021 0.07374 16 R16 0.00406 0.00428 0.00000 0.07867 17 A1 0.11018 -0.10423 -0.00005 0.08209 18 A2 -0.04523 0.03533 0.00000 0.08277 19 A3 -0.01541 0.02886 -0.00034 0.08319 20 A4 0.04287 0.00541 0.00000 0.08658 21 A5 0.00034 -0.04686 0.00004 0.09751 22 A6 -0.02151 0.01299 -0.00019 0.10034 23 A7 -0.00003 0.05520 0.00000 0.14885 24 A8 -0.00676 -0.02563 -0.00003 0.14886 25 A9 0.00669 -0.01855 0.00000 0.16008 26 A10 -0.10952 0.09122 -0.00023 0.16304 27 A11 0.04525 -0.04586 0.00000 0.19256 28 A12 0.01635 -0.01227 0.00163 0.29426 29 A13 -0.04329 0.02284 0.00006 0.34423 30 A14 -0.00086 0.02100 0.00000 0.34437 31 A15 0.02194 -0.01427 0.00000 0.34437 32 A16 -0.10952 0.09122 0.00000 0.34439 33 A17 -0.00086 0.02100 0.00000 0.34441 34 A18 -0.04329 0.02284 0.00000 0.34441 35 A19 0.01635 -0.01227 -0.00001 0.34448 36 A20 0.04525 -0.04586 0.00011 0.34477 37 A21 0.02194 -0.01427 0.00000 0.34597 38 A22 -0.00003 0.05520 -0.00175 0.37829 39 A23 0.00669 -0.01855 0.00000 0.38490 40 A24 -0.00676 -0.02563 0.00000 0.40684 41 A25 0.11018 -0.10423 0.00001 0.41515 42 A26 0.00034 -0.04686 -0.00151 0.47603 43 A27 0.04287 0.00541 0.000001000.00000 44 A28 -0.01541 0.02886 0.000001000.00000 45 A29 -0.04523 0.03533 0.000001000.00000 46 A30 -0.02151 0.01299 0.000001000.00000 47 D1 0.05516 -0.06704 0.000001000.00000 48 D2 0.05404 -0.09393 0.000001000.00000 49 D3 0.16447 -0.11670 0.000001000.00000 50 D4 0.16335 -0.14359 0.000001000.00000 51 D5 -0.00579 0.04112 0.000001000.00000 52 D6 -0.00691 0.01423 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00354 0.00235 0.000001000.00000 55 D9 0.01298 -0.00079 0.000001000.00000 56 D10 -0.01298 0.00079 0.000001000.00000 57 D11 -0.01652 0.00314 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00354 -0.00235 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01652 -0.00314 0.000001000.00000 62 D16 0.05653 -0.03224 0.000001000.00000 63 D17 0.16532 -0.10244 0.000001000.00000 64 D18 -0.00469 0.04341 0.000001000.00000 65 D19 0.05479 -0.00689 0.000001000.00000 66 D20 0.16357 -0.07709 0.000001000.00000 67 D21 -0.00643 0.06876 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00391 0.01090 0.000001000.00000 70 D24 0.01253 0.00426 0.000001000.00000 71 D25 -0.01253 -0.00426 0.000001000.00000 72 D26 -0.01644 0.00664 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00391 -0.01090 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01644 -0.00664 0.000001000.00000 77 D31 -0.05653 0.03224 0.000001000.00000 78 D32 -0.05479 0.00689 0.000001000.00000 79 D33 0.00469 -0.04341 0.000001000.00000 80 D34 0.00643 -0.06876 0.000001000.00000 81 D35 -0.16532 0.10244 0.000001000.00000 82 D36 -0.16357 0.07709 0.000001000.00000 83 D37 -0.05516 0.06704 0.000001000.00000 84 D38 0.00579 -0.04112 0.000001000.00000 85 D39 -0.16447 0.11670 0.000001000.00000 86 D40 -0.05404 0.09393 0.000001000.00000 87 D41 0.00691 -0.01423 0.000001000.00000 88 D42 -0.16335 0.14359 0.000001000.00000 RFO step: Lambda0=1.122224417D-05 Lambda=-4.06954815D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208419 RMS(Int)= 0.00000890 Iteration 2 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 ClnCor: largest displacement from symmetrization is 8.53D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61165 -0.00058 0.00000 0.00076 0.00076 2.61241 R2 4.01223 0.00171 0.00000 0.00217 0.00216 4.01439 R3 2.02960 0.00009 0.00000 0.00016 0.00016 2.02976 R4 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R5 2.61457 0.00032 0.00000 -0.00092 -0.00092 2.61365 R6 2.03544 -0.00063 0.00000 -0.00083 -0.00083 2.03460 R7 3.99983 0.00030 0.00000 0.01258 0.01258 4.01241 R8 2.02985 0.00007 0.00000 0.00010 0.00010 2.02996 R9 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R10 2.61457 0.00032 0.00000 -0.00092 -0.00092 2.61365 R11 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R12 2.02985 0.00007 0.00000 0.00010 0.00010 2.02996 R13 2.61165 -0.00058 0.00000 0.00076 0.00076 2.61241 R14 2.03544 -0.00063 0.00000 -0.00083 -0.00083 2.03460 R15 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R16 2.02960 0.00009 0.00000 0.00016 0.00016 2.02976 A1 1.80916 -0.00031 0.00000 -0.00175 -0.00174 1.80742 A2 2.08698 0.00006 0.00000 0.00125 0.00125 2.08823 A3 2.07150 0.00010 0.00000 0.00034 0.00034 2.07184 A4 1.76475 0.00026 0.00000 0.00061 0.00061 1.76536 A5 1.60213 -0.00031 0.00000 -0.00306 -0.00307 1.59907 A6 1.99918 0.00003 0.00000 0.00055 0.00055 1.99973 A7 2.11461 0.00120 0.00000 0.00414 0.00413 2.11874 A8 2.05248 -0.00057 0.00000 -0.00023 -0.00024 2.05224 A9 2.05150 -0.00057 0.00000 -0.00098 -0.00099 2.05051 A10 1.81133 -0.00012 0.00000 -0.00364 -0.00363 1.80769 A11 2.08404 0.00005 0.00000 0.00132 0.00130 2.08534 A12 2.07172 0.00001 0.00000 0.00175 0.00174 2.07346 A13 1.76242 0.00029 0.00000 -0.00271 -0.00271 1.75970 A14 1.61067 -0.00038 0.00000 -0.00165 -0.00165 1.60902 A15 1.99770 0.00005 0.00000 0.00125 0.00124 1.99894 A16 1.81133 -0.00012 0.00000 -0.00364 -0.00363 1.80769 A17 1.61067 -0.00038 0.00000 -0.00165 -0.00165 1.60902 A18 1.76242 0.00029 0.00000 -0.00271 -0.00271 1.75970 A19 2.07172 0.00001 0.00000 0.00175 0.00174 2.07346 A20 2.08404 0.00005 0.00000 0.00132 0.00130 2.08534 A21 1.99770 0.00005 0.00000 0.00125 0.00124 1.99894 A22 2.11461 0.00120 0.00000 0.00414 0.00413 2.11874 A23 2.05150 -0.00057 0.00000 -0.00098 -0.00099 2.05051 A24 2.05248 -0.00057 0.00000 -0.00023 -0.00024 2.05224 A25 1.80916 -0.00031 0.00000 -0.00175 -0.00174 1.80742 A26 1.60213 -0.00031 0.00000 -0.00306 -0.00307 1.59907 A27 1.76475 0.00026 0.00000 0.00061 0.00061 1.76536 A28 2.07150 0.00010 0.00000 0.00034 0.00034 2.07184 A29 2.08698 0.00006 0.00000 0.00125 0.00125 2.08823 A30 1.99918 0.00003 0.00000 0.00055 0.00055 1.99973 D1 1.12254 -0.00028 0.00000 0.00378 0.00378 1.12632 D2 -1.63138 -0.00031 0.00000 -0.00439 -0.00440 -1.63578 D3 3.06801 -0.00015 0.00000 0.00391 0.00391 3.07192 D4 0.31408 -0.00018 0.00000 -0.00426 -0.00426 0.30981 D5 -0.61880 0.00024 0.00000 0.00835 0.00835 -0.61045 D6 2.91046 0.00020 0.00000 0.00018 0.00018 2.91063 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09656 0.00004 0.00000 0.00087 0.00086 -2.09569 D9 2.17167 0.00005 0.00000 0.00094 0.00094 2.17260 D10 -2.17167 -0.00005 0.00000 -0.00094 -0.00094 -2.17260 D11 2.01496 -0.00001 0.00000 -0.00007 -0.00007 2.01489 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09656 -0.00004 0.00000 -0.00087 -0.00086 2.09569 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01496 0.00001 0.00000 0.00007 0.00007 -2.01489 D16 -1.12365 0.00018 0.00000 -0.00281 -0.00282 -1.12646 D17 -3.06630 -0.00012 0.00000 0.00248 0.00248 -3.06382 D18 0.62924 -0.00034 0.00000 -0.00636 -0.00637 0.62287 D19 1.63049 0.00021 0.00000 0.00551 0.00551 1.63600 D20 -0.31216 -0.00009 0.00000 0.01080 0.01080 -0.30136 D21 -2.89981 -0.00031 0.00000 0.00196 0.00196 -2.89785 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09977 -0.00013 0.00000 0.00064 0.00064 2.10041 D24 -2.16829 -0.00013 0.00000 0.00117 0.00116 -2.16713 D25 2.16829 0.00013 0.00000 -0.00117 -0.00116 2.16713 D26 -2.01512 0.00000 0.00000 -0.00053 -0.00053 -2.01565 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09977 0.00013 0.00000 -0.00064 -0.00064 -2.10041 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01512 0.00000 0.00000 0.00053 0.00053 2.01565 D31 1.12365 -0.00018 0.00000 0.00281 0.00282 1.12646 D32 -1.63049 -0.00021 0.00000 -0.00551 -0.00551 -1.63600 D33 -0.62924 0.00034 0.00000 0.00636 0.00637 -0.62287 D34 2.89981 0.00031 0.00000 -0.00196 -0.00196 2.89785 D35 3.06630 0.00012 0.00000 -0.00248 -0.00248 3.06382 D36 0.31216 0.00009 0.00000 -0.01080 -0.01080 0.30136 D37 -1.12254 0.00028 0.00000 -0.00378 -0.00378 -1.12632 D38 0.61880 -0.00024 0.00000 -0.00835 -0.00835 0.61045 D39 -3.06801 0.00015 0.00000 -0.00391 -0.00391 -3.07192 D40 1.63138 0.00031 0.00000 0.00439 0.00440 1.63578 D41 -2.91046 -0.00020 0.00000 -0.00018 -0.00018 -2.91063 D42 -0.31408 0.00018 0.00000 0.00426 0.00426 -0.30981 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.005275 0.001800 NO RMS Displacement 0.002086 0.001200 NO Predicted change in Energy=-1.476497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638442 2.721521 -0.064857 2 6 0 1.394776 1.564733 -0.095037 3 6 0 0.868440 0.371595 -0.555819 4 6 0 -0.663393 -0.071697 0.846066 5 6 0 -0.605413 0.985905 1.735473 6 6 0 -0.894148 2.278009 1.337721 7 1 0 1.054057 3.617169 0.357966 8 1 0 2.251005 1.511779 0.555560 9 1 0 -0.004742 0.858996 2.619949 10 1 0 -1.657840 2.431735 0.597842 11 1 0 -0.778176 3.086945 2.034769 12 1 0 -0.081433 2.887926 -0.844836 13 1 0 1.459187 -0.523785 -0.498966 14 1 0 0.170955 0.394748 -1.372827 15 1 0 -1.420126 -0.065690 0.083279 16 1 0 -0.363708 -1.051306 1.169291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382428 0.000000 3 C 2.411657 1.383086 0.000000 4 C 3.213506 2.792783 2.123276 0.000000 5 C 2.792978 2.772466 2.792783 1.383086 0.000000 6 C 2.124325 2.792978 3.213506 2.411657 1.382428 7 H 1.074105 2.129271 3.376863 4.098245 3.402194 8 H 2.109207 1.076666 2.108713 3.329491 3.134943 9 H 3.330296 3.134943 3.329491 2.108713 1.076666 10 H 2.407500 3.248112 3.457918 2.705126 2.119488 11 H 2.559057 3.402194 4.098245 3.376863 2.129271 12 H 1.074373 2.119488 2.705126 3.457918 3.248112 13 H 3.375512 2.128195 1.074207 2.553202 3.396241 14 H 2.709834 2.121168 1.074488 2.416029 3.257874 15 H 3.468168 3.257874 2.416029 1.074488 2.121168 16 H 4.094099 3.396241 2.553202 1.074207 2.128195 6 7 8 9 10 6 C 0.000000 7 H 2.559057 0.000000 8 H 3.330296 2.429896 0.000000 9 H 2.109207 3.720907 3.126696 0.000000 10 H 1.074373 2.969374 4.015866 3.048796 0.000000 11 H 1.074105 2.539662 3.720907 2.429896 1.807724 12 H 2.407500 1.807724 3.048796 4.015866 2.185060 13 H 4.094099 4.248054 2.425391 3.712519 4.433276 14 H 3.468168 3.762913 3.048450 4.023513 3.373031 15 H 2.709834 4.445277 4.023513 3.048450 2.560939 16 H 3.375512 4.946006 3.712519 2.425391 3.759375 11 12 13 14 15 11 H 0.000000 12 H 2.969374 0.000000 13 H 4.946006 3.759375 0.000000 14 H 4.445277 2.560939 1.807451 0.000000 15 H 3.762913 3.373031 2.973096 2.205399 0.000000 16 H 4.248054 4.433276 2.526718 2.973096 1.807451 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 -0.372523 1.160805 1.062163 2 6 0 -0.372523 -0.183102 1.386233 3 6 0 0.693368 -1.002518 1.061638 4 6 0 0.693368 -1.002518 -1.061638 5 6 0 -0.372523 -0.183102 -1.386233 6 6 0 -0.372523 1.160805 -1.062163 7 1 0 -1.241218 1.757417 1.269831 8 1 0 -1.324790 -0.653238 1.563348 9 1 0 -1.324790 -0.653238 -1.563348 10 1 0 0.556841 1.698984 -1.092530 11 1 0 -1.241218 1.757417 -1.269831 12 1 0 0.556841 1.698984 1.092530 13 1 0 0.631078 -2.055774 1.263359 14 1 0 1.688158 -0.598499 1.102700 15 1 0 1.688158 -0.598499 -1.102700 16 1 0 0.631078 -2.055774 -1.263359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358854 3.7905971 2.3941839 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 229.1582115412 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000618 Ang= 0.07 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) = -231.602740404 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 0.001716677 -0.000155364 -0.000958138 2 6 -0.000469129 0.000418495 -0.000841468 3 6 0.001092917 0.000048986 -0.000004669 4 6 -0.000063986 -0.000285806 0.001054092 5 6 -0.000908485 0.000291351 -0.000439382 6 6 -0.000936322 -0.000923107 0.001469803 7 1 0.000090094 -0.000103809 0.000028799 8 1 -0.000417851 0.000075483 0.000082486 9 1 0.000072964 0.000217519 -0.000366692 10 1 0.000041937 -0.000008700 -0.000037619 11 1 0.000055017 -0.000113960 0.000060901 12 1 -0.000034936 -0.000030946 0.000032733 13 1 0.000185913 0.000171699 -0.000330218 14 1 -0.000487843 0.000060422 0.000456797 15 1 0.000436962 0.000328048 -0.000389556 16 1 -0.000373929 0.000009688 0.000182131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716677 RMS 0.000540940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585627 RMS 0.000298689 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22798 0.00585 0.00817 0.01394 0.01874 Eigenvalues --- 0.01989 0.04099 0.04115 0.05289 0.06233 Eigenvalues --- 0.06248 0.06436 0.06631 0.06846 0.07366 Eigenvalues --- 0.07866 0.08200 0.08273 0.08338 0.08659 Eigenvalues --- 0.09716 0.10054 0.14933 0.14943 0.15965 Eigenvalues --- 0.17054 0.19256 0.28360 0.34424 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34451 Eigenvalues --- 0.34487 0.34597 0.37219 0.38485 0.40689 Eigenvalues --- 0.41557 0.471751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.64541 -0.50230 -0.17485 -0.17485 0.16987 R5 D4 D42 A1 A25 1 0.16987 -0.15389 0.15389 -0.11705 -0.11705 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 -0.17485 0.00095 -0.22798 2 R2 -0.58269 0.64541 0.00000 0.00585 3 R3 0.00411 0.00376 0.00049 0.00817 4 R4 0.00303 0.00245 0.00000 0.01394 5 R5 -0.05306 0.16987 -0.00044 0.01874 6 R6 0.00001 -0.02097 0.00000 0.01989 7 R7 0.58327 -0.50230 0.00009 0.04099 8 R8 -0.00408 0.00642 0.00000 0.04115 9 R9 -0.00299 0.00240 0.00000 0.05289 10 R10 -0.05306 0.16987 0.00000 0.06233 11 R11 -0.00299 0.00240 -0.00007 0.06248 12 R12 -0.00408 0.00642 0.00000 0.06436 13 R13 0.05313 -0.17485 0.00000 0.06631 14 R14 0.00001 -0.02097 -0.00020 0.06846 15 R15 0.00303 0.00245 -0.00011 0.07366 16 R16 0.00411 0.00376 0.00000 0.07866 17 A1 0.10965 -0.11705 -0.00017 0.08200 18 A2 -0.04505 0.04164 0.00000 0.08273 19 A3 -0.01507 0.03182 0.00029 0.08338 20 A4 0.04292 -0.00011 0.00000 0.08659 21 A5 0.00073 -0.05824 0.00008 0.09716 22 A6 -0.02130 0.01856 0.00009 0.10054 23 A7 0.00009 0.06016 0.00000 0.14933 24 A8 -0.00677 -0.02316 -0.00004 0.14943 25 A9 0.00675 -0.01838 0.00000 0.15965 26 A10 -0.11005 0.07704 -0.00093 0.17054 27 A11 0.04467 -0.04233 0.00000 0.19256 28 A12 0.01585 -0.00235 0.00109 0.28360 29 A13 -0.04325 0.00488 -0.00003 0.34424 30 A14 -0.00014 0.01891 0.00000 0.34437 31 A15 0.02160 -0.00818 0.00000 0.34437 32 A16 -0.11005 0.07704 0.00001 0.34439 33 A17 -0.00014 0.01891 0.00000 0.34441 34 A18 -0.04325 0.00488 0.00000 0.34441 35 A19 0.01585 -0.00235 0.00004 0.34451 36 A20 0.04467 -0.04233 -0.00008 0.34487 37 A21 0.02160 -0.00818 0.00000 0.34597 38 A22 0.00009 0.06016 -0.00069 0.37219 39 A23 0.00675 -0.01838 0.00000 0.38485 40 A24 -0.00677 -0.02316 0.00000 0.40689 41 A25 0.10965 -0.11705 -0.00026 0.41557 42 A26 0.00073 -0.05824 -0.00193 0.47175 43 A27 0.04292 -0.00011 0.000001000.00000 44 A28 -0.01507 0.03182 0.000001000.00000 45 A29 -0.04505 0.04164 0.000001000.00000 46 A30 -0.02130 0.01856 0.000001000.00000 47 D1 0.05602 -0.04095 0.000001000.00000 48 D2 0.05443 -0.09118 0.000001000.00000 49 D3 0.16529 -0.10366 0.000001000.00000 50 D4 0.16370 -0.15389 0.000001000.00000 51 D5 -0.00510 0.08730 0.000001000.00000 52 D6 -0.00670 0.03708 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00340 0.00416 0.000001000.00000 55 D9 0.01294 -0.00138 0.000001000.00000 56 D10 -0.01294 0.00138 0.000001000.00000 57 D11 -0.01634 0.00555 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00340 -0.00416 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01634 -0.00555 0.000001000.00000 62 D16 0.05531 -0.05739 0.000001000.00000 63 D17 0.16468 -0.09712 0.000001000.00000 64 D18 -0.00567 0.01073 0.000001000.00000 65 D19 0.05409 -0.00823 0.000001000.00000 66 D20 0.16346 -0.04796 0.000001000.00000 67 D21 -0.00689 0.05989 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00390 0.01756 0.000001000.00000 70 D24 0.01247 0.01416 0.000001000.00000 71 D25 -0.01247 -0.01416 0.000001000.00000 72 D26 -0.01638 0.00340 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00390 -0.01756 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01638 -0.00340 0.000001000.00000 77 D31 -0.05531 0.05739 0.000001000.00000 78 D32 -0.05409 0.00823 0.000001000.00000 79 D33 0.00567 -0.01073 0.000001000.00000 80 D34 0.00689 -0.05989 0.000001000.00000 81 D35 -0.16468 0.09712 0.000001000.00000 82 D36 -0.16346 0.04796 0.000001000.00000 83 D37 -0.05602 0.04095 0.000001000.00000 84 D38 0.00510 -0.08730 0.000001000.00000 85 D39 -0.16529 0.10366 0.000001000.00000 86 D40 -0.05443 0.09118 0.000001000.00000 87 D41 0.00670 -0.03708 0.000001000.00000 88 D42 -0.16370 0.15389 0.000001000.00000 RFO step: Lambda0=3.974370196D-06 Lambda=-6.01903983D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00431138 RMS(Int)= 0.00002634 Iteration 2 RMS(Cart)= 0.00001885 RMS(Int)= 0.00002039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002039 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61241 -0.00086 0.00000 -0.00154 -0.00154 2.61087 R2 4.01439 0.00159 0.00000 0.01917 0.01917 4.03357 R3 2.02976 -0.00004 0.00000 -0.00046 -0.00046 2.02930 R4 2.03027 -0.00001 0.00000 -0.00012 -0.00012 2.03015 R5 2.61365 -0.00041 0.00000 -0.00391 -0.00391 2.60974 R6 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R7 4.01241 0.00074 0.00000 0.03329 0.03329 4.04570 R8 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02930 R9 2.03049 -0.00003 0.00000 -0.00037 -0.00037 2.03012 R10 2.61365 -0.00041 0.00000 -0.00391 -0.00391 2.60974 R11 2.03049 -0.00003 0.00000 -0.00037 -0.00037 2.03012 R12 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02930 R13 2.61241 -0.00086 0.00000 -0.00154 -0.00154 2.61087 R14 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R15 2.03027 -0.00001 0.00000 -0.00012 -0.00012 2.03015 R16 2.02976 -0.00004 0.00000 -0.00046 -0.00046 2.02930 A1 1.80742 -0.00001 0.00000 -0.00183 -0.00183 1.80559 A2 2.08823 -0.00009 0.00000 0.00018 0.00017 2.08840 A3 2.07184 0.00004 0.00000 0.00081 0.00080 2.07264 A4 1.76536 0.00020 0.00000 -0.00029 -0.00029 1.76507 A5 1.59907 -0.00019 0.00000 -0.00335 -0.00335 1.59572 A6 1.99973 0.00006 0.00000 0.00189 0.00188 2.00161 A7 2.11874 0.00037 0.00000 0.00021 0.00018 2.11892 A8 2.05224 -0.00026 0.00000 0.00179 0.00176 2.05399 A9 2.05051 -0.00016 0.00000 0.00256 0.00253 2.05304 A10 1.80769 0.00011 0.00000 -0.00439 -0.00439 1.80331 A11 2.08534 -0.00007 0.00000 0.00096 0.00090 2.08624 A12 2.07346 0.00003 0.00000 0.00494 0.00488 2.07834 A13 1.75970 0.00031 0.00000 -0.00587 -0.00587 1.75383 A14 1.60902 -0.00052 0.00000 -0.00897 -0.00895 1.60007 A15 1.99894 0.00009 0.00000 0.00425 0.00417 2.00311 A16 1.80769 0.00011 0.00000 -0.00439 -0.00439 1.80331 A17 1.60902 -0.00052 0.00000 -0.00897 -0.00895 1.60007 A18 1.75970 0.00031 0.00000 -0.00587 -0.00587 1.75383 A19 2.07346 0.00003 0.00000 0.00494 0.00488 2.07834 A20 2.08534 -0.00007 0.00000 0.00096 0.00090 2.08624 A21 1.99894 0.00009 0.00000 0.00425 0.00417 2.00311 A22 2.11874 0.00037 0.00000 0.00021 0.00018 2.11892 A23 2.05051 -0.00016 0.00000 0.00256 0.00253 2.05304 A24 2.05224 -0.00026 0.00000 0.00179 0.00176 2.05399 A25 1.80742 -0.00001 0.00000 -0.00183 -0.00183 1.80559 A26 1.59907 -0.00019 0.00000 -0.00335 -0.00335 1.59572 A27 1.76536 0.00020 0.00000 -0.00029 -0.00029 1.76507 A28 2.07184 0.00004 0.00000 0.00081 0.00080 2.07264 A29 2.08823 -0.00009 0.00000 0.00018 0.00017 2.08840 A30 1.99973 0.00006 0.00000 0.00189 0.00188 2.00161 D1 1.12632 -0.00035 0.00000 0.00703 0.00703 1.13335 D2 -1.63578 -0.00019 0.00000 -0.00696 -0.00696 -1.64275 D3 3.07192 -0.00015 0.00000 0.00546 0.00546 3.07738 D4 0.30981 0.00000 0.00000 -0.00853 -0.00853 0.30128 D5 -0.61045 -0.00013 0.00000 0.01182 0.01182 -0.59862 D6 2.91063 0.00003 0.00000 -0.00217 -0.00217 2.90847 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09569 0.00002 0.00000 0.00046 0.00046 -2.09524 D9 2.17260 -0.00002 0.00000 -0.00067 -0.00067 2.17193 D10 -2.17260 0.00002 0.00000 0.00067 0.00067 -2.17193 D11 2.01489 0.00004 0.00000 0.00112 0.00112 2.01601 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09569 -0.00002 0.00000 -0.00046 -0.00046 2.09524 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01489 -0.00004 0.00000 -0.00113 -0.00112 -2.01601 D16 -1.12646 0.00028 0.00000 -0.00573 -0.00573 -1.13219 D17 -3.06382 -0.00015 0.00000 0.00418 0.00419 -3.05963 D18 0.62287 -0.00026 0.00000 -0.01736 -0.01739 0.60549 D19 1.63600 0.00011 0.00000 0.00809 0.00810 1.64410 D20 -0.30136 -0.00032 0.00000 0.01800 0.01802 -0.28334 D21 -2.89785 -0.00043 0.00000 -0.00354 -0.00356 -2.90141 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10041 -0.00011 0.00000 0.00164 0.00164 2.10205 D24 -2.16713 -0.00010 0.00000 0.00315 0.00316 -2.16397 D25 2.16713 0.00010 0.00000 -0.00315 -0.00316 2.16397 D26 -2.01565 -0.00001 0.00000 -0.00151 -0.00152 -2.01717 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10041 0.00011 0.00000 -0.00164 -0.00164 -2.10205 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01565 0.00001 0.00000 0.00151 0.00152 2.01717 D31 1.12646 -0.00028 0.00000 0.00573 0.00573 1.13219 D32 -1.63600 -0.00011 0.00000 -0.00809 -0.00810 -1.64410 D33 -0.62287 0.00026 0.00000 0.01736 0.01739 -0.60549 D34 2.89785 0.00043 0.00000 0.00354 0.00356 2.90141 D35 3.06382 0.00015 0.00000 -0.00418 -0.00419 3.05963 D36 0.30136 0.00032 0.00000 -0.01800 -0.01802 0.28334 D37 -1.12632 0.00035 0.00000 -0.00703 -0.00703 -1.13335 D38 0.61045 0.00013 0.00000 -0.01182 -0.01182 0.59862 D39 -3.07192 0.00015 0.00000 -0.00546 -0.00546 -3.07738 D40 1.63578 0.00019 0.00000 0.00696 0.00696 1.64275 D41 -2.91063 -0.00003 0.00000 0.00217 0.00217 -2.90847 D42 -0.30981 0.00000 0.00000 0.00853 0.00853 -0.30128 Item Value Threshold Converged? Maximum Force 0.001586 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.013428 0.001800 NO RMS Displacement 0.004315 0.001200 NO Predicted change in Energy=-2.822777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642258 2.721675 -0.068322 2 6 0 1.397315 1.564962 -0.095867 3 6 0 0.874043 0.374948 -0.561977 4 6 0 -0.670499 -0.072022 0.851540 5 6 0 -0.606377 0.985120 1.737849 6 6 0 -0.897651 2.276045 1.340955 7 1 0 1.057401 3.617253 0.354494 8 1 0 2.257255 1.513329 0.550196 9 1 0 -0.010575 0.857049 2.625644 10 1 0 -1.658698 2.429095 0.598305 11 1 0 -0.781646 3.085057 2.037532 12 1 0 -0.080162 2.885902 -0.846322 13 1 0 1.461359 -0.521924 -0.499865 14 1 0 0.169492 0.396353 -1.372691 15 1 0 -1.420419 -0.063747 0.082346 16 1 0 -0.365214 -1.050511 1.171758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381613 0.000000 3 C 2.409262 1.381016 0.000000 4 C 3.220903 2.802348 2.140893 0.000000 5 C 2.799458 2.777321 2.802348 1.381016 0.000000 6 C 2.134471 2.799458 3.220903 2.409262 1.381613 7 H 1.073861 2.128441 3.374326 4.104076 3.407337 8 H 2.109711 1.076830 2.108582 3.343036 3.144824 9 H 3.340729 3.144824 3.343036 2.108582 1.076830 10 H 2.413378 3.250818 3.461293 2.701157 2.119198 11 H 2.567912 3.407337 4.104076 3.374326 2.128441 12 H 1.074311 2.119198 2.701157 3.461293 3.250818 13 H 3.373143 2.126596 1.073861 2.563889 3.399129 14 H 2.707768 2.122139 1.074294 2.423255 3.259460 15 H 3.469281 3.259460 2.423255 1.074294 2.122139 16 H 4.096606 3.399129 2.563889 1.073861 2.126596 6 7 8 9 10 6 C 0.000000 7 H 2.567912 0.000000 8 H 3.340729 2.429906 0.000000 9 H 2.109711 3.730605 3.143444 0.000000 10 H 1.074311 2.974619 4.021895 3.049220 0.000000 11 H 1.073861 2.549106 3.730605 2.429906 1.808558 12 H 2.413378 1.808558 3.049220 4.021895 2.188013 13 H 4.096606 4.245692 2.424528 3.719806 4.432747 14 H 3.469281 3.761083 3.050228 4.028814 3.370333 15 H 2.707768 4.445606 4.028814 3.050228 2.556804 16 H 3.373143 4.947703 3.719806 2.424528 3.756275 11 12 13 14 15 11 H 0.000000 12 H 2.974619 0.000000 13 H 4.947703 3.756275 0.000000 14 H 4.445606 2.556804 1.809414 0.000000 15 H 3.761083 3.370333 2.975490 2.203779 0.000000 16 H 4.245692 4.432747 2.531816 2.975490 1.809414 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 0.179350 1.204846 1.067236 2 6 0 -0.416140 0.000300 1.388661 3 6 0 0.179350 -1.204414 1.070446 4 6 0 0.179350 -1.204414 -1.070446 5 6 0 -0.416140 0.000300 -1.388661 6 6 0 0.179350 1.204846 -1.067236 7 1 0 -0.335506 2.124151 1.274553 8 1 0 -1.477295 -0.000102 1.571722 9 1 0 -1.477295 -0.000102 -1.571722 10 1 0 1.251038 1.274937 -1.094006 11 1 0 -0.335506 2.124151 -1.274553 12 1 0 1.251038 1.274937 1.094006 13 1 0 -0.343988 -2.121524 1.265908 14 1 0 1.250388 -1.281855 1.101890 15 1 0 1.250388 -1.281855 -1.101890 16 1 0 -0.343988 -2.121524 -1.265908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417328 3.7623364 2.3853192 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 228.9407148649 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973891 0.000000 0.000000 0.227015 Ang= 26.24 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) = -231.602761746 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 -0.000200569 0.000709050 0.000562048 2 6 0.000026375 -0.000467286 -0.001441406 3 6 0.001259387 -0.000403077 0.000644590 4 6 0.000683903 -0.000569615 0.001171256 5 6 -0.001233493 -0.000831875 -0.000288415 6 6 0.000330065 0.000862608 0.000076428 7 1 0.000034297 0.000114781 -0.000024701 8 1 -0.000770694 -0.000056535 0.000186809 9 1 0.000226575 0.000232062 -0.000725860 10 1 -0.000073526 0.000032285 0.000133371 11 1 -0.000059514 0.000087633 0.000061152 12 1 0.000120345 0.000088389 -0.000044054 13 1 0.000229872 -0.000012166 -0.000705749 14 1 -0.000264829 0.000152492 0.000425110 15 1 0.000369902 0.000336175 -0.000155776 16 1 -0.000678097 -0.000274920 0.000125195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441406 RMS 0.000532918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089237 RMS 0.000314673 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 --- -0.22614 0.00584 0.01021 0.01400 0.01447 Eigenvalues --- 0.01979 0.04094 0.04467 0.05272 0.06256 Eigenvalues --- 0.06272 0.06418 0.06597 0.06763 0.07346 Eigenvalues --- 0.07867 0.08204 0.08277 0.08288 0.08666 Eigenvalues --- 0.09699 0.10056 0.14997 0.15011 0.15911 Eigenvalues --- 0.17262 0.19220 0.28445 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34461 Eigenvalues --- 0.34489 0.34597 0.37277 0.38513 0.40691 Eigenvalues --- 0.41798 0.472181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.63201 -0.52379 -0.17378 -0.17378 0.17204 R5 D4 D42 A1 A25 1 0.17204 -0.14065 0.14065 -0.11936 -0.11936 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05331 -0.17378 -0.00056 -0.22614 2 R2 -0.58138 0.63201 0.00000 0.00584 3 R3 0.00418 0.00371 -0.00003 0.01021 4 R4 0.00310 0.00237 0.00000 0.01400 5 R5 -0.05298 0.17204 -0.00030 0.01447 6 R6 0.00007 -0.02010 0.00000 0.01979 7 R7 0.58425 -0.52379 0.00000 0.04094 8 R8 -0.00401 0.00645 -0.00041 0.04467 9 R9 -0.00293 0.00254 0.00000 0.05272 10 R10 -0.05298 0.17204 0.00000 0.06256 11 R11 -0.00293 0.00254 0.00009 0.06272 12 R12 -0.00401 0.00645 0.00000 0.06418 13 R13 0.05331 -0.17378 0.00000 0.06597 14 R14 0.00007 -0.02010 0.00025 0.06763 15 R15 0.00310 0.00237 -0.00013 0.07346 16 R16 0.00418 0.00371 0.00000 0.07867 17 A1 0.10898 -0.11936 -0.00023 0.08204 18 A2 -0.04472 0.04246 0.00000 0.08277 19 A3 -0.01470 0.03079 -0.00012 0.08288 20 A4 0.04290 -0.00504 0.00000 0.08666 21 A5 0.00149 -0.05230 -0.00008 0.09699 22 A6 -0.02106 0.01855 0.00000 0.10056 23 A7 0.00025 0.05484 0.00000 0.14997 24 A8 -0.00691 -0.02397 0.00006 0.15011 25 A9 0.00694 -0.01805 0.00000 0.15911 26 A10 -0.11084 0.07668 -0.00044 0.17262 27 A11 0.04347 -0.03832 0.00000 0.19220 28 A12 0.01453 -0.00481 0.00174 0.28445 29 A13 -0.04297 0.00594 -0.00004 0.34424 30 A14 0.00082 0.01834 0.00000 0.34437 31 A15 0.02072 -0.00793 0.00000 0.34437 32 A16 -0.11084 0.07668 0.00003 0.34440 33 A17 0.00082 0.01834 0.00000 0.34441 34 A18 -0.04297 0.00594 0.00000 0.34441 35 A19 0.01453 -0.00481 -0.00023 0.34461 36 A20 0.04347 -0.03832 0.00006 0.34489 37 A21 0.02072 -0.00793 0.00000 0.34597 38 A22 0.00025 0.05484 -0.00133 0.37277 39 A23 0.00694 -0.01805 0.00000 0.38513 40 A24 -0.00691 -0.02397 0.00000 0.40691 41 A25 0.10898 -0.11936 0.00155 0.41798 42 A26 0.00149 -0.05230 -0.00069 0.47218 43 A27 0.04290 -0.00504 0.000001000.00000 44 A28 -0.01470 0.03079 0.000001000.00000 45 A29 -0.04472 0.04246 0.000001000.00000 46 A30 -0.02106 0.01855 0.000001000.00000 47 D1 0.05767 -0.03558 0.000001000.00000 48 D2 0.05542 -0.07057 0.000001000.00000 49 D3 0.16654 -0.10565 0.000001000.00000 50 D4 0.16428 -0.14065 0.000001000.00000 51 D5 -0.00404 0.08734 0.000001000.00000 52 D6 -0.00630 0.05235 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00334 0.00309 0.000001000.00000 55 D9 0.01272 -0.00331 0.000001000.00000 56 D10 -0.01272 0.00331 0.000001000.00000 57 D11 -0.01606 0.00640 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00334 -0.00309 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01606 -0.00640 0.000001000.00000 62 D16 0.05403 -0.06411 0.000001000.00000 63 D17 0.16391 -0.10682 0.000001000.00000 64 D18 -0.00707 0.00245 0.000001000.00000 65 D19 0.05351 -0.03033 0.000001000.00000 66 D20 0.16339 -0.07304 0.000001000.00000 67 D21 -0.00760 0.03623 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00380 0.01362 0.000001000.00000 70 D24 0.01240 0.01023 0.000001000.00000 71 D25 -0.01240 -0.01023 0.000001000.00000 72 D26 -0.01620 0.00339 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00380 -0.01362 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01620 -0.00339 0.000001000.00000 77 D31 -0.05403 0.06411 0.000001000.00000 78 D32 -0.05351 0.03033 0.000001000.00000 79 D33 0.00707 -0.00245 0.000001000.00000 80 D34 0.00760 -0.03623 0.000001000.00000 81 D35 -0.16391 0.10682 0.000001000.00000 82 D36 -0.16339 0.07304 0.000001000.00000 83 D37 -0.05767 0.03558 0.000001000.00000 84 D38 0.00404 -0.08734 0.000001000.00000 85 D39 -0.16654 0.10565 0.000001000.00000 86 D40 -0.05542 0.07057 0.000001000.00000 87 D41 0.00630 -0.05235 0.000001000.00000 88 D42 -0.16428 0.14065 0.000001000.00000 RFO step: Lambda0=1.396683896D-06 Lambda=-3.58617470D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00259156 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 ClnCor: largest displacement from symmetrization is 6.00D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61087 0.00078 0.00000 0.00103 0.00103 2.61190 R2 4.03357 -0.00009 0.00000 0.00284 0.00284 4.03641 R3 2.02930 0.00010 0.00000 0.00017 0.00017 2.02947 R4 2.03015 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R5 2.60974 -0.00020 0.00000 0.00013 0.00013 2.60987 R6 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R7 4.04570 0.00070 0.00000 0.00302 0.00302 4.04872 R8 2.02930 0.00010 0.00000 0.00016 0.00016 2.02946 R9 2.03012 -0.00014 0.00000 -0.00037 -0.00037 2.02975 R10 2.60974 -0.00020 0.00000 0.00013 0.00013 2.60987 R11 2.03012 -0.00014 0.00000 -0.00037 -0.00037 2.02975 R12 2.02930 0.00010 0.00000 0.00016 0.00016 2.02946 R13 2.61087 0.00078 0.00000 0.00103 0.00103 2.61190 R14 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R15 2.03015 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R16 2.02930 0.00010 0.00000 0.00017 0.00017 2.02947 A1 1.80559 -0.00012 0.00000 -0.00211 -0.00210 1.80349 A2 2.08840 0.00002 0.00000 0.00086 0.00085 2.08925 A3 2.07264 0.00000 0.00000 0.00053 0.00053 2.07317 A4 1.76507 0.00015 0.00000 -0.00205 -0.00205 1.76302 A5 1.59572 0.00003 0.00000 0.00075 0.00075 1.59647 A6 2.00161 -0.00005 0.00000 0.00042 0.00042 2.00203 A7 2.11892 0.00109 0.00000 0.00287 0.00287 2.12179 A8 2.05399 -0.00054 0.00000 -0.00176 -0.00176 2.05223 A9 2.05304 -0.00058 0.00000 -0.00142 -0.00142 2.05162 A10 1.80331 -0.00019 0.00000 -0.00206 -0.00206 1.80125 A11 2.08624 0.00013 0.00000 0.00211 0.00211 2.08836 A12 2.07834 -0.00013 0.00000 -0.00114 -0.00115 2.07719 A13 1.75383 0.00050 0.00000 0.00199 0.00199 1.75582 A14 1.60007 -0.00027 0.00000 -0.00210 -0.00210 1.59796 A15 2.00311 -0.00003 0.00000 0.00003 0.00003 2.00314 A16 1.80331 -0.00019 0.00000 -0.00206 -0.00206 1.80125 A17 1.60007 -0.00027 0.00000 -0.00210 -0.00210 1.59796 A18 1.75383 0.00050 0.00000 0.00199 0.00199 1.75582 A19 2.07834 -0.00013 0.00000 -0.00114 -0.00115 2.07719 A20 2.08624 0.00013 0.00000 0.00211 0.00211 2.08836 A21 2.00311 -0.00003 0.00000 0.00003 0.00003 2.00314 A22 2.11892 0.00109 0.00000 0.00287 0.00287 2.12179 A23 2.05304 -0.00058 0.00000 -0.00142 -0.00142 2.05162 A24 2.05399 -0.00054 0.00000 -0.00176 -0.00176 2.05223 A25 1.80559 -0.00012 0.00000 -0.00211 -0.00210 1.80349 A26 1.59572 0.00003 0.00000 0.00075 0.00075 1.59647 A27 1.76507 0.00015 0.00000 -0.00205 -0.00205 1.76302 A28 2.07264 0.00000 0.00000 0.00053 0.00053 2.07317 A29 2.08840 0.00002 0.00000 0.00086 0.00085 2.08925 A30 2.00161 -0.00005 0.00000 0.00042 0.00042 2.00203 D1 1.13335 -0.00027 0.00000 0.00274 0.00274 1.13609 D2 -1.64275 -0.00002 0.00000 0.00402 0.00402 -1.63872 D3 3.07738 -0.00015 0.00000 -0.00089 -0.00089 3.07649 D4 0.30128 0.00010 0.00000 0.00040 0.00040 0.30168 D5 -0.59862 -0.00023 0.00000 0.00293 0.00293 -0.59570 D6 2.90847 0.00002 0.00000 0.00421 0.00421 2.91268 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09524 0.00001 0.00000 -0.00042 -0.00042 -2.09565 D9 2.17193 0.00004 0.00000 -0.00077 -0.00077 2.17117 D10 -2.17193 -0.00004 0.00000 0.00077 0.00077 -2.17117 D11 2.01601 -0.00003 0.00000 0.00035 0.00035 2.01637 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09524 -0.00001 0.00000 0.00042 0.00042 2.09565 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01601 0.00003 0.00000 -0.00035 -0.00035 -2.01637 D16 -1.13219 0.00030 0.00000 -0.00277 -0.00277 -1.13496 D17 -3.05963 -0.00026 0.00000 -0.00479 -0.00479 -3.06442 D18 0.60549 -0.00018 0.00000 -0.00689 -0.00689 0.59859 D19 1.64410 0.00006 0.00000 -0.00412 -0.00412 1.63998 D20 -0.28334 -0.00050 0.00000 -0.00614 -0.00614 -0.28948 D21 -2.90141 -0.00042 0.00000 -0.00825 -0.00824 -2.90966 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10205 -0.00025 0.00000 -0.00216 -0.00215 2.09990 D24 -2.16397 -0.00028 0.00000 -0.00235 -0.00234 -2.16631 D25 2.16397 0.00028 0.00000 0.00235 0.00234 2.16631 D26 -2.01717 0.00003 0.00000 0.00019 0.00019 -2.01698 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10205 0.00025 0.00000 0.00216 0.00215 -2.09990 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01717 -0.00003 0.00000 -0.00019 -0.00019 2.01698 D31 1.13219 -0.00030 0.00000 0.00277 0.00277 1.13496 D32 -1.64410 -0.00006 0.00000 0.00412 0.00412 -1.63998 D33 -0.60549 0.00018 0.00000 0.00689 0.00689 -0.59859 D34 2.90141 0.00042 0.00000 0.00825 0.00824 2.90966 D35 3.05963 0.00026 0.00000 0.00479 0.00479 3.06442 D36 0.28334 0.00050 0.00000 0.00614 0.00614 0.28948 D37 -1.13335 0.00027 0.00000 -0.00274 -0.00274 -1.13609 D38 0.59862 0.00023 0.00000 -0.00293 -0.00293 0.59570 D39 -3.07738 0.00015 0.00000 0.00089 0.00089 -3.07649 D40 1.64275 0.00002 0.00000 -0.00402 -0.00402 1.63872 D41 -2.90847 -0.00002 0.00000 -0.00421 -0.00421 -2.91268 D42 -0.30128 -0.00010 0.00000 -0.00040 -0.00040 -0.30168 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.009762 0.001800 NO RMS Displacement 0.002592 0.001200 NO Predicted change in Energy=-1.723807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642261 2.722831 -0.069092 2 6 0 1.395718 1.564382 -0.094843 3 6 0 0.875247 0.373589 -0.562300 4 6 0 -0.670446 -0.073715 0.852271 5 6 0 -0.605162 0.985354 1.736299 6 6 0 -0.898733 2.276887 1.341177 7 1 0 1.056614 3.617838 0.355928 8 1 0 2.252238 1.512309 0.555080 9 1 0 -0.005409 0.858976 2.621209 10 1 0 -1.660348 2.430353 0.599259 11 1 0 -0.780424 3.086223 2.037127 12 1 0 -0.079564 2.887810 -0.847424 13 1 0 1.463238 -0.523104 -0.502593 14 1 0 0.168990 0.395621 -1.371249 15 1 0 -1.418804 -0.063866 0.081851 16 1 0 -0.367535 -1.052905 1.172873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382159 0.000000 3 C 2.411737 1.381085 0.000000 4 C 3.223783 2.801682 2.142489 0.000000 5 C 2.798986 2.773423 2.801682 1.381085 0.000000 6 C 2.135974 2.798986 3.223783 2.411737 1.382159 7 H 1.073950 2.129522 3.376564 4.105686 3.405421 8 H 2.108787 1.076447 2.107446 3.338545 3.136510 9 H 3.336338 3.136510 3.338545 2.107446 1.076447 10 H 2.415417 3.251341 3.465362 2.704491 2.119976 11 H 2.567537 3.405421 4.105686 3.376564 2.129522 12 H 1.074267 2.119976 2.704491 3.465362 3.251341 13 H 3.376095 2.128008 1.073944 2.567142 3.400935 14 H 2.708413 2.121338 1.074097 2.422595 3.256371 15 H 3.469359 3.256371 2.422595 1.074097 2.121338 16 H 4.101018 3.400935 2.567142 1.073944 2.128008 6 7 8 9 10 6 C 0.000000 7 H 2.567537 0.000000 8 H 3.336338 2.429492 0.000000 9 H 2.108787 3.724340 3.129330 0.000000 10 H 1.074267 2.975099 4.019090 3.048988 0.000000 11 H 1.073950 2.546322 3.724340 2.429492 1.808838 12 H 2.415417 1.808838 3.048988 4.019090 2.191127 13 H 4.101018 4.248505 2.425716 3.718226 4.437766 14 H 3.469359 3.762140 3.049207 4.023037 3.371870 15 H 2.708413 4.444970 4.023037 3.049207 2.558746 16 H 3.376095 4.950903 3.718226 2.425716 3.759452 11 12 13 14 15 11 H 0.000000 12 H 2.975099 0.000000 13 H 4.950903 3.759452 0.000000 14 H 4.444970 2.558746 1.809336 0.000000 15 H 3.762140 3.371870 2.976347 2.200844 0.000000 16 H 4.248505 4.437766 2.537638 2.976347 1.809336 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 0.179268 1.206077 1.067987 2 6 0 -0.415889 0.000023 1.386712 3 6 0 0.179268 -1.205657 1.071244 4 6 0 0.179268 -1.205657 -1.071244 5 6 0 -0.415889 0.000023 -1.386712 6 6 0 0.179268 1.206077 -1.067987 7 1 0 -0.337205 2.125059 1.273161 8 1 0 -1.477525 -0.000294 1.564665 9 1 0 -1.477525 -0.000294 -1.564665 10 1 0 1.250812 1.277380 -1.095563 11 1 0 -0.337205 2.125059 -1.273161 12 1 0 1.250812 1.277380 1.095563 13 1 0 -0.342262 -2.123441 1.268819 14 1 0 1.250296 -1.281361 1.100422 15 1 0 1.250296 -1.281361 -1.100422 16 1 0 -0.342262 -2.123441 -1.268819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347799 3.7649587 2.3843006 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 228.9028548447 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000169 Ang= -0.02 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) = -231.602784133 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 -0.000377782 -0.000118252 0.000732093 2 6 0.000144548 -0.000253407 -0.001620227 3 6 0.001021187 0.000292605 0.000595595 4 6 0.000437416 0.000123669 0.001129844 5 6 -0.001473121 -0.000721539 -0.000139787 6 6 0.000748542 0.000207691 -0.000298683 7 1 0.000128583 -0.000034608 -0.000124901 8 1 -0.000350350 -0.000020454 0.000193562 9 1 0.000204917 0.000140233 -0.000314600 10 1 -0.000146229 0.000024648 0.000154089 11 1 -0.000113833 -0.000104759 0.000096950 12 1 0.000145362 0.000109030 -0.000112766 13 1 0.000192827 0.000140765 -0.000439286 14 1 -0.000229050 0.000079751 0.000157894 15 1 0.000135781 0.000185329 -0.000175988 16 1 -0.000468798 -0.000050701 0.000166213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620227 RMS 0.000476948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000929047 RMS 0.000221295 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 --- -0.22567 0.00584 0.01377 0.01404 0.01563 Eigenvalues --- 0.01980 0.04082 0.04108 0.05268 0.06264 Eigenvalues --- 0.06277 0.06413 0.06588 0.06766 0.07318 Eigenvalues --- 0.07866 0.08112 0.08271 0.08288 0.08664 Eigenvalues --- 0.09687 0.10053 0.14997 0.15011 0.15879 Eigenvalues --- 0.17979 0.19222 0.27444 0.34423 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34478 Eigenvalues --- 0.34499 0.34597 0.37126 0.38505 0.40695 Eigenvalues --- 0.41657 0.469761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.60075 -0.56451 0.17632 0.17632 -0.17425 R1 D4 D42 A25 A1 1 -0.17425 -0.13821 0.13821 -0.10843 -0.10843 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05328 -0.17425 -0.00084 -0.22567 2 R2 -0.58167 0.60075 0.00000 0.00584 3 R3 0.00417 0.00379 0.00032 0.01377 4 R4 0.00308 0.00243 0.00000 0.01404 5 R5 -0.05301 0.17632 0.00021 0.01563 6 R6 0.00006 -0.01839 0.00000 0.01980 7 R7 0.58402 -0.56451 0.00000 0.04082 8 R8 -0.00402 0.00678 -0.00024 0.04108 9 R9 -0.00294 0.00343 0.00000 0.05268 10 R10 -0.05301 0.17632 0.00000 0.06264 11 R11 -0.00294 0.00343 0.00001 0.06277 12 R12 -0.00402 0.00678 0.00000 0.06413 13 R13 0.05328 -0.17425 0.00000 0.06588 14 R14 0.00006 -0.01839 0.00006 0.06766 15 R15 0.00308 0.00243 -0.00009 0.07318 16 R16 0.00417 0.00379 0.00000 0.07866 17 A1 0.10912 -0.10843 -0.00015 0.08112 18 A2 -0.04437 0.03883 0.00000 0.08271 19 A3 -0.01456 0.02714 -0.00001 0.08288 20 A4 0.04292 0.00601 0.00000 0.08664 21 A5 0.00121 -0.05392 -0.00005 0.09687 22 A6 -0.02094 0.01444 0.00001 0.10053 23 A7 0.00018 0.04561 0.00000 0.14997 24 A8 -0.00689 -0.01862 0.00002 0.15011 25 A9 0.00693 -0.01507 0.00000 0.15879 26 A10 -0.11064 0.08918 -0.00056 0.17979 27 A11 0.04350 -0.04744 0.00000 0.19222 28 A12 0.01425 -0.00250 0.00098 0.27444 29 A13 -0.04287 0.00018 0.00000 0.34423 30 A14 0.00061 0.03127 0.00000 0.34437 31 A15 0.02062 -0.01047 0.00000 0.34437 32 A16 -0.11064 0.08918 -0.00001 0.34440 33 A17 0.00061 0.03127 0.00000 0.34441 34 A18 -0.04287 0.00018 0.00000 0.34441 35 A19 0.01425 -0.00250 0.00004 0.34478 36 A20 0.04350 -0.04744 -0.00006 0.34499 37 A21 0.02062 -0.01047 0.00000 0.34597 38 A22 0.00018 0.04561 -0.00044 0.37126 39 A23 0.00693 -0.01507 0.00000 0.38505 40 A24 -0.00689 -0.01862 0.00000 0.40695 41 A25 0.10912 -0.10843 0.00060 0.41657 42 A26 0.00121 -0.05392 -0.00123 0.46976 43 A27 0.04292 0.00601 0.000001000.00000 44 A28 -0.01456 0.02714 0.000001000.00000 45 A29 -0.04437 0.03883 0.000001000.00000 46 A30 -0.02094 0.01444 0.000001000.00000 47 D1 0.05721 -0.05500 0.000001000.00000 48 D2 0.05512 -0.08785 0.000001000.00000 49 D3 0.16637 -0.10536 0.000001000.00000 50 D4 0.16428 -0.13821 0.000001000.00000 51 D5 -0.00436 0.06461 0.000001000.00000 52 D6 -0.00646 0.03177 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00340 0.00540 0.000001000.00000 55 D9 0.01259 0.00215 0.000001000.00000 56 D10 -0.01259 -0.00215 0.000001000.00000 57 D11 -0.01599 0.00325 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00340 -0.00540 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01599 -0.00325 0.000001000.00000 62 D16 0.05423 -0.04527 0.000001000.00000 63 D17 0.16424 -0.08555 0.000001000.00000 64 D18 -0.00681 0.04468 0.000001000.00000 65 D19 0.05355 -0.01315 0.000001000.00000 66 D20 0.16356 -0.05343 0.000001000.00000 67 D21 -0.00749 0.07679 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00365 0.02144 0.000001000.00000 70 D24 0.01247 0.01763 0.000001000.00000 71 D25 -0.01247 -0.01763 0.000001000.00000 72 D26 -0.01613 0.00381 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00365 -0.02144 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01613 -0.00381 0.000001000.00000 77 D31 -0.05423 0.04527 0.000001000.00000 78 D32 -0.05355 0.01315 0.000001000.00000 79 D33 0.00681 -0.04468 0.000001000.00000 80 D34 0.00749 -0.07679 0.000001000.00000 81 D35 -0.16424 0.08555 0.000001000.00000 82 D36 -0.16356 0.05343 0.000001000.00000 83 D37 -0.05721 0.05500 0.000001000.00000 84 D38 0.00436 -0.06461 0.000001000.00000 85 D39 -0.16637 0.10536 0.000001000.00000 86 D40 -0.05512 0.08785 0.000001000.00000 87 D41 0.00646 -0.03177 0.000001000.00000 88 D42 -0.16428 0.13821 0.000001000.00000 RFO step: Lambda0=3.148029368D-06 Lambda=-2.21805634D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225712 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 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 2.61190 0.00003 0.00000 -0.00140 -0.00140 2.61050 R2 4.03641 0.00001 0.00000 0.00998 0.00998 4.04639 R3 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 R4 2.03007 0.00000 0.00000 0.00005 0.00005 2.03013 R5 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60907 R6 2.03419 -0.00016 0.00000 0.00013 0.00013 2.03432 R7 4.04872 0.00093 0.00000 0.00474 0.00474 4.05346 R8 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R9 2.02975 0.00003 0.00000 0.00026 0.00026 2.03001 R10 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60907 R11 2.02975 0.00003 0.00000 0.00026 0.00026 2.03001 R12 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R13 2.61190 0.00003 0.00000 -0.00140 -0.00140 2.61050 R14 2.03419 -0.00016 0.00000 0.00013 0.00013 2.03432 R15 2.03007 0.00000 0.00000 0.00005 0.00005 2.03013 R16 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 A1 1.80349 0.00014 0.00000 -0.00119 -0.00119 1.80230 A2 2.08925 -0.00013 0.00000 -0.00029 -0.00030 2.08896 A3 2.07317 0.00000 0.00000 0.00121 0.00121 2.07438 A4 1.76302 0.00017 0.00000 -0.00186 -0.00186 1.76116 A5 1.59647 -0.00005 0.00000 -0.00053 -0.00053 1.59594 A6 2.00203 0.00000 0.00000 0.00099 0.00099 2.00302 A7 2.12179 0.00031 0.00000 0.00041 0.00041 2.12220 A8 2.05223 -0.00020 0.00000 -0.00105 -0.00106 2.05118 A9 2.05162 -0.00018 0.00000 -0.00021 -0.00021 2.05141 A10 1.80125 0.00003 0.00000 -0.00021 -0.00021 1.80104 A11 2.08836 -0.00003 0.00000 0.00083 0.00082 2.08918 A12 2.07719 -0.00006 0.00000 -0.00082 -0.00083 2.07636 A13 1.75582 0.00040 0.00000 0.00317 0.00317 1.75899 A14 1.59796 -0.00029 0.00000 -0.00385 -0.00386 1.59411 A15 2.00314 0.00002 0.00000 0.00034 0.00034 2.00349 A16 1.80125 0.00003 0.00000 -0.00021 -0.00021 1.80104 A17 1.59796 -0.00029 0.00000 -0.00385 -0.00386 1.59411 A18 1.75582 0.00040 0.00000 0.00317 0.00317 1.75899 A19 2.07719 -0.00006 0.00000 -0.00082 -0.00083 2.07636 A20 2.08836 -0.00003 0.00000 0.00083 0.00082 2.08918 A21 2.00314 0.00002 0.00000 0.00034 0.00034 2.00349 A22 2.12179 0.00031 0.00000 0.00041 0.00041 2.12220 A23 2.05162 -0.00018 0.00000 -0.00021 -0.00021 2.05141 A24 2.05223 -0.00020 0.00000 -0.00105 -0.00106 2.05118 A25 1.80349 0.00014 0.00000 -0.00119 -0.00119 1.80230 A26 1.59647 -0.00005 0.00000 -0.00053 -0.00053 1.59594 A27 1.76302 0.00017 0.00000 -0.00186 -0.00186 1.76116 A28 2.07317 0.00000 0.00000 0.00121 0.00121 2.07438 A29 2.08925 -0.00013 0.00000 -0.00029 -0.00030 2.08896 A30 2.00203 0.00000 0.00000 0.00099 0.00099 2.00302 D1 1.13609 -0.00032 0.00000 0.00099 0.00099 1.13708 D2 -1.63872 -0.00005 0.00000 0.00364 0.00364 -1.63509 D3 3.07649 -0.00007 0.00000 -0.00230 -0.00230 3.07419 D4 0.30168 0.00020 0.00000 0.00034 0.00034 0.30202 D5 -0.59570 -0.00035 0.00000 0.00193 0.00193 -0.59376 D6 2.91268 -0.00008 0.00000 0.00458 0.00458 2.91726 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09565 -0.00001 0.00000 -0.00091 -0.00091 -2.09656 D9 2.17117 -0.00001 0.00000 -0.00158 -0.00158 2.16959 D10 -2.17117 0.00001 0.00000 0.00158 0.00158 -2.16959 D11 2.01637 0.00000 0.00000 0.00067 0.00067 2.01703 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09565 0.00001 0.00000 0.00091 0.00091 2.09656 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01637 0.00000 0.00000 -0.00067 -0.00067 -2.01703 D16 -1.13496 0.00038 0.00000 -0.00148 -0.00148 -1.13644 D17 -3.06442 -0.00012 0.00000 -0.00566 -0.00566 -3.07007 D18 0.59859 0.00003 0.00000 -0.00647 -0.00647 0.59213 D19 1.63998 0.00011 0.00000 -0.00430 -0.00430 1.63568 D20 -0.28948 -0.00039 0.00000 -0.00847 -0.00847 -0.29795 D21 -2.90966 -0.00024 0.00000 -0.00929 -0.00928 -2.91894 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09990 -0.00014 0.00000 -0.00200 -0.00200 2.09790 D24 -2.16631 -0.00014 0.00000 -0.00213 -0.00213 -2.16844 D25 2.16631 0.00014 0.00000 0.00213 0.00213 2.16844 D26 -2.01698 0.00000 0.00000 0.00012 0.00013 -2.01685 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09990 0.00014 0.00000 0.00200 0.00200 -2.09790 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01698 0.00000 0.00000 -0.00012 -0.00013 2.01685 D31 1.13496 -0.00038 0.00000 0.00148 0.00148 1.13644 D32 -1.63998 -0.00011 0.00000 0.00430 0.00430 -1.63568 D33 -0.59859 -0.00003 0.00000 0.00647 0.00647 -0.59213 D34 2.90966 0.00024 0.00000 0.00929 0.00928 2.91894 D35 3.06442 0.00012 0.00000 0.00566 0.00566 3.07007 D36 0.28948 0.00039 0.00000 0.00847 0.00847 0.29795 D37 -1.13609 0.00032 0.00000 -0.00099 -0.00099 -1.13708 D38 0.59570 0.00035 0.00000 -0.00193 -0.00193 0.59376 D39 -3.07649 0.00007 0.00000 0.00230 0.00230 -3.07419 D40 1.63872 0.00005 0.00000 -0.00364 -0.00364 1.63509 D41 -2.91268 0.00008 0.00000 -0.00458 -0.00458 -2.91726 D42 -0.30168 -0.00020 0.00000 -0.00034 -0.00034 -0.30202 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.007617 0.001800 NO RMS Displacement 0.002257 0.001200 NO Predicted change in Energy=-9.524290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643806 2.722689 -0.071448 2 6 0 1.396382 1.564513 -0.095394 3 6 0 0.876695 0.373758 -0.562563 4 6 0 -0.670808 -0.074069 0.853663 5 6 0 -0.605752 0.985122 1.736897 6 6 0 -0.900998 2.275643 1.342309 7 1 0 1.057399 3.616980 0.355519 8 1 0 2.250348 1.512540 0.558004 9 1 0 -0.002616 0.860562 2.619846 10 1 0 -1.662242 2.429464 0.600042 11 1 0 -0.780587 3.085091 2.037586 12 1 0 -0.078472 2.887786 -0.849374 13 1 0 1.465812 -0.522267 -0.506448 14 1 0 0.167058 0.396518 -1.368710 15 1 0 -1.416577 -0.061765 0.080583 16 1 0 -0.371565 -1.053980 1.175061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381418 0.000000 3 C 2.410998 1.380659 0.000000 4 C 3.225818 2.803379 2.144997 0.000000 5 C 2.801901 2.775162 2.803379 1.380659 0.000000 6 C 2.141256 2.801901 3.225818 2.410998 1.381418 7 H 1.073832 2.128580 3.375503 4.105934 3.406018 8 H 2.107522 1.076517 2.106993 3.337348 3.134528 9 H 3.335932 3.134528 3.337348 2.106993 1.076517 10 H 2.419657 3.253760 3.467533 2.704615 2.120079 11 H 2.570653 3.406018 4.105934 3.375503 2.128580 12 H 1.074296 2.120079 2.704615 3.467533 3.253760 13 H 3.375598 2.128013 1.073810 2.572145 3.405319 14 H 2.705781 2.120562 1.074233 2.421242 3.253995 15 H 3.467200 3.253995 2.421242 1.074233 2.120562 16 H 4.104631 3.405319 2.572145 1.073810 2.128013 6 7 8 9 10 6 C 0.000000 7 H 2.570653 0.000000 8 H 3.335932 2.427508 0.000000 9 H 2.107522 3.721378 3.122837 0.000000 10 H 1.074296 2.977656 4.018816 3.048839 0.000000 11 H 1.073832 2.547636 3.721378 2.427508 1.809336 12 H 2.419657 1.809336 3.048839 4.018816 2.195266 13 H 4.104631 4.247724 2.426725 3.720512 4.440919 14 H 3.467200 3.759927 3.049234 4.019043 3.369747 15 H 2.705781 4.441769 4.019043 3.049234 2.556640 16 H 3.375598 4.952924 3.720512 2.426725 3.759106 11 12 13 14 15 11 H 0.000000 12 H 2.977656 0.000000 13 H 4.952924 3.759106 0.000000 14 H 4.441769 2.556640 1.809537 0.000000 15 H 3.759927 3.369747 2.977387 2.195079 0.000000 16 H 4.247724 4.440919 2.546792 2.977387 1.809537 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 0.179234 1.205601 1.070628 2 6 0 -0.415891 -0.000088 1.387581 3 6 0 0.179234 -1.205397 1.072498 4 6 0 0.179234 -1.205397 -1.072498 5 6 0 -0.415891 -0.000088 -1.387581 6 6 0 0.179234 1.205601 -1.070628 7 1 0 -0.338726 2.124049 1.273818 8 1 0 -1.478279 0.000019 1.561419 9 1 0 -1.478279 0.000019 -1.561419 10 1 0 1.250762 1.277774 -1.097633 11 1 0 -0.338726 2.124049 -1.273818 12 1 0 1.250762 1.277774 1.097633 13 1 0 -0.339875 -2.123675 1.273396 14 1 0 1.250658 -1.278866 1.097540 15 1 0 1.250658 -1.278866 -1.097540 16 1 0 -0.339875 -2.123675 -1.273396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370539 3.7575404 2.3820468 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 228.8595392719 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000169 Ang= -0.02 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) = -231.602792492 A.U. after 10 cycles NFock= 10 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 -0.000593402 0.000144072 0.000823992 2 6 0.000184428 -0.000157914 -0.000895966 3 6 0.000337551 -0.000134333 0.000383617 4 6 0.000392095 -0.000118549 0.000333699 5 6 -0.000813542 -0.000446713 0.000017345 6 6 0.000765902 0.000537437 -0.000420001 7 1 0.000082091 0.000079258 -0.000153847 8 1 -0.000153991 -0.000011405 -0.000099575 9 1 -0.000085117 0.000008526 -0.000162607 10 1 -0.000077131 0.000029049 0.000169742 11 1 -0.000173804 0.000005206 0.000080340 12 1 0.000156117 0.000096548 -0.000043720 13 1 0.000100386 0.000004620 -0.000225139 14 1 0.000103725 0.000041924 0.000012134 15 1 -0.000005319 0.000010368 0.000111928 16 1 -0.000219987 -0.000088092 0.000068056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895966 RMS 0.000314391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499827 RMS 0.000153791 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 --- -0.21973 0.00584 0.01406 0.01538 0.01982 Eigenvalues --- 0.02669 0.03782 0.04074 0.05261 0.06233 Eigenvalues --- 0.06274 0.06411 0.06580 0.06674 0.07284 Eigenvalues --- 0.07862 0.07881 0.08272 0.08273 0.08670 Eigenvalues --- 0.09697 0.10036 0.14985 0.14986 0.15423 Eigenvalues --- 0.15866 0.19219 0.24239 0.34421 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34486 Eigenvalues --- 0.34495 0.34597 0.36449 0.38513 0.40699 Eigenvalues --- 0.40860 0.451211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.62414 -0.54870 -0.18068 -0.18068 0.17272 R13 D4 D42 A1 A25 1 0.17272 0.11631 -0.11631 0.10573 0.10573 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05322 0.17272 0.00061 -0.21973 2 R2 -0.58227 -0.54870 0.00000 0.00584 3 R3 0.00413 -0.00419 0.00000 0.01406 4 R4 0.00304 -0.00249 0.00012 0.01538 5 R5 -0.05310 -0.18068 0.00000 0.01982 6 R6 0.00003 0.01827 -0.00002 0.02669 7 R7 0.58334 0.62414 -0.00015 0.03782 8 R8 -0.00406 -0.00738 0.00000 0.04074 9 R9 -0.00298 -0.00350 0.00000 0.05261 10 R10 -0.05310 -0.18068 -0.00001 0.06233 11 R11 -0.00298 -0.00350 0.00000 0.06274 12 R12 -0.00406 -0.00738 0.00000 0.06411 13 R13 0.05322 0.17272 0.00000 0.06580 14 R14 0.00003 0.01827 0.00020 0.06674 15 R15 0.00304 -0.00249 -0.00003 0.07284 16 R16 0.00413 -0.00419 0.00000 0.07862 17 A1 0.10957 0.10573 -0.00015 0.07881 18 A2 -0.04407 -0.04020 -0.00008 0.08272 19 A3 -0.01436 -0.01984 0.00000 0.08273 20 A4 0.04290 -0.01157 0.00000 0.08670 21 A5 0.00071 0.04442 0.00003 0.09697 22 A6 -0.02079 -0.01062 0.00002 0.10036 23 A7 0.00007 -0.03265 0.00000 0.14985 24 A8 -0.00688 0.01310 0.00011 0.14986 25 A9 0.00691 0.01193 0.00048 0.15423 26 A10 -0.11026 -0.09327 0.00000 0.15866 27 A11 0.04372 0.05268 0.00000 0.19219 28 A12 0.01400 -0.00050 0.00089 0.24239 29 A13 -0.04279 0.01690 -0.00002 0.34421 30 A14 0.00011 -0.05241 0.00000 0.34437 31 A15 0.02054 0.01158 0.00000 0.34437 32 A16 -0.11026 -0.09327 -0.00001 0.34440 33 A17 0.00011 -0.05241 0.00000 0.34441 34 A18 -0.04279 0.01690 0.00000 0.34441 35 A19 0.01400 -0.00050 -0.00013 0.34486 36 A20 0.04372 0.05268 0.00005 0.34495 37 A21 0.02054 0.01158 0.00000 0.34597 38 A22 0.00007 -0.03265 -0.00053 0.36449 39 A23 0.00691 0.01193 0.00000 0.38513 40 A24 -0.00688 0.01310 0.00000 0.40699 41 A25 0.10957 0.10573 -0.00042 0.40860 42 A26 0.00071 0.04442 0.00030 0.45121 43 A27 0.04290 -0.01157 0.000001000.00000 44 A28 -0.01436 -0.01984 0.000001000.00000 45 A29 -0.04407 -0.04020 0.000001000.00000 46 A30 -0.02079 -0.01062 0.000001000.00000 47 D1 0.05642 0.05528 0.000001000.00000 48 D2 0.05471 0.07552 0.000001000.00000 49 D3 0.16583 0.09607 0.000001000.00000 50 D4 0.16412 0.11631 0.000001000.00000 51 D5 -0.00504 -0.05401 0.000001000.00000 52 D6 -0.00676 -0.03377 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00343 -0.00965 0.000001000.00000 55 D9 0.01257 -0.00739 0.000001000.00000 56 D10 -0.01257 0.00739 0.000001000.00000 57 D11 -0.01601 -0.00226 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00343 0.00965 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01601 0.00226 0.000001000.00000 62 D16 0.05506 0.04566 0.000001000.00000 63 D17 0.16488 0.06526 0.000001000.00000 64 D18 -0.00617 -0.07254 0.000001000.00000 65 D19 0.05399 0.02565 0.000001000.00000 66 D20 0.16381 0.04525 0.000001000.00000 67 D21 -0.00724 -0.09255 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00343 -0.03068 0.000001000.00000 70 D24 0.01264 -0.02849 0.000001000.00000 71 D25 -0.01264 0.02849 0.000001000.00000 72 D26 -0.01607 -0.00219 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00343 0.03068 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01607 0.00219 0.000001000.00000 77 D31 -0.05506 -0.04566 0.000001000.00000 78 D32 -0.05399 -0.02565 0.000001000.00000 79 D33 0.00617 0.07254 0.000001000.00000 80 D34 0.00724 0.09255 0.000001000.00000 81 D35 -0.16488 -0.06526 0.000001000.00000 82 D36 -0.16381 -0.04525 0.000001000.00000 83 D37 -0.05642 -0.05528 0.000001000.00000 84 D38 0.00504 0.05401 0.000001000.00000 85 D39 -0.16583 -0.09607 0.000001000.00000 86 D40 -0.05471 -0.07552 0.000001000.00000 87 D41 0.00676 0.03377 0.000001000.00000 88 D42 -0.16412 -0.11631 0.000001000.00000 RFO step: Lambda0=1.693107118D-06 Lambda=-8.74752331D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146846 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61050 0.00043 0.00000 0.00028 0.00028 2.61078 R2 4.04639 -0.00020 0.00000 0.00033 0.00033 4.04672 R3 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 R4 2.03013 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R5 2.60907 -0.00007 0.00000 0.00069 0.00069 2.60975 R6 2.03432 -0.00018 0.00000 -0.00015 -0.00015 2.03417 R7 4.05346 0.00050 0.00000 -0.00152 -0.00152 4.05194 R8 2.02921 0.00004 0.00000 0.00012 0.00012 2.02933 R9 2.03001 -0.00008 0.00000 -0.00014 -0.00014 2.02987 R10 2.60907 -0.00007 0.00000 0.00069 0.00069 2.60975 R11 2.03001 -0.00008 0.00000 -0.00014 -0.00014 2.02987 R12 2.02921 0.00004 0.00000 0.00012 0.00012 2.02933 R13 2.61050 0.00043 0.00000 0.00028 0.00028 2.61078 R14 2.03432 -0.00018 0.00000 -0.00015 -0.00015 2.03417 R15 2.03013 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R16 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 A1 1.80230 0.00006 0.00000 0.00041 0.00041 1.80271 A2 2.08896 -0.00005 0.00000 -0.00009 -0.00009 2.08886 A3 2.07438 -0.00001 0.00000 0.00021 0.00021 2.07459 A4 1.76116 0.00017 0.00000 0.00079 0.00079 1.76195 A5 1.59594 -0.00003 0.00000 -0.00068 -0.00068 1.59526 A6 2.00302 -0.00005 0.00000 -0.00041 -0.00041 2.00261 A7 2.12220 0.00040 0.00000 0.00128 0.00128 2.12348 A8 2.05118 -0.00019 0.00000 -0.00038 -0.00038 2.05080 A9 2.05141 -0.00023 0.00000 -0.00051 -0.00051 2.05090 A10 1.80104 -0.00003 0.00000 0.00074 0.00074 1.80177 A11 2.08918 0.00001 0.00000 0.00007 0.00007 2.08925 A12 2.07636 -0.00006 0.00000 -0.00068 -0.00068 2.07568 A13 1.75899 0.00025 0.00000 0.00178 0.00178 1.76078 A14 1.59411 -0.00006 0.00000 -0.00033 -0.00033 1.59378 A15 2.00349 -0.00002 0.00000 -0.00054 -0.00055 2.00294 A16 1.80104 -0.00003 0.00000 0.00074 0.00074 1.80177 A17 1.59411 -0.00006 0.00000 -0.00033 -0.00033 1.59378 A18 1.75899 0.00025 0.00000 0.00178 0.00178 1.76078 A19 2.07636 -0.00006 0.00000 -0.00068 -0.00068 2.07568 A20 2.08918 0.00001 0.00000 0.00007 0.00007 2.08925 A21 2.00349 -0.00002 0.00000 -0.00054 -0.00055 2.00294 A22 2.12220 0.00040 0.00000 0.00128 0.00128 2.12348 A23 2.05141 -0.00023 0.00000 -0.00051 -0.00051 2.05090 A24 2.05118 -0.00019 0.00000 -0.00038 -0.00038 2.05080 A25 1.80230 0.00006 0.00000 0.00041 0.00041 1.80271 A26 1.59594 -0.00003 0.00000 -0.00068 -0.00068 1.59526 A27 1.76116 0.00017 0.00000 0.00079 0.00079 1.76195 A28 2.07438 -0.00001 0.00000 0.00021 0.00021 2.07459 A29 2.08896 -0.00005 0.00000 -0.00009 -0.00009 2.08886 A30 2.00302 -0.00005 0.00000 -0.00041 -0.00041 2.00261 D1 1.13708 -0.00023 0.00000 -0.00197 -0.00197 1.13511 D2 -1.63509 -0.00009 0.00000 -0.00304 -0.00304 -1.63812 D3 3.07419 0.00001 0.00000 -0.00075 -0.00075 3.07344 D4 0.30202 0.00015 0.00000 -0.00182 -0.00182 0.30021 D5 -0.59376 -0.00023 0.00000 -0.00148 -0.00148 -0.59524 D6 2.91726 -0.00009 0.00000 -0.00254 -0.00254 2.91471 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09656 0.00001 0.00000 -0.00009 -0.00009 -2.09665 D9 2.16959 0.00004 0.00000 0.00039 0.00039 2.16998 D10 -2.16959 -0.00004 0.00000 -0.00039 -0.00039 -2.16998 D11 2.01703 -0.00003 0.00000 -0.00048 -0.00048 2.01656 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09656 -0.00001 0.00000 0.00009 0.00009 2.09665 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01703 0.00003 0.00000 0.00048 0.00048 -2.01656 D16 -1.13644 0.00027 0.00000 0.00180 0.00181 -1.13463 D17 -3.07007 -0.00002 0.00000 -0.00096 -0.00096 -3.07103 D18 0.59213 0.00016 0.00000 0.00163 0.00163 0.59376 D19 1.63568 0.00014 0.00000 0.00289 0.00290 1.63857 D20 -0.29795 -0.00016 0.00000 0.00013 0.00013 -0.29783 D21 -2.91894 0.00002 0.00000 0.00272 0.00272 -2.91622 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09790 -0.00009 0.00000 -0.00068 -0.00068 2.09722 D24 -2.16844 -0.00010 0.00000 -0.00110 -0.00110 -2.16954 D25 2.16844 0.00010 0.00000 0.00110 0.00110 2.16954 D26 -2.01685 0.00001 0.00000 0.00042 0.00042 -2.01643 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09790 0.00009 0.00000 0.00068 0.00068 -2.09722 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01685 -0.00001 0.00000 -0.00042 -0.00042 2.01643 D31 1.13644 -0.00027 0.00000 -0.00180 -0.00181 1.13463 D32 -1.63568 -0.00014 0.00000 -0.00289 -0.00290 -1.63857 D33 -0.59213 -0.00016 0.00000 -0.00163 -0.00163 -0.59376 D34 2.91894 -0.00002 0.00000 -0.00272 -0.00272 2.91622 D35 3.07007 0.00002 0.00000 0.00096 0.00096 3.07103 D36 0.29795 0.00016 0.00000 -0.00013 -0.00013 0.29783 D37 -1.13708 0.00023 0.00000 0.00197 0.00197 -1.13511 D38 0.59376 0.00023 0.00000 0.00148 0.00148 0.59524 D39 -3.07419 -0.00001 0.00000 0.00075 0.00075 -3.07344 D40 1.63509 0.00009 0.00000 0.00304 0.00304 1.63812 D41 -2.91726 0.00009 0.00000 0.00254 0.00254 -2.91471 D42 -0.30202 -0.00015 0.00000 0.00182 0.00182 -0.30021 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.006774 0.001800 NO RMS Displacement 0.001468 0.001200 NO Predicted change in Energy=-3.528213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643924 2.723236 -0.071280 2 6 0 1.396267 1.564757 -0.096458 3 6 0 0.876787 0.372902 -0.562124 4 6 0 -0.670136 -0.074757 0.853571 5 6 0 -0.606835 0.985086 1.736718 6 6 0 -0.901008 2.276153 1.342593 7 1 0 1.058412 3.617337 0.355334 8 1 0 2.251947 1.513510 0.554617 9 1 0 -0.006200 0.860032 2.621203 10 1 0 -1.661740 2.431099 0.600138 11 1 0 -0.780913 3.085061 2.038626 12 1 0 -0.078895 2.889153 -0.848433 13 1 0 1.467165 -0.522447 -0.507286 14 1 0 0.167004 0.395105 -1.368063 15 1 0 -1.415532 -0.062861 0.080225 16 1 0 -0.372365 -1.054782 1.176194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381567 0.000000 3 C 2.412307 1.381022 0.000000 4 C 3.226588 2.803672 2.144193 0.000000 5 C 2.802574 2.776503 2.803672 1.381022 0.000000 6 C 2.141433 2.802574 3.226588 2.412307 1.381567 7 H 1.073879 2.128696 3.376548 4.107027 3.407347 8 H 2.107350 1.076436 2.106932 3.339241 3.138348 9 H 3.338212 3.138348 3.339241 2.106932 1.076436 10 H 2.419139 3.253798 3.468594 2.706810 2.120282 11 H 2.571533 3.407347 4.107027 3.376548 2.128696 12 H 1.074226 2.120282 2.706810 3.468594 3.253798 13 H 3.376727 2.128433 1.073873 2.573016 3.407299 14 H 2.707267 2.120413 1.074161 2.420171 3.253701 15 H 3.467946 3.253701 2.420171 1.074161 2.120413 16 H 4.106393 3.407299 2.573016 1.073873 2.128433 6 7 8 9 10 6 C 0.000000 7 H 2.571533 0.000000 8 H 3.338212 2.427000 0.000000 9 H 2.107350 3.724285 3.130023 0.000000 10 H 1.074226 2.977636 4.020074 3.048568 0.000000 11 H 1.073879 2.549491 3.724285 2.427000 1.809080 12 H 2.419139 1.809080 3.048568 4.020074 2.193985 13 H 4.106393 4.248412 2.426652 3.724177 4.442957 14 H 3.467946 3.761314 3.048691 4.020000 3.370963 15 H 2.707267 4.442965 4.020000 3.048691 2.559445 16 H 3.376727 4.954759 3.724177 2.426652 3.761077 11 12 13 14 15 11 H 0.000000 12 H 2.977636 0.000000 13 H 4.954759 3.761077 0.000000 14 H 4.442965 2.559445 1.809214 0.000000 15 H 3.761314 3.370963 2.977639 2.193557 0.000000 16 H 4.248412 4.442957 2.549775 2.977639 1.809214 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 0.178873 1.206214 1.070716 2 6 0 -0.415079 -0.000070 1.388251 3 6 0 0.178873 -1.206092 1.072096 4 6 0 0.178873 -1.206092 -1.072096 5 6 0 -0.415079 -0.000070 -1.388251 6 6 0 0.178873 1.206214 -1.070716 7 1 0 -0.339574 2.124256 1.274746 8 1 0 -1.476902 -0.000022 1.565011 9 1 0 -1.476902 -0.000022 -1.565011 10 1 0 1.250272 1.279528 -1.096993 11 1 0 -0.339574 2.124256 -1.274746 12 1 0 1.250272 1.279528 1.096993 13 1 0 -0.340009 -2.124156 1.274888 14 1 0 1.250209 -1.279918 1.096778 15 1 0 1.250209 -1.279918 -1.096778 16 1 0 -0.340009 -2.124156 -1.274888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345241 3.7568867 2.3803249 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 228.8178721149 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000034 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) = -231.602797482 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 -0.000418705 -0.000127186 0.000634055 2 6 0.000225609 -0.000093703 -0.000818442 3 6 0.000202529 0.000131505 0.000368610 4 6 0.000303249 0.000160652 0.000276434 5 6 -0.000760719 -0.000379133 0.000084215 6 6 0.000659512 0.000184836 -0.000352696 7 1 0.000085823 0.000025217 -0.000129079 8 1 -0.000149695 -0.000025648 0.000030325 9 1 0.000042750 0.000030043 -0.000145794 10 1 -0.000079764 0.000009704 0.000094987 11 1 -0.000134082 -0.000038421 0.000072171 12 1 0.000090836 0.000059074 -0.000061141 13 1 0.000083206 0.000053937 -0.000135868 14 1 0.000040266 0.000023069 -0.000034766 15 1 -0.000041720 -0.000000657 0.000040265 16 1 -0.000149094 -0.000013288 0.000076726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818442 RMS 0.000259246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358516 RMS 0.000097710 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 --- -0.20711 0.00584 0.01405 0.01470 0.01981 Eigenvalues --- 0.02091 0.03549 0.04070 0.05259 0.06105 Eigenvalues --- 0.06260 0.06276 0.06413 0.06584 0.07245 Eigenvalues --- 0.07604 0.07857 0.08242 0.08275 0.08675 Eigenvalues --- 0.09712 0.10036 0.12355 0.14993 0.15015 Eigenvalues --- 0.15873 0.19231 0.22421 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34487 Eigenvalues --- 0.34507 0.34597 0.35795 0.38514 0.40357 Eigenvalues --- 0.40704 0.454491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61499 -0.55478 -0.17822 -0.17822 0.17527 R1 A25 A1 D38 D5 1 0.17527 0.11843 0.11843 0.09213 -0.09213 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.17527 0.00054 -0.20711 2 R2 -0.58252 -0.55478 0.00000 0.00584 3 R3 0.00412 -0.00388 0.00000 0.01405 4 R4 0.00303 -0.00280 -0.00023 0.01470 5 R5 -0.05311 -0.17822 0.00000 0.01981 6 R6 0.00002 0.01990 -0.00023 0.02091 7 R7 0.58325 0.61499 -0.00010 0.03549 8 R8 -0.00407 -0.00709 0.00000 0.04070 9 R9 -0.00299 -0.00347 0.00000 0.05259 10 R10 -0.05311 -0.17822 0.00014 0.06105 11 R11 -0.00299 -0.00347 -0.00008 0.06260 12 R12 -0.00407 -0.00709 0.00000 0.06276 13 R13 0.05319 0.17527 0.00000 0.06413 14 R14 0.00002 0.01990 0.00000 0.06584 15 R15 0.00303 -0.00280 -0.00006 0.07245 16 R16 0.00412 -0.00388 -0.00010 0.07604 17 A1 0.10968 0.11843 0.00000 0.07857 18 A2 -0.04418 -0.04658 -0.00003 0.08242 19 A3 -0.01434 -0.01444 0.00000 0.08275 20 A4 0.04295 -0.00806 0.00000 0.08675 21 A5 0.00052 0.04033 0.00000 0.09712 22 A6 -0.02079 -0.01609 0.00003 0.10036 23 A7 0.00004 -0.02146 0.00044 0.12355 24 A8 -0.00685 0.00729 0.00000 0.14993 25 A9 0.00688 0.00881 -0.00002 0.15015 26 A10 -0.11015 -0.07986 0.00000 0.15873 27 A11 0.04397 0.05877 0.00000 0.19231 28 A12 0.01407 -0.01745 0.00024 0.22421 29 A13 -0.04285 0.05976 -0.00001 0.34418 30 A14 0.00001 -0.07124 0.00000 0.34437 31 A15 0.02062 0.00232 0.00000 0.34437 32 A16 -0.11015 -0.07986 -0.00001 0.34439 33 A17 0.00001 -0.07124 0.00000 0.34441 34 A18 -0.04285 0.05976 0.00000 0.34441 35 A19 0.01407 -0.01745 -0.00002 0.34487 36 A20 0.04397 0.05877 0.00000 0.34507 37 A21 0.02062 0.00232 0.00000 0.34597 38 A22 0.00004 -0.02146 -0.00022 0.35795 39 A23 0.00688 0.00881 0.00000 0.38514 40 A24 -0.00685 0.00729 -0.00021 0.40357 41 A25 0.10968 0.11843 0.00000 0.40704 42 A26 0.00052 0.04033 -0.00022 0.45449 43 A27 0.04295 -0.00806 0.000001000.00000 44 A28 -0.01434 -0.01444 0.000001000.00000 45 A29 -0.04418 -0.04658 0.000001000.00000 46 A30 -0.02079 -0.01609 0.000001000.00000 47 D1 0.05608 0.02167 0.000001000.00000 48 D2 0.05448 0.03592 0.000001000.00000 49 D3 0.16560 0.07274 0.000001000.00000 50 D4 0.16400 0.08699 0.000001000.00000 51 D5 -0.00525 -0.09213 0.000001000.00000 52 D6 -0.00685 -0.07788 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00336 -0.01614 0.000001000.00000 55 D9 0.01270 -0.00780 0.000001000.00000 56 D10 -0.01270 0.00780 0.000001000.00000 57 D11 -0.01607 -0.00834 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00336 0.01614 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01607 0.00834 0.000001000.00000 62 D16 0.05514 0.07865 0.000001000.00000 63 D17 0.16496 0.03268 0.000001000.00000 64 D18 -0.00601 -0.05935 0.000001000.00000 65 D19 0.05398 0.06410 0.000001000.00000 66 D20 0.16380 0.01812 0.000001000.00000 67 D21 -0.00718 -0.07390 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00334 -0.05151 0.000001000.00000 70 D24 0.01277 -0.05809 0.000001000.00000 71 D25 -0.01277 0.05809 0.000001000.00000 72 D26 -0.01611 0.00658 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00334 0.05151 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01611 -0.00658 0.000001000.00000 77 D31 -0.05514 -0.07865 0.000001000.00000 78 D32 -0.05398 -0.06410 0.000001000.00000 79 D33 0.00601 0.05935 0.000001000.00000 80 D34 0.00718 0.07390 0.000001000.00000 81 D35 -0.16496 -0.03268 0.000001000.00000 82 D36 -0.16380 -0.01812 0.000001000.00000 83 D37 -0.05608 -0.02167 0.000001000.00000 84 D38 0.00525 0.09213 0.000001000.00000 85 D39 -0.16560 -0.07274 0.000001000.00000 86 D40 -0.05448 -0.03592 0.000001000.00000 87 D41 0.00685 0.07788 0.000001000.00000 88 D42 -0.16400 -0.08699 0.000001000.00000 RFO step: Lambda0=1.408895335D-06 Lambda=-9.01386219D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166183 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 ClnCor: largest displacement from symmetrization is 2.87D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 0.00007 0.00000 -0.00047 -0.00047 2.61032 R2 4.04672 -0.00014 0.00000 -0.00208 -0.00208 4.04464 R3 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R4 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R5 2.60975 -0.00029 0.00000 0.00053 0.00053 2.61029 R6 2.03417 -0.00010 0.00000 -0.00002 -0.00002 2.03415 R7 4.05194 0.00036 0.00000 -0.00674 -0.00674 4.04520 R8 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R9 2.02987 0.00000 0.00000 0.00019 0.00019 2.03006 R10 2.60975 -0.00029 0.00000 0.00053 0.00053 2.61029 R11 2.02987 0.00000 0.00000 0.00019 0.00019 2.03006 R12 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R13 2.61078 0.00007 0.00000 -0.00047 -0.00047 2.61032 R14 2.03417 -0.00010 0.00000 -0.00002 -0.00002 2.03415 R15 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R16 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 A1 1.80271 0.00009 0.00000 0.00159 0.00158 1.80429 A2 2.08886 -0.00006 0.00000 -0.00071 -0.00071 2.08815 A3 2.07459 -0.00001 0.00000 0.00016 0.00016 2.07474 A4 1.76195 0.00011 0.00000 0.00113 0.00113 1.76308 A5 1.59526 -0.00002 0.00000 -0.00039 -0.00039 1.59487 A6 2.00261 -0.00002 0.00000 -0.00066 -0.00066 2.00194 A7 2.12348 0.00011 0.00000 -0.00017 -0.00017 2.12331 A8 2.05080 -0.00007 0.00000 -0.00026 -0.00027 2.05053 A9 2.05090 -0.00008 0.00000 -0.00027 -0.00027 2.05063 A10 1.80177 0.00002 0.00000 0.00241 0.00241 1.80418 A11 2.08925 -0.00004 0.00000 -0.00061 -0.00062 2.08863 A12 2.07568 -0.00003 0.00000 -0.00156 -0.00157 2.07412 A13 1.76078 0.00016 0.00000 0.00350 0.00350 1.76428 A14 1.59378 -0.00005 0.00000 0.00062 0.00063 1.59440 A15 2.00294 0.00000 0.00000 -0.00121 -0.00121 2.00173 A16 1.80177 0.00002 0.00000 0.00241 0.00241 1.80418 A17 1.59378 -0.00005 0.00000 0.00062 0.00063 1.59440 A18 1.76078 0.00016 0.00000 0.00350 0.00350 1.76428 A19 2.07568 -0.00003 0.00000 -0.00156 -0.00157 2.07412 A20 2.08925 -0.00004 0.00000 -0.00061 -0.00062 2.08863 A21 2.00294 0.00000 0.00000 -0.00121 -0.00121 2.00173 A22 2.12348 0.00011 0.00000 -0.00017 -0.00017 2.12331 A23 2.05090 -0.00008 0.00000 -0.00027 -0.00027 2.05063 A24 2.05080 -0.00007 0.00000 -0.00026 -0.00027 2.05053 A25 1.80271 0.00009 0.00000 0.00159 0.00158 1.80429 A26 1.59526 -0.00002 0.00000 -0.00039 -0.00039 1.59487 A27 1.76195 0.00011 0.00000 0.00113 0.00113 1.76308 A28 2.07459 -0.00001 0.00000 0.00016 0.00016 2.07474 A29 2.08886 -0.00006 0.00000 -0.00071 -0.00071 2.08815 A30 2.00261 -0.00002 0.00000 -0.00066 -0.00066 2.00194 D1 1.13511 -0.00016 0.00000 -0.00429 -0.00429 1.13082 D2 -1.63812 -0.00002 0.00000 -0.00209 -0.00209 -1.64021 D3 3.07344 0.00001 0.00000 -0.00211 -0.00211 3.07133 D4 0.30021 0.00016 0.00000 0.00010 0.00010 0.30030 D5 -0.59524 -0.00019 0.00000 -0.00483 -0.00483 -0.60007 D6 2.91471 -0.00004 0.00000 -0.00262 -0.00262 2.91209 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09665 0.00001 0.00000 -0.00032 -0.00032 -2.09697 D9 2.16998 0.00001 0.00000 0.00032 0.00032 2.17029 D10 -2.16998 -0.00001 0.00000 -0.00032 -0.00032 -2.17029 D11 2.01656 -0.00001 0.00000 -0.00063 -0.00063 2.01592 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09665 -0.00001 0.00000 0.00032 0.00032 2.09697 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01656 0.00001 0.00000 0.00063 0.00063 -2.01592 D16 -1.13463 0.00019 0.00000 0.00387 0.00387 -1.13076 D17 -3.07103 0.00000 0.00000 -0.00189 -0.00189 -3.07292 D18 0.59376 0.00014 0.00000 0.00554 0.00554 0.59930 D19 1.63857 0.00005 0.00000 0.00167 0.00167 1.64024 D20 -0.29783 -0.00015 0.00000 -0.00409 -0.00409 -0.30191 D21 -2.91622 0.00000 0.00000 0.00334 0.00334 -2.91288 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09722 -0.00004 0.00000 -0.00105 -0.00105 2.09616 D24 -2.16954 -0.00003 0.00000 -0.00174 -0.00174 -2.17128 D25 2.16954 0.00003 0.00000 0.00174 0.00174 2.17128 D26 -2.01643 0.00000 0.00000 0.00069 0.00069 -2.01574 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09722 0.00004 0.00000 0.00105 0.00105 -2.09616 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01643 0.00000 0.00000 -0.00069 -0.00069 2.01574 D31 1.13463 -0.00019 0.00000 -0.00387 -0.00387 1.13076 D32 -1.63857 -0.00005 0.00000 -0.00167 -0.00167 -1.64024 D33 -0.59376 -0.00014 0.00000 -0.00554 -0.00554 -0.59930 D34 2.91622 0.00000 0.00000 -0.00334 -0.00334 2.91288 D35 3.07103 0.00000 0.00000 0.00189 0.00189 3.07292 D36 0.29783 0.00015 0.00000 0.00409 0.00409 0.30191 D37 -1.13511 0.00016 0.00000 0.00429 0.00429 -1.13082 D38 0.59524 0.00019 0.00000 0.00483 0.00483 0.60007 D39 -3.07344 -0.00001 0.00000 0.00211 0.00211 -3.07133 D40 1.63812 0.00002 0.00000 0.00209 0.00209 1.64021 D41 -2.91471 0.00004 0.00000 0.00262 0.00262 -2.91209 D42 -0.30021 -0.00016 0.00000 -0.00010 -0.00010 -0.30030 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.007377 0.001800 NO RMS Displacement 0.001661 0.001200 NO Predicted change in Energy=-3.802291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643693 2.722862 -0.070816 2 6 0 1.396785 1.565211 -0.098052 3 6 0 0.876036 0.372306 -0.560434 4 6 0 -0.668315 -0.074609 0.852907 5 6 0 -0.608512 0.984904 1.737133 6 6 0 -0.900443 2.276009 1.342329 7 1 0 1.059181 3.616892 0.355053 8 1 0 2.254028 1.514799 0.551017 9 1 0 -0.010104 0.859589 2.623079 10 1 0 -1.660940 2.431987 0.599827 11 1 0 -0.781077 3.084345 2.039200 12 1 0 -0.079491 2.889638 -0.847465 13 1 0 1.468440 -0.521918 -0.508624 14 1 0 0.166695 0.394562 -1.366895 15 1 0 -1.414243 -0.062941 0.079931 16 1 0 -0.373851 -1.055052 1.177383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381320 0.000000 3 C 2.412223 1.381304 0.000000 4 C 3.224976 2.803207 2.140627 0.000000 5 C 2.803068 2.779546 2.803207 1.381304 0.000000 6 C 2.140330 2.803068 3.224976 2.412223 1.381320 7 H 1.073911 2.128069 3.376240 4.106005 3.408622 8 H 2.106957 1.076427 2.107007 3.340276 3.143532 9 H 3.340106 3.143532 3.340276 2.107007 1.076427 10 H 2.417789 3.253924 3.467671 2.707836 2.120169 11 H 2.571539 3.408622 4.106005 3.376240 2.128069 12 H 1.074241 2.120169 2.707836 3.467671 3.253924 13 H 3.376459 2.128335 1.073901 2.572853 3.409936 14 H 2.707088 2.119789 1.074262 2.417620 3.253374 15 H 3.466774 3.253374 2.417620 1.074262 2.119789 16 H 4.106827 3.409936 2.572853 1.073901 2.128335 6 7 8 9 10 6 C 0.000000 7 H 2.571539 0.000000 8 H 3.340106 2.425872 0.000000 9 H 2.106957 3.726933 3.138317 0.000000 10 H 1.074241 2.977075 4.021267 3.048154 0.000000 11 H 1.073911 2.550786 3.726933 2.425872 1.808735 12 H 2.417789 1.808735 3.048154 4.021267 2.192050 13 H 4.106827 4.247726 2.426562 3.728568 4.443786 14 H 3.466774 3.760991 3.047995 4.020871 3.370364 15 H 2.707088 4.442375 4.020871 3.047995 2.560434 16 H 3.376459 4.955489 3.728568 2.426562 3.761597 11 12 13 14 15 11 H 0.000000 12 H 2.977075 0.000000 13 H 4.955489 3.761597 0.000000 14 H 4.442375 2.560434 1.808619 0.000000 15 H 3.760991 3.370364 2.977737 2.191342 0.000000 16 H 4.247726 4.443786 2.553603 2.977737 1.808619 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 0.692009 1.003787 1.070165 2 6 0 -0.371771 0.182649 1.389773 3 6 0 -0.371771 -1.161206 1.070314 4 6 0 -0.371771 -1.161206 -1.070314 5 6 0 -0.371771 0.182649 -1.389773 6 6 0 0.692009 1.003787 -1.070165 7 1 0 0.631036 2.056141 1.275393 8 1 0 -1.324337 0.650768 1.569159 9 1 0 -1.324337 0.650768 -1.569159 10 1 0 1.686415 0.598223 -1.096025 11 1 0 0.631036 2.056141 -1.275393 12 1 0 1.686415 0.598223 1.096025 13 1 0 -1.241271 -1.756685 1.276801 14 1 0 0.557357 -1.699830 1.095671 15 1 0 0.557357 -1.699830 -1.095671 16 1 0 -1.241271 -1.756685 -1.276801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362546 3.7575929 2.3802567 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 228.8347241768 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974054 0.000000 0.000000 0.226315 Ang= 26.16 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) = -231.602801444 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 -0.000051592 0.000094011 0.000189824 2 6 0.000164198 0.000025148 -0.000223724 3 6 -0.000044015 -0.000079128 -0.000005382 4 6 0.000020513 -0.000060455 -0.000064436 5 6 -0.000227438 -0.000088186 0.000134689 6 6 0.000154633 0.000153689 0.000001094 7 1 0.000034080 0.000036532 -0.000075543 8 1 -0.000133264 -0.000029564 0.000062098 9 1 0.000073525 0.000030277 -0.000127149 10 1 0.000005501 -0.000015872 0.000016638 11 1 -0.000084369 0.000002255 0.000032858 12 1 0.000020407 -0.000011558 0.000002997 13 1 0.000023549 -0.000005053 0.000013168 14 1 0.000023157 -0.000019819 0.000003139 15 1 0.000008012 -0.000024202 0.000017000 16 1 0.000013102 -0.000008076 0.000022729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227438 RMS 0.000083254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135975 RMS 0.000042378 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 --- -0.20642 0.00583 0.01401 0.01552 0.01818 Eigenvalues --- 0.01982 0.03896 0.04073 0.05260 0.06215 Eigenvalues --- 0.06242 0.06275 0.06420 0.06595 0.07257 Eigenvalues --- 0.07593 0.07851 0.08237 0.08281 0.08683 Eigenvalues --- 0.09741 0.10047 0.12362 0.14983 0.15005 Eigenvalues --- 0.15903 0.19247 0.22387 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34491 Eigenvalues --- 0.34516 0.34597 0.35802 0.38516 0.40354 Eigenvalues --- 0.40708 0.457831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59317 -0.57952 -0.17826 -0.17826 0.17592 R1 A25 A1 D4 D42 1 0.17592 0.11841 0.11841 0.09849 -0.09849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.17592 0.00000 -0.20642 2 R2 -0.58301 -0.57952 0.00000 0.00583 3 R3 0.00409 -0.00382 0.00000 0.01401 4 R4 0.00301 -0.00192 -0.00007 0.01552 5 R5 -0.05314 -0.17826 -0.00006 0.01818 6 R6 0.00000 0.02054 0.00000 0.01982 7 R7 0.58291 0.59317 0.00008 0.03896 8 R8 -0.00410 -0.00706 0.00000 0.04073 9 R9 -0.00301 -0.00297 0.00000 0.05260 10 R10 -0.05314 -0.17826 -0.00003 0.06215 11 R11 -0.00301 -0.00297 -0.00002 0.06242 12 R12 -0.00410 -0.00706 0.00000 0.06275 13 R13 0.05312 0.17592 0.00000 0.06420 14 R14 0.00000 0.02054 0.00000 0.06595 15 R15 0.00301 -0.00192 0.00000 0.07257 16 R16 0.00409 -0.00382 -0.00004 0.07593 17 A1 0.10997 0.11841 0.00000 0.07851 18 A2 -0.04444 -0.04644 0.00002 0.08237 19 A3 -0.01443 -0.01777 0.00000 0.08281 20 A4 0.04298 -0.01093 0.00000 0.08683 21 A5 0.00021 0.05004 -0.00002 0.09741 22 A6 -0.02086 -0.01663 0.00002 0.10047 23 A7 -0.00002 -0.02973 0.00016 0.12362 24 A8 -0.00681 0.00987 0.00000 0.14983 25 A9 0.00681 0.01095 -0.00002 0.15005 26 A10 -0.10990 -0.08022 0.00000 0.15903 27 A11 0.04456 0.05697 0.00000 0.19247 28 A12 0.01441 -0.01612 0.00023 0.22387 29 A13 -0.04294 0.05018 0.00000 0.34418 30 A14 -0.00033 -0.05923 0.00000 0.34437 31 A15 0.02088 0.00265 0.00000 0.34437 32 A16 -0.10990 -0.08022 -0.00001 0.34439 33 A17 -0.00033 -0.05923 0.00000 0.34441 34 A18 -0.04294 0.05018 0.00000 0.34441 35 A19 0.01441 -0.01612 -0.00002 0.34491 36 A20 0.04456 0.05697 -0.00003 0.34516 37 A21 0.02088 0.00265 0.00000 0.34597 38 A22 -0.00002 -0.02973 -0.00014 0.35802 39 A23 0.00681 0.01095 0.00000 0.38516 40 A24 -0.00681 0.00987 0.00000 0.40354 41 A25 0.10997 0.11841 0.00000 0.40708 42 A26 0.00021 0.05004 0.00020 0.45783 43 A27 0.04298 -0.01093 0.000001000.00000 44 A28 -0.01443 -0.01777 0.000001000.00000 45 A29 -0.04444 -0.04644 0.000001000.00000 46 A30 -0.02086 -0.01663 0.000001000.00000 47 D1 0.05546 0.02665 0.000001000.00000 48 D2 0.05412 0.05100 0.000001000.00000 49 D3 0.16509 0.07415 0.000001000.00000 50 D4 0.16375 0.09849 0.000001000.00000 51 D5 -0.00567 -0.09766 0.000001000.00000 52 D6 -0.00702 -0.07332 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00329 -0.01561 0.000001000.00000 55 D9 0.01292 -0.00862 0.000001000.00000 56 D10 -0.01292 0.00862 0.000001000.00000 57 D11 -0.01621 -0.00699 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00329 0.01561 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01621 0.00699 0.000001000.00000 62 D16 0.05559 0.07367 0.000001000.00000 63 D17 0.16519 0.04045 0.000001000.00000 64 D18 -0.00555 -0.04981 0.000001000.00000 65 D19 0.05418 0.04910 0.000001000.00000 66 D20 0.16378 0.01589 0.000001000.00000 67 D21 -0.00696 -0.07438 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00324 -0.04711 0.000001000.00000 70 D24 0.01298 -0.05192 0.000001000.00000 71 D25 -0.01298 0.05192 0.000001000.00000 72 D26 -0.01622 0.00480 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00324 0.04711 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01622 -0.00480 0.000001000.00000 77 D31 -0.05559 -0.07367 0.000001000.00000 78 D32 -0.05418 -0.04910 0.000001000.00000 79 D33 0.00555 0.04981 0.000001000.00000 80 D34 0.00696 0.07438 0.000001000.00000 81 D35 -0.16519 -0.04045 0.000001000.00000 82 D36 -0.16378 -0.01589 0.000001000.00000 83 D37 -0.05546 -0.02665 0.000001000.00000 84 D38 0.00567 0.09766 0.000001000.00000 85 D39 -0.16509 -0.07415 0.000001000.00000 86 D40 -0.05412 -0.05100 0.000001000.00000 87 D41 0.00702 0.07332 0.000001000.00000 88 D42 -0.16375 -0.09849 0.000001000.00000 RFO step: Lambda0=1.098674207D-10 Lambda=-1.28916180D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049328 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 9.43D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61032 0.00011 0.00000 0.00038 0.00038 2.61070 R2 4.04464 0.00004 0.00000 -0.00083 -0.00083 4.04381 R3 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R4 2.03002 -0.00002 0.00000 -0.00004 -0.00004 2.02998 R5 2.61029 0.00009 0.00000 0.00038 0.00038 2.61066 R6 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R7 4.04520 0.00002 0.00000 -0.00128 -0.00128 4.04391 R8 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R9 2.03006 -0.00002 0.00000 -0.00002 -0.00002 2.03004 R10 2.61029 0.00009 0.00000 0.00038 0.00038 2.61066 R11 2.03006 -0.00002 0.00000 -0.00002 -0.00002 2.03004 R12 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R13 2.61032 0.00011 0.00000 0.00038 0.00038 2.61070 R14 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R15 2.03002 -0.00002 0.00000 -0.00004 -0.00004 2.02998 R16 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 A1 1.80429 -0.00003 0.00000 0.00012 0.00012 1.80441 A2 2.08815 0.00000 0.00000 0.00006 0.00006 2.08821 A3 2.07474 -0.00002 0.00000 -0.00023 -0.00023 2.07451 A4 1.76308 0.00005 0.00000 0.00032 0.00032 1.76340 A5 1.59487 0.00002 0.00000 0.00034 0.00034 1.59521 A6 2.00194 -0.00001 0.00000 -0.00024 -0.00024 2.00171 A7 2.12331 0.00014 0.00000 0.00022 0.00022 2.12353 A8 2.05053 -0.00008 0.00000 -0.00042 -0.00042 2.05011 A9 2.05063 -0.00007 0.00000 -0.00041 -0.00041 2.05022 A10 1.80418 -0.00002 0.00000 0.00021 0.00021 1.80439 A11 2.08863 -0.00002 0.00000 -0.00018 -0.00018 2.08845 A12 2.07412 0.00002 0.00000 -0.00002 -0.00002 2.07410 A13 1.76428 0.00001 0.00000 0.00013 0.00013 1.76441 A14 1.59440 0.00001 0.00000 0.00053 0.00053 1.59494 A15 2.00173 0.00000 0.00000 -0.00025 -0.00025 2.00148 A16 1.80418 -0.00002 0.00000 0.00021 0.00021 1.80439 A17 1.59440 0.00001 0.00000 0.00053 0.00053 1.59494 A18 1.76428 0.00001 0.00000 0.00013 0.00013 1.76441 A19 2.07412 0.00002 0.00000 -0.00002 -0.00002 2.07410 A20 2.08863 -0.00002 0.00000 -0.00018 -0.00018 2.08845 A21 2.00173 0.00000 0.00000 -0.00025 -0.00025 2.00148 A22 2.12331 0.00014 0.00000 0.00022 0.00022 2.12353 A23 2.05063 -0.00007 0.00000 -0.00041 -0.00041 2.05022 A24 2.05053 -0.00008 0.00000 -0.00042 -0.00042 2.05011 A25 1.80429 -0.00003 0.00000 0.00012 0.00012 1.80441 A26 1.59487 0.00002 0.00000 0.00034 0.00034 1.59521 A27 1.76308 0.00005 0.00000 0.00032 0.00032 1.76340 A28 2.07474 -0.00002 0.00000 -0.00023 -0.00023 2.07451 A29 2.08815 0.00000 0.00000 0.00006 0.00006 2.08821 A30 2.00194 -0.00001 0.00000 -0.00024 -0.00024 2.00171 D1 1.13082 -0.00003 0.00000 -0.00049 -0.00049 1.13033 D2 -1.64021 0.00003 0.00000 0.00146 0.00146 -1.63875 D3 3.07133 0.00002 0.00000 0.00002 0.00002 3.07136 D4 0.30030 0.00008 0.00000 0.00197 0.00197 0.30228 D5 -0.60007 -0.00003 0.00000 -0.00089 -0.00089 -0.60096 D6 2.91209 0.00003 0.00000 0.00106 0.00106 2.91315 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09697 0.00002 0.00000 0.00013 0.00013 -2.09684 D9 2.17029 0.00002 0.00000 0.00025 0.00025 2.17055 D10 -2.17029 -0.00002 0.00000 -0.00025 -0.00025 -2.17055 D11 2.01592 0.00000 0.00000 -0.00013 -0.00013 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09697 -0.00002 0.00000 -0.00013 -0.00013 2.09684 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01592 0.00000 0.00000 0.00013 0.00013 -2.01580 D16 -1.13076 0.00003 0.00000 0.00045 0.00045 -1.13032 D17 -3.07292 0.00003 0.00000 0.00022 0.00022 -3.07270 D18 0.59930 0.00004 0.00000 0.00120 0.00120 0.60050 D19 1.64024 -0.00003 0.00000 -0.00150 -0.00150 1.63874 D20 -0.30191 -0.00003 0.00000 -0.00173 -0.00173 -0.30364 D21 -2.91288 -0.00002 0.00000 -0.00075 -0.00075 -2.91363 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09616 0.00002 0.00000 0.00017 0.00017 2.09634 D24 -2.17128 0.00002 0.00000 0.00006 0.00006 -2.17123 D25 2.17128 -0.00002 0.00000 -0.00006 -0.00006 2.17123 D26 -2.01574 0.00000 0.00000 0.00012 0.00012 -2.01562 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09616 -0.00002 0.00000 -0.00017 -0.00017 -2.09634 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01574 0.00000 0.00000 -0.00012 -0.00012 2.01562 D31 1.13076 -0.00003 0.00000 -0.00045 -0.00045 1.13032 D32 -1.64024 0.00003 0.00000 0.00150 0.00150 -1.63874 D33 -0.59930 -0.00004 0.00000 -0.00120 -0.00120 -0.60050 D34 2.91288 0.00002 0.00000 0.00075 0.00075 2.91363 D35 3.07292 -0.00003 0.00000 -0.00022 -0.00022 3.07270 D36 0.30191 0.00003 0.00000 0.00173 0.00173 0.30364 D37 -1.13082 0.00003 0.00000 0.00049 0.00049 -1.13033 D38 0.60007 0.00003 0.00000 0.00089 0.00089 0.60096 D39 -3.07133 -0.00002 0.00000 -0.00002 -0.00002 -3.07136 D40 1.64021 -0.00003 0.00000 -0.00146 -0.00146 1.63875 D41 -2.91209 -0.00003 0.00000 -0.00106 -0.00106 -2.91315 D42 -0.30030 -0.00008 0.00000 -0.00197 -0.00197 -0.30228 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001905 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-6.445106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643539 2.723090 -0.070579 2 6 0 1.396642 1.565216 -0.098189 3 6 0 0.875762 0.372034 -0.560304 4 6 0 -0.668098 -0.074739 0.852589 5 6 0 -0.608638 0.984914 1.736980 6 6 0 -0.900280 2.276329 1.342276 7 1 0 1.059271 3.617153 0.355045 8 1 0 2.253029 1.514445 0.551920 9 1 0 -0.009096 0.859816 2.622145 10 1 0 -1.661023 2.432367 0.600074 11 1 0 -0.781168 3.084554 2.039357 12 1 0 -0.079367 2.890077 -0.847409 13 1 0 1.468395 -0.522076 -0.508428 14 1 0 0.166902 0.394068 -1.367180 15 1 0 -1.414375 -0.063533 0.079955 16 1 0 -0.373614 -1.055130 1.177321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381520 0.000000 3 C 2.412721 1.381502 0.000000 4 C 3.224977 2.802959 2.139948 0.000000 5 C 2.802940 2.779522 2.802959 1.381502 0.000000 6 C 2.139891 2.802940 3.224977 2.412721 1.381520 7 H 1.073935 2.128306 3.376734 4.106266 3.408863 8 H 2.106842 1.076391 2.106895 3.338995 3.142277 9 H 3.338935 3.142277 3.338995 2.106895 1.076391 10 H 2.417706 3.254049 3.467957 2.708365 2.120186 11 H 2.571434 3.408863 4.106266 3.376734 2.128306 12 H 1.074217 2.120186 2.708365 3.467957 3.254049 13 H 3.376863 2.128434 1.073936 2.572368 3.409830 14 H 2.707896 2.119949 1.074252 2.417515 3.253670 15 H 3.467411 3.253670 2.417515 1.074252 2.119949 16 H 4.106921 3.409830 2.572368 1.073936 2.128434 6 7 8 9 10 6 C 0.000000 7 H 2.571434 0.000000 8 H 3.338935 2.425942 0.000000 9 H 2.106842 3.726132 3.135535 0.000000 10 H 1.074217 2.977207 4.020535 3.048041 0.000000 11 H 1.073935 2.551036 3.726132 2.425942 1.808599 12 H 2.417706 1.808599 3.048041 4.020535 2.192337 13 H 4.106921 4.248080 2.426398 3.727344 4.444184 14 H 3.467411 3.761736 3.047968 4.020275 3.371359 15 H 2.707896 4.443202 4.020275 3.047968 2.561420 16 H 3.376863 4.955756 3.727344 2.426398 3.762083 11 12 13 14 15 11 H 0.000000 12 H 2.977207 0.000000 13 H 4.955756 3.762083 0.000000 14 H 4.443202 2.561420 1.808496 0.000000 15 H 3.761736 3.371359 2.977720 2.191811 0.000000 16 H 4.248080 4.444184 2.553213 2.977720 1.808496 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 0.691891 1.004178 1.069945 2 6 0 -0.371675 0.182506 1.389761 3 6 0 -0.371675 -1.161475 1.069974 4 6 0 -0.371675 -1.161475 -1.069974 5 6 0 -0.371675 0.182506 -1.389761 6 6 0 0.691891 1.004178 -1.069945 7 1 0 0.630751 2.056479 1.275518 8 1 0 -1.324511 0.650516 1.567768 9 1 0 -1.324511 0.650516 -1.567768 10 1 0 1.686383 0.598910 -1.096169 11 1 0 0.630751 2.056479 -1.275518 12 1 0 1.686383 0.598910 1.096169 13 1 0 -1.241214 -1.756909 1.276606 14 1 0 0.557339 -1.700249 1.095906 15 1 0 0.557339 -1.700249 -1.095906 16 1 0 -1.241214 -1.756909 -1.276606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349049 3.7587337 2.3802576 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 228.8300487812 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000087 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) = -231.602802237 A.U. after 10 cycles NFock= 10 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 0.000053693 -0.000067253 0.000084121 2 6 -0.000007615 0.000043151 -0.000110848 3 6 0.000006330 0.000049511 -0.000006141 4 6 -0.000021025 0.000041595 0.000018893 5 6 -0.000118288 0.000011124 -0.000009563 6 6 0.000098199 -0.000054374 0.000043391 7 1 0.000033986 0.000000884 -0.000042948 8 1 -0.000051410 -0.000015392 0.000022153 9 1 0.000027848 0.000007544 -0.000050382 10 1 -0.000008064 -0.000007545 -0.000015544 11 1 -0.000042574 -0.000021272 0.000027117 12 1 -0.000012205 -0.000008744 -0.000011754 13 1 0.000012787 0.000013737 0.000034935 14 1 0.000000305 -0.000005513 -0.000002346 15 1 -0.000000587 -0.000005771 -0.000001530 16 1 0.000028620 0.000018318 0.000020446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118288 RMS 0.000040601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093494 RMS 0.000023902 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20350 0.00583 0.01401 0.01458 0.01776 Eigenvalues --- 0.01983 0.03940 0.04074 0.05261 0.06109 Eigenvalues --- 0.06182 0.06273 0.06422 0.06597 0.07254 Eigenvalues --- 0.07554 0.07850 0.08223 0.08280 0.08682 Eigenvalues --- 0.09749 0.10095 0.11311 0.14974 0.14993 Eigenvalues --- 0.15906 0.19251 0.22091 0.34417 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34496 Eigenvalues --- 0.34533 0.34597 0.35677 0.38515 0.40344 Eigenvalues --- 0.40710 0.463191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60557 -0.57095 -0.17764 -0.17764 0.17708 R1 A25 A1 D38 D5 1 0.17708 0.11804 0.11804 0.09532 -0.09532 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.17708 -0.00003 -0.20350 2 R2 -0.58305 -0.57095 0.00000 0.00583 3 R3 0.00409 -0.00374 0.00000 0.01401 4 R4 0.00301 -0.00197 0.00005 0.01458 5 R5 -0.05313 -0.17764 0.00000 0.01776 6 R6 0.00000 0.02088 0.00000 0.01983 7 R7 0.58292 0.60557 -0.00004 0.03940 8 R8 -0.00410 -0.00697 0.00000 0.04074 9 R9 -0.00302 -0.00269 0.00000 0.05261 10 R10 -0.05313 -0.17764 -0.00001 0.06109 11 R11 -0.00302 -0.00269 0.00002 0.06182 12 R12 -0.00410 -0.00697 0.00000 0.06273 13 R13 0.05312 0.17708 0.00000 0.06422 14 R14 0.00000 0.02088 0.00000 0.06597 15 R15 0.00301 -0.00197 0.00000 0.07254 16 R16 0.00409 -0.00374 -0.00001 0.07554 17 A1 0.10997 0.11804 0.00000 0.07850 18 A2 -0.04449 -0.04639 0.00000 0.08223 19 A3 -0.01447 -0.01617 0.00000 0.08280 20 A4 0.04300 -0.01353 0.00000 0.08682 21 A5 0.00020 0.04825 -0.00001 0.09749 22 A6 -0.02090 -0.01596 -0.00002 0.10095 23 A7 -0.00001 -0.02772 0.00010 0.11311 24 A8 -0.00679 0.00991 0.00000 0.14974 25 A9 0.00679 0.01092 0.00000 0.14993 26 A10 -0.10989 -0.08125 0.00000 0.15906 27 A11 0.04460 0.05727 0.00000 0.19251 28 A12 0.01448 -0.01621 0.00007 0.22091 29 A13 -0.04298 0.05183 0.00000 0.34417 30 A14 -0.00032 -0.05866 0.00000 0.34437 31 A15 0.02092 0.00191 0.00000 0.34437 32 A16 -0.10989 -0.08125 0.00001 0.34440 33 A17 -0.00032 -0.05866 0.00000 0.34441 34 A18 -0.04298 0.05183 0.00000 0.34441 35 A19 0.01448 -0.01621 0.00001 0.34496 36 A20 0.04460 0.05727 0.00001 0.34533 37 A21 0.02092 0.00191 0.00000 0.34597 38 A22 -0.00001 -0.02772 -0.00005 0.35677 39 A23 0.00679 0.01092 0.00000 0.38515 40 A24 -0.00679 0.00991 0.00001 0.40344 41 A25 0.10997 0.11804 0.00000 0.40710 42 A26 0.00020 0.04825 -0.00016 0.46319 43 A27 0.04300 -0.01353 0.000001000.00000 44 A28 -0.01447 -0.01617 0.000001000.00000 45 A29 -0.04449 -0.04639 0.000001000.00000 46 A30 -0.02090 -0.01596 0.000001000.00000 47 D1 0.05542 0.02715 0.000001000.00000 48 D2 0.05408 0.04528 0.000001000.00000 49 D3 0.16507 0.07118 0.000001000.00000 50 D4 0.16373 0.08931 0.000001000.00000 51 D5 -0.00568 -0.09532 0.000001000.00000 52 D6 -0.00702 -0.07718 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00329 -0.01677 0.000001000.00000 55 D9 0.01294 -0.00976 0.000001000.00000 56 D10 -0.01294 0.00976 0.000001000.00000 57 D11 -0.01623 -0.00701 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00329 0.01677 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01623 0.00701 0.000001000.00000 62 D16 0.05557 0.07346 0.000001000.00000 63 D17 0.16518 0.03874 0.000001000.00000 64 D18 -0.00554 -0.05004 0.000001000.00000 65 D19 0.05416 0.05512 0.000001000.00000 66 D20 0.16376 0.02040 0.000001000.00000 67 D21 -0.00695 -0.06838 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00325 -0.04732 0.000001000.00000 70 D24 0.01298 -0.05254 0.000001000.00000 71 D25 -0.01298 0.05254 0.000001000.00000 72 D26 -0.01623 0.00522 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00325 0.04732 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01623 -0.00522 0.000001000.00000 77 D31 -0.05557 -0.07346 0.000001000.00000 78 D32 -0.05416 -0.05512 0.000001000.00000 79 D33 0.00554 0.05004 0.000001000.00000 80 D34 0.00695 0.06838 0.000001000.00000 81 D35 -0.16518 -0.03874 0.000001000.00000 82 D36 -0.16376 -0.02040 0.000001000.00000 83 D37 -0.05542 -0.02715 0.000001000.00000 84 D38 0.00568 0.09532 0.000001000.00000 85 D39 -0.16507 -0.07118 0.000001000.00000 86 D40 -0.05408 -0.04528 0.000001000.00000 87 D41 0.00702 0.07718 0.000001000.00000 88 D42 -0.16373 -0.08931 0.000001000.00000 RFO step: Lambda0=4.416404131D-09 Lambda=-4.31090383D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031201 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.68D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00009 0.00000 -0.00015 -0.00015 2.61055 R2 4.04381 0.00004 0.00000 -0.00058 -0.00058 4.04323 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.02998 0.00002 0.00000 0.00007 0.00007 2.03005 R5 2.61066 -0.00006 0.00000 -0.00017 -0.00017 2.61049 R6 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03405 R7 4.04391 0.00001 0.00000 -0.00056 -0.00056 4.04335 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R10 2.61066 -0.00006 0.00000 -0.00017 -0.00017 2.61049 R11 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R13 2.61070 -0.00009 0.00000 -0.00015 -0.00015 2.61055 R14 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03405 R15 2.02998 0.00002 0.00000 0.00007 0.00007 2.03005 R16 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80441 0.00000 0.00000 0.00013 0.00013 1.80454 A2 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A3 2.07451 0.00000 0.00000 -0.00015 -0.00015 2.07436 A4 1.76340 0.00004 0.00000 0.00047 0.00047 1.76387 A5 1.59521 0.00000 0.00000 0.00007 0.00007 1.59528 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12353 0.00004 0.00000 0.00008 0.00008 2.12362 A8 2.05011 -0.00002 0.00000 -0.00019 -0.00019 2.04991 A9 2.05022 -0.00002 0.00000 -0.00028 -0.00028 2.04994 A10 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A11 2.08845 -0.00002 0.00000 -0.00029 -0.00029 2.08816 A12 2.07410 0.00001 0.00000 0.00011 0.00011 2.07422 A13 1.76441 0.00000 0.00000 -0.00010 -0.00010 1.76431 A14 1.59494 0.00000 0.00000 0.00027 0.00027 1.59521 A15 2.00148 0.00001 0.00000 0.00004 0.00004 2.00152 A16 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A17 1.59494 0.00000 0.00000 0.00027 0.00027 1.59521 A18 1.76441 0.00000 0.00000 -0.00010 -0.00010 1.76431 A19 2.07410 0.00001 0.00000 0.00011 0.00011 2.07422 A20 2.08845 -0.00002 0.00000 -0.00029 -0.00029 2.08816 A21 2.00148 0.00001 0.00000 0.00004 0.00004 2.00152 A22 2.12353 0.00004 0.00000 0.00008 0.00008 2.12362 A23 2.05022 -0.00002 0.00000 -0.00028 -0.00028 2.04994 A24 2.05011 -0.00002 0.00000 -0.00019 -0.00019 2.04991 A25 1.80441 0.00000 0.00000 0.00013 0.00013 1.80454 A26 1.59521 0.00000 0.00000 0.00007 0.00007 1.59528 A27 1.76340 0.00004 0.00000 0.00047 0.00047 1.76387 A28 2.07451 0.00000 0.00000 -0.00015 -0.00015 2.07436 A29 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13033 -0.00002 0.00000 -0.00031 -0.00031 1.13001 D2 -1.63875 0.00001 0.00000 0.00092 0.00092 -1.63784 D3 3.07136 0.00002 0.00000 0.00030 0.00030 3.07165 D4 0.30228 0.00005 0.00000 0.00152 0.00152 0.30380 D5 -0.60096 -0.00001 0.00000 -0.00043 -0.00043 -0.60138 D6 2.91315 0.00002 0.00000 0.00080 0.00080 2.91395 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00001 0.00000 0.00011 0.00011 -2.09673 D9 2.17055 0.00000 0.00000 0.00010 0.00010 2.17065 D10 -2.17055 0.00000 0.00000 -0.00010 -0.00010 -2.17065 D11 2.01580 0.00001 0.00000 0.00001 0.00001 2.01581 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00011 -0.00011 2.09673 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 -0.00001 0.00000 -0.00001 -0.00001 -2.01581 D16 -1.13032 0.00002 0.00000 0.00031 0.00031 -1.13001 D17 -3.07270 0.00003 0.00000 0.00048 0.00048 -3.07222 D18 0.60050 0.00002 0.00000 0.00075 0.00075 0.60125 D19 1.63874 -0.00001 0.00000 -0.00090 -0.00090 1.63784 D20 -0.30364 0.00000 0.00000 -0.00073 -0.00073 -0.30437 D21 -2.91363 -0.00001 0.00000 -0.00046 -0.00046 -2.91409 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09634 0.00001 0.00000 0.00022 0.00022 2.09656 D24 -2.17123 0.00002 0.00000 0.00031 0.00031 -2.17092 D25 2.17123 -0.00002 0.00000 -0.00031 -0.00031 2.17092 D26 -2.01562 -0.00001 0.00000 -0.00009 -0.00009 -2.01571 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09634 -0.00001 0.00000 -0.00022 -0.00022 -2.09656 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 0.00001 0.00000 0.00009 0.00009 2.01571 D31 1.13032 -0.00002 0.00000 -0.00031 -0.00031 1.13001 D32 -1.63874 0.00001 0.00000 0.00090 0.00090 -1.63784 D33 -0.60050 -0.00002 0.00000 -0.00075 -0.00075 -0.60125 D34 2.91363 0.00001 0.00000 0.00046 0.00046 2.91409 D35 3.07270 -0.00003 0.00000 -0.00048 -0.00048 3.07222 D36 0.30364 0.00000 0.00000 0.00073 0.00073 0.30437 D37 -1.13033 0.00002 0.00000 0.00031 0.00031 -1.13001 D38 0.60096 0.00001 0.00000 0.00043 0.00043 0.60138 D39 -3.07136 -0.00002 0.00000 -0.00030 -0.00030 -3.07165 D40 1.63875 -0.00001 0.00000 -0.00092 -0.00092 1.63784 D41 -2.91315 -0.00002 0.00000 -0.00080 -0.00080 -2.91395 D42 -0.30228 -0.00005 0.00000 -0.00152 -0.00152 -0.30380 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001202 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-2.133297D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 3.3643 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5482 3.3643 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3851 60.9821 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6458 121.865 112.9015 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8606 121.6596 113.0504 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0357 98.0318 111.4214 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3988 112.0153 112.9205 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6895 116.4749 106.652 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6695 125.3009 125.3009 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4625 118.9767 115.718 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4689 115.718 118.9767 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3841 100.0 60.9821 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6595 112.9015 121.865 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8374 113.0504 121.6596 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0933 111.4214 98.0318 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3832 112.9205 112.0153 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6764 106.652 116.4749 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3841 100.0 60.9821 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3832 112.9205 112.0153 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0933 111.4214 98.0318 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8374 113.0504 121.6596 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6595 112.9015 121.865 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6764 106.652 116.4749 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6695 125.3009 125.3009 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4689 115.718 118.9767 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4625 118.9767 115.718 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 60.9821 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3988 112.0153 112.9205 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0357 98.0318 111.4214 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8606 121.6596 113.0504 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6458 121.865 112.9015 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6895 116.4749 106.652 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.763 98.5957 118.5999 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8936 -80.6081 -60.627 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9757 179.5816 -122.9051 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3192 0.3778 57.868 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4323 -0.7012 -1.7185 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9112 -179.905 179.0546 -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) -120.1402 -115.0325 -120.4124 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3631 122.1007 119.5809 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3631 -122.1007 -119.5809 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4967 122.8667 120.0067 -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) 120.1402 115.0325 120.4124 -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) -115.4967 -122.8667 -120.0067 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7624 -118.5999 -98.5957 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0528 122.9051 -179.5816 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.406 1.7185 0.7012 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8928 60.627 80.6081 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3975 -57.868 -0.3778 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9388 -179.0546 179.905 -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) 120.1112 120.4124 115.0325 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4021 -119.5809 -122.1007 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4021 119.5809 122.1007 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4866 -120.0067 -122.8667 -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) -120.1112 -120.4124 -115.0325 -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) 115.4866 120.0067 122.8667 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7624 118.5999 98.5957 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8928 -60.627 -80.6081 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.406 -1.7185 -0.7012 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9388 179.0546 -179.905 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0528 -122.9051 179.5816 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3975 57.868 0.3778 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.763 -98.5957 -118.5999 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4323 0.7012 1.7185 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9757 -179.5816 122.9051 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8936 80.6081 60.627 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9112 179.905 -179.0546 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3192 -0.3778 -57.868 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643539 2.723090 -0.070579 2 6 0 1.396642 1.565216 -0.098189 3 6 0 0.875762 0.372034 -0.560304 4 6 0 -0.668098 -0.074739 0.852589 5 6 0 -0.608638 0.984914 1.736980 6 6 0 -0.900280 2.276329 1.342276 7 1 0 1.059271 3.617153 0.355045 8 1 0 2.253029 1.514445 0.551920 9 1 0 -0.009096 0.859816 2.622145 10 1 0 -1.661023 2.432367 0.600074 11 1 0 -0.781168 3.084554 2.039357 12 1 0 -0.079367 2.890077 -0.847409 13 1 0 1.468395 -0.522076 -0.508428 14 1 0 0.166902 0.394068 -1.367180 15 1 0 -1.414375 -0.063533 0.079955 16 1 0 -0.373614 -1.055130 1.177321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381520 0.000000 3 C 2.412721 1.381502 0.000000 4 C 3.224977 2.802959 2.139948 0.000000 5 C 2.802940 2.779522 2.802959 1.381502 0.000000 6 C 2.139891 2.802940 3.224977 2.412721 1.381520 7 H 1.073935 2.128306 3.376734 4.106266 3.408863 8 H 2.106842 1.076391 2.106895 3.338995 3.142277 9 H 3.338935 3.142277 3.338995 2.106895 1.076391 10 H 2.417706 3.254049 3.467957 2.708365 2.120186 11 H 2.571434 3.408863 4.106266 3.376734 2.128306 12 H 1.074217 2.120186 2.708365 3.467957 3.254049 13 H 3.376863 2.128434 1.073936 2.572368 3.409830 14 H 2.707896 2.119949 1.074252 2.417515 3.253670 15 H 3.467411 3.253670 2.417515 1.074252 2.119949 16 H 4.106921 3.409830 2.572368 1.073936 2.128434 6 7 8 9 10 6 C 0.000000 7 H 2.571434 0.000000 8 H 3.338935 2.425942 0.000000 9 H 2.106842 3.726132 3.135535 0.000000 10 H 1.074217 2.977207 4.020535 3.048041 0.000000 11 H 1.073935 2.551036 3.726132 2.425942 1.808599 12 H 2.417706 1.808599 3.048041 4.020535 2.192337 13 H 4.106921 4.248080 2.426398 3.727344 4.444184 14 H 3.467411 3.761736 3.047968 4.020275 3.371359 15 H 2.707896 4.443202 4.020275 3.047968 2.561420 16 H 3.376863 4.955756 3.727344 2.426398 3.762083 11 12 13 14 15 11 H 0.000000 12 H 2.977207 0.000000 13 H 4.955756 3.762083 0.000000 14 H 4.443202 2.561420 1.808496 0.000000 15 H 3.761736 3.371359 2.977720 2.191811 0.000000 16 H 4.248080 4.444184 2.553213 2.977720 1.808496 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 0.691891 1.004178 1.069945 2 6 0 -0.371675 0.182506 1.389761 3 6 0 -0.371675 -1.161475 1.069974 4 6 0 -0.371675 -1.161475 -1.069974 5 6 0 -0.371675 0.182506 -1.389761 6 6 0 0.691891 1.004178 -1.069945 7 1 0 0.630751 2.056479 1.275518 8 1 0 -1.324511 0.650516 1.567768 9 1 0 -1.324511 0.650516 -1.567768 10 1 0 1.686383 0.598910 -1.096169 11 1 0 0.630751 2.056479 -1.275518 12 1 0 1.686383 0.598910 1.096169 13 1 0 -1.241214 -1.756909 1.276606 14 1 0 0.557339 -1.700249 1.095906 15 1 0 0.557339 -1.700249 -1.095906 16 1 0 -1.241214 -1.756909 -1.276606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349049 3.7587337 2.3802576 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52294 -0.50443 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09467 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25791 1.31738 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46686 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11086 2.63442 Alpha virt. eigenvalues -- 2.69597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439273 -0.105839 -0.020012 -0.033005 0.081098 2 C 0.439273 5.281997 0.439219 -0.032994 -0.086041 -0.033005 3 C -0.105839 0.439219 5.342094 0.081190 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081190 5.342094 0.439219 -0.105839 5 C -0.033005 -0.086041 -0.032994 0.439219 5.281997 0.439273 6 C 0.081098 -0.033005 -0.020012 -0.105839 0.439273 5.342199 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H -0.043429 0.407740 -0.043419 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043419 0.407740 -0.043429 10 H -0.016281 -0.000076 0.000331 0.000912 -0.054283 0.395204 11 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 12 H 0.395204 -0.054283 0.000912 0.000331 -0.000076 -0.016281 13 H 0.003244 -0.044183 0.392448 -0.009486 0.000416 0.000120 14 H 0.000913 -0.054342 0.395202 -0.016303 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016303 0.395202 -0.054342 0.000913 16 H 0.000120 0.000416 -0.009486 0.392448 -0.044183 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043429 0.000475 -0.016281 -0.009506 0.395204 2 C -0.044215 0.407740 -0.000296 -0.000076 0.000419 -0.054283 3 C 0.003246 -0.043419 0.000470 0.000331 0.000120 0.000912 4 C 0.000120 0.000470 -0.043419 0.000912 0.003246 0.000331 5 C 0.000419 -0.000296 0.407740 -0.054283 -0.044215 -0.000076 6 C -0.009506 0.000475 -0.043429 0.395204 0.392445 -0.016281 7 H 0.468326 -0.002365 -0.000007 0.000227 -0.000082 -0.023481 8 H -0.002365 0.469642 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469642 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477358 -0.023481 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023481 0.468326 0.000227 12 H -0.023481 0.002370 -0.000006 -0.001577 0.000227 0.477358 13 H -0.000059 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044183 -0.054342 -0.000075 0.000416 3 C 0.392448 0.395202 -0.016303 -0.009486 4 C -0.009486 -0.016303 0.395202 0.392448 5 C 0.000416 -0.000075 -0.054342 -0.044183 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468319 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477491 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477491 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468319 Mulliken charges: 1 1 C -0.427234 2 C -0.219553 3 C -0.427179 4 C -0.427179 5 C -0.219553 6 C -0.427234 7 H 0.214966 8 H 0.208787 9 H 0.208787 10 H 0.217662 11 H 0.214966 12 H 0.217662 13 H 0.214933 14 H 0.217618 15 H 0.217618 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005394 Electronic spatial extent (au): = 587.7945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1425 Y= -0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7974 ZZ= -44.8219 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8329 YY= 3.0958 ZZ= -5.9287 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2846 YYY= 1.3941 ZZZ= 0.0000 XYY= -0.2884 XXY= -1.3866 XXZ= 0.0000 XZZ= -2.0279 YZZ= 0.9852 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5774 YYYY= -267.2317 ZZZZ= -435.1630 XXXY= -44.7615 XXXZ= 0.0000 YYYX= -41.7279 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2782 XXZZ= -83.8504 YYZZ= -108.6152 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0164 N-N= 2.288300487812D+02 E-N=-9.960053141232D+02 KE= 2.312128832776D+02 Symmetry A' KE= 1.154362215947D+02 Symmetry A" KE= 1.157766616829D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RHF|3-21G|C6H10|XO213|24-Nov-2015|0 ||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,0.643539246,2.7230901201,-0.0705788586|C,1. 3966417482,1.5652157224,-0.098189006|C,0.8757622942,0.3720338612,-0.56 03039233|C,-0.6680979951,-0.07473896,0.8525885547|C,-0.6086378863,0.98 49142237,1.7369799736|C,-0.9002800715,2.2763291555,1.3422761233|H,1.05 92713078,3.6171525172,0.3550448884|H,2.2530285943,1.5144448936,0.55191 97051|H,-0.0090960251,0.8598158412,2.622145153|H,-1.6610234181,2.43236 65028,0.6000739021|H,-0.7811676509,3.0845537376,2.0393568556|H,-0.0793 667735,2.8900770912,-0.8474086139|H,1.4683950553,-0.5220763638,-0.5084 279004|H,0.1669024628,0.3940680431,-1.3671799313|H,-1.4143747548,-0.06 35327441,0.0799553451|H,-0.373614372,-1.0551296163,1.1773213103||Versi on=EM64W-G09RevD.01|State=1-A'|HF=-231.6028022|RMSD=1.550e-009|RMSF=4. 060e-005|Dipole=-0.0427687,0.0054451,-0.0450113|Quadrupole=-1.3109563, 2.0659624,-0.7550061,-1.0015441,3.067284,0.9527187|PG=CS [X(C6H10)]||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 16:56:32 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.643539246,2.7230901201,-0.0705788586 C,0,1.3966417482,1.5652157224,-0.098189006 C,0,0.8757622942,0.3720338612,-0.5603039233 C,0,-0.6680979951,-0.07473896,0.8525885547 C,0,-0.6086378863,0.9849142237,1.7369799736 C,0,-0.9002800715,2.2763291555,1.3422761233 H,0,1.0592713078,3.6171525172,0.3550448884 H,0,2.2530285943,1.5144448936,0.5519197051 H,0,-0.0090960251,0.8598158412,2.622145153 H,0,-1.6610234181,2.4323665028,0.6000739021 H,0,-0.7811676509,3.0845537376,2.0393568556 H,0,-0.0793667735,2.8900770912,-0.8474086139 H,0,1.4683950553,-0.5220763638,-0.5084279004 H,0,0.1669024628,0.3940680431,-1.3671799313 H,0,-1.4143747548,-0.0635327441,0.0799553451 H,0,-0.373614372,-1.0551296163,1.1773213103 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 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) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 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) 103.3851 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6458 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8606 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0357 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3988 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6895 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6695 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4625 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4689 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3841 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6595 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8374 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0933 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3832 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6764 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3841 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3832 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0933 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8374 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6595 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6764 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6695 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4689 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4625 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3851 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3988 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0357 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8606 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6458 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6895 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.763 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8936 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9757 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3192 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4323 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9112 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1402 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3631 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3631 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4967 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1402 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4967 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7624 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0528 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.406 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8928 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3975 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9388 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1112 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4021 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4021 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4866 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1112 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4866 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7624 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8928 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.406 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9388 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0528 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3975 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.763 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4323 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9757 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8936 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9112 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3192 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 0.643539 2.723090 -0.070579 2 6 0 1.396642 1.565216 -0.098189 3 6 0 0.875762 0.372034 -0.560304 4 6 0 -0.668098 -0.074739 0.852589 5 6 0 -0.608638 0.984914 1.736980 6 6 0 -0.900280 2.276329 1.342276 7 1 0 1.059271 3.617153 0.355045 8 1 0 2.253029 1.514445 0.551920 9 1 0 -0.009096 0.859816 2.622145 10 1 0 -1.661023 2.432367 0.600074 11 1 0 -0.781168 3.084554 2.039357 12 1 0 -0.079367 2.890077 -0.847409 13 1 0 1.468395 -0.522076 -0.508428 14 1 0 0.166902 0.394068 -1.367180 15 1 0 -1.414375 -0.063533 0.079955 16 1 0 -0.373614 -1.055130 1.177321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381520 0.000000 3 C 2.412721 1.381502 0.000000 4 C 3.224977 2.802959 2.139948 0.000000 5 C 2.802940 2.779522 2.802959 1.381502 0.000000 6 C 2.139891 2.802940 3.224977 2.412721 1.381520 7 H 1.073935 2.128306 3.376734 4.106266 3.408863 8 H 2.106842 1.076391 2.106895 3.338995 3.142277 9 H 3.338935 3.142277 3.338995 2.106895 1.076391 10 H 2.417706 3.254049 3.467957 2.708365 2.120186 11 H 2.571434 3.408863 4.106266 3.376734 2.128306 12 H 1.074217 2.120186 2.708365 3.467957 3.254049 13 H 3.376863 2.128434 1.073936 2.572368 3.409830 14 H 2.707896 2.119949 1.074252 2.417515 3.253670 15 H 3.467411 3.253670 2.417515 1.074252 2.119949 16 H 4.106921 3.409830 2.572368 1.073936 2.128434 6 7 8 9 10 6 C 0.000000 7 H 2.571434 0.000000 8 H 3.338935 2.425942 0.000000 9 H 2.106842 3.726132 3.135535 0.000000 10 H 1.074217 2.977207 4.020535 3.048041 0.000000 11 H 1.073935 2.551036 3.726132 2.425942 1.808599 12 H 2.417706 1.808599 3.048041 4.020535 2.192337 13 H 4.106921 4.248080 2.426398 3.727344 4.444184 14 H 3.467411 3.761736 3.047968 4.020275 3.371359 15 H 2.707896 4.443202 4.020275 3.047968 2.561420 16 H 3.376863 4.955756 3.727344 2.426398 3.762083 11 12 13 14 15 11 H 0.000000 12 H 2.977207 0.000000 13 H 4.955756 3.762083 0.000000 14 H 4.443202 2.561420 1.808496 0.000000 15 H 3.761736 3.371359 2.977720 2.191811 0.000000 16 H 4.248080 4.444184 2.553213 2.977720 1.808496 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 0.691891 1.004178 1.069945 2 6 0 -0.371675 0.182506 1.389761 3 6 0 -0.371675 -1.161475 1.069974 4 6 0 -0.371675 -1.161475 -1.069974 5 6 0 -0.371675 0.182506 -1.389761 6 6 0 0.691891 1.004178 -1.069945 7 1 0 0.630751 2.056479 1.275518 8 1 0 -1.324511 0.650516 1.567768 9 1 0 -1.324511 0.650516 -1.567768 10 1 0 1.686383 0.598910 -1.096169 11 1 0 0.630751 2.056479 -1.275518 12 1 0 1.686383 0.598910 1.096169 13 1 0 -1.241214 -1.756909 1.276606 14 1 0 0.557339 -1.700249 1.095906 15 1 0 0.557339 -1.700249 -1.095906 16 1 0 -1.241214 -1.756909 -1.276606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349049 3.7587337 2.3802576 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 228.8300487812 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\New folder\boat_ts_e.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) = -231.602802237 A.U. after 1 cycles NFock= 1 Conv=0.18D-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= 2.71D+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= 2.03D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-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= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.28D-13 3.05D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.33D-14 4.32D-08. 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= 1.63D+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= 4.96D-02 8.37D-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= 2.46D-03 1.23D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.98D-05 1.10D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.81D-07 9.65D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.72D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.68D-11 1.51D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.08D-13 1.01D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.21D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52294 -0.50443 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09467 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25791 1.31738 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46686 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11086 2.63442 Alpha virt. eigenvalues -- 2.69597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439273 -0.105839 -0.020012 -0.033005 0.081098 2 C 0.439273 5.281997 0.439219 -0.032994 -0.086041 -0.033005 3 C -0.105839 0.439219 5.342094 0.081190 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081190 5.342094 0.439219 -0.105839 5 C -0.033005 -0.086041 -0.032994 0.439219 5.281997 0.439273 6 C 0.081098 -0.033005 -0.020012 -0.105839 0.439273 5.342199 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H -0.043429 0.407740 -0.043419 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043419 0.407740 -0.043429 10 H -0.016281 -0.000076 0.000331 0.000912 -0.054283 0.395204 11 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 12 H 0.395204 -0.054283 0.000912 0.000331 -0.000076 -0.016281 13 H 0.003244 -0.044183 0.392448 -0.009486 0.000416 0.000120 14 H 0.000913 -0.054342 0.395202 -0.016303 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016303 0.395202 -0.054342 0.000913 16 H 0.000120 0.000416 -0.009486 0.392448 -0.044183 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043429 0.000475 -0.016281 -0.009506 0.395204 2 C -0.044215 0.407740 -0.000296 -0.000076 0.000419 -0.054283 3 C 0.003246 -0.043419 0.000470 0.000331 0.000120 0.000912 4 C 0.000120 0.000470 -0.043419 0.000912 0.003246 0.000331 5 C 0.000419 -0.000296 0.407740 -0.054283 -0.044215 -0.000076 6 C -0.009506 0.000475 -0.043429 0.395204 0.392445 -0.016281 7 H 0.468326 -0.002365 -0.000007 0.000227 -0.000082 -0.023481 8 H -0.002365 0.469642 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469642 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477358 -0.023481 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023481 0.468326 0.000227 12 H -0.023481 0.002370 -0.000006 -0.001577 0.000227 0.477358 13 H -0.000059 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044183 -0.054342 -0.000075 0.000416 3 C 0.392448 0.395202 -0.016303 -0.009486 4 C -0.009486 -0.016303 0.395202 0.392448 5 C 0.000416 -0.000075 -0.054342 -0.044183 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468319 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477491 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477491 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468319 Mulliken charges: 1 1 C -0.427234 2 C -0.219553 3 C -0.427179 4 C -0.427179 5 C -0.219553 6 C -0.427234 7 H 0.214966 8 H 0.208787 9 H 0.208787 10 H 0.217662 11 H 0.214966 12 H 0.217662 13 H 0.214933 14 H 0.217618 15 H 0.217618 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005394 APT charges: 1 1 C 0.064226 2 C -0.168816 3 C 0.064389 4 C 0.064389 5 C -0.168816 6 C 0.064226 7 H 0.004967 8 H 0.022932 9 H 0.022932 10 H 0.003731 11 H 0.004967 12 H 0.003731 13 H 0.004917 14 H 0.003654 15 H 0.003654 16 H 0.004917 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072924 2 C -0.145884 3 C 0.072959 4 C 0.072959 5 C -0.145884 6 C 0.072924 Electronic spatial extent (au): = 587.7945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1425 Y= -0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7974 ZZ= -44.8219 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8329 YY= 3.0958 ZZ= -5.9287 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2846 YYY= 1.3941 ZZZ= 0.0000 XYY= -0.2884 XXY= -1.3866 XXZ= 0.0000 XZZ= -2.0279 YZZ= 0.9852 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5774 YYYY= -267.2317 ZZZZ= -435.1630 XXXY= -44.7615 XXXZ= 0.0000 YYYX= -41.7279 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2782 XXZZ= -83.8504 YYZZ= -108.6152 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0164 N-N= 2.288300487812D+02 E-N=-9.960053141183D+02 KE= 2.312128832750D+02 Symmetry A' KE= 1.154362215952D+02 Symmetry A" KE= 1.157766616798D+02 Exact polarizability: 54.977 9.459 69.595 0.000 0.000 63.747 Approx polarizability: 52.756 10.513 68.998 0.000 0.000 59.553 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 --- -840.2175 -1.5782 0.0002 0.0008 0.0021 4.2484 Low frequencies --- 7.7776 155.3788 382.0857 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4885278 0.9938825 6.2426820 Diagonal vibrational hyperpolarizability: 4.9378687 -10.7992777 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 -- -840.2175 155.3787 382.0857 Red. masses -- 8.4475 2.2247 5.3923 Frc consts -- 3.5137 0.0316 0.4638 IR Inten -- 1.6117 0.0000 0.0605 Raman Activ -- 27.0416 0.1945 42.0982 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.40 0.12 -0.11 -0.01 0.00 0.01 0.29 2 6 0.05 0.11 0.00 0.02 0.04 0.00 0.00 0.00 0.19 3 6 0.00 -0.07 -0.40 -0.16 0.03 0.01 -0.01 -0.01 0.29 4 6 0.00 -0.07 0.40 0.16 -0.03 0.01 -0.01 -0.01 -0.29 5 6 0.05 0.11 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.05 -0.04 -0.40 -0.12 0.11 -0.01 0.00 0.01 -0.29 7 1 -0.02 0.03 0.02 0.31 -0.11 0.05 0.02 0.01 0.28 8 1 0.02 0.05 0.00 0.08 0.17 0.00 0.03 -0.01 0.36 9 1 0.02 0.05 0.00 -0.08 -0.17 0.00 0.03 -0.01 -0.36 10 1 -0.05 -0.04 0.27 -0.06 0.27 -0.12 0.00 0.00 -0.08 11 1 -0.02 0.03 -0.02 -0.31 0.11 0.05 0.02 0.01 -0.28 12 1 -0.05 -0.04 -0.27 0.06 -0.27 -0.12 0.00 0.00 0.08 13 1 0.03 0.00 -0.02 -0.28 0.18 -0.05 0.00 -0.02 0.28 14 1 0.00 -0.07 0.27 -0.25 -0.12 0.12 0.00 0.00 0.08 15 1 0.00 -0.07 -0.27 0.25 0.12 0.12 0.00 0.00 -0.08 16 1 0.03 0.00 0.02 0.28 -0.18 -0.05 0.00 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.2668 442.0157 459.4119 Red. masses -- 4.5464 2.1410 2.1543 Frc consts -- 0.4185 0.2465 0.2679 IR Inten -- 0.0000 12.1927 0.0036 Raman Activ -- 21.0868 18.1848 1.7882 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2109 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 0.21 -0.08 0.04 -0.08 -0.02 0.06 -0.07 2 6 0.06 0.12 0.00 0.01 0.00 0.15 0.11 -0.05 0.14 3 6 0.03 0.17 -0.21 -0.08 0.04 -0.08 -0.07 -0.02 -0.07 4 6 -0.03 -0.17 -0.21 0.08 -0.04 -0.08 -0.07 -0.02 0.07 5 6 -0.06 -0.12 0.00 -0.01 0.00 0.15 0.11 -0.05 -0.14 6 6 -0.11 -0.13 0.21 0.08 -0.04 -0.08 -0.02 0.06 0.07 7 1 0.10 0.12 0.23 -0.08 0.04 -0.04 -0.13 0.04 0.03 8 1 0.07 0.15 0.00 0.06 -0.03 0.54 0.16 -0.08 0.47 9 1 -0.07 -0.15 0.00 -0.06 0.03 0.54 0.16 -0.08 -0.47 10 1 -0.11 -0.13 0.22 0.05 -0.10 -0.24 0.04 0.21 0.18 11 1 -0.10 -0.12 0.23 0.08 -0.04 -0.04 -0.13 0.04 -0.03 12 1 0.11 0.13 0.22 -0.05 0.10 -0.24 0.04 0.21 -0.18 13 1 0.04 0.16 -0.23 -0.08 0.04 -0.04 -0.11 0.08 0.03 14 1 0.04 0.17 -0.22 -0.11 -0.02 -0.24 -0.14 -0.16 -0.18 15 1 -0.04 -0.17 -0.22 0.11 0.02 -0.24 -0.14 -0.16 0.18 16 1 -0.04 -0.16 -0.23 0.08 -0.04 -0.04 -0.11 0.08 -0.03 7 8 9 A" A' A' Frequencies -- 459.8613 494.3102 858.5539 Red. masses -- 1.7178 1.8143 1.4368 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7783 0.0418 0.1410 Raman Activ -- 0.6402 8.2094 5.1448 Depolar (P) -- 0.7500 0.1988 0.7303 Depolar (U) -- 0.8571 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.02 0.02 0.08 0.05 0.00 -0.04 0.00 2 6 0.11 -0.05 -0.03 0.07 -0.04 -0.10 0.00 0.00 0.13 3 6 -0.06 -0.07 0.01 -0.05 -0.07 0.05 0.03 0.03 0.00 4 6 0.06 0.07 0.01 -0.05 -0.07 -0.05 0.03 0.03 0.00 5 6 -0.11 0.05 -0.03 0.07 -0.04 0.10 0.00 0.00 -0.13 6 6 -0.01 -0.09 0.02 0.02 0.08 -0.05 0.00 -0.04 0.00 7 1 -0.27 0.09 -0.03 -0.24 0.08 -0.01 -0.13 0.03 -0.37 8 1 0.09 -0.04 -0.13 0.04 -0.02 -0.31 -0.06 0.03 -0.23 9 1 -0.09 0.04 -0.13 0.04 -0.02 0.31 -0.06 0.03 0.23 10 1 -0.12 -0.35 0.09 0.11 0.30 -0.12 0.04 0.07 -0.22 11 1 0.27 -0.09 -0.03 -0.24 0.08 0.01 -0.13 0.03 0.37 12 1 0.12 0.35 0.09 0.11 0.30 0.12 0.04 0.07 0.22 13 1 -0.23 0.16 -0.03 -0.21 0.14 -0.01 -0.10 0.08 -0.39 14 1 -0.20 -0.30 0.09 -0.17 -0.27 0.12 -0.03 -0.07 0.20 15 1 0.20 0.30 0.09 -0.17 -0.27 -0.12 -0.03 -0.07 -0.20 16 1 0.23 -0.16 -0.03 -0.21 0.14 0.01 -0.10 0.08 0.39 10 11 12 A' A" A' Frequencies -- 865.3427 872.1678 886.1043 Red. masses -- 1.2610 1.4578 1.0880 Frc consts -- 0.5563 0.6534 0.5033 IR Inten -- 15.7688 71.8107 7.4837 Raman Activ -- 1.1293 6.2381 0.6320 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 -0.01 -0.04 0.01 -0.03 -0.03 0.02 -0.03 0.01 2 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 3 6 0.02 -0.04 0.04 0.03 0.02 -0.03 -0.04 0.00 -0.01 4 6 0.02 -0.04 -0.04 -0.03 -0.02 -0.03 -0.04 0.00 0.01 5 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 6 6 -0.04 -0.01 0.04 -0.01 0.03 -0.03 0.02 -0.03 -0.01 7 1 0.06 0.04 -0.30 -0.03 0.03 -0.38 -0.21 0.03 -0.37 8 1 0.03 0.06 -0.01 -0.08 0.04 -0.39 0.04 0.08 0.00 9 1 0.03 0.06 0.01 0.08 -0.04 -0.39 0.04 0.08 0.00 10 1 -0.08 -0.09 0.37 -0.02 -0.01 0.12 0.09 0.15 -0.18 11 1 0.06 0.04 0.30 0.03 -0.03 -0.38 -0.21 0.03 0.37 12 1 -0.08 -0.09 -0.37 0.02 0.01 0.12 0.09 0.15 0.18 13 1 -0.01 0.08 0.28 -0.04 0.01 -0.38 0.15 -0.15 0.37 14 1 -0.03 -0.12 0.38 0.01 -0.02 0.12 0.07 0.17 -0.18 15 1 -0.03 -0.12 -0.38 -0.01 0.02 0.12 0.07 0.17 0.18 16 1 -0.01 0.08 -0.28 0.04 -0.01 -0.38 0.15 -0.15 -0.37 13 14 15 A" A" A' Frequencies -- 981.2138 1085.1663 1105.7660 Red. masses -- 1.2296 1.0422 1.8291 Frc consts -- 0.6975 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6390 Raman Activ -- 0.7755 3.8299 7.1575 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 -0.02 0.02 0.01 -0.04 -0.10 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.11 3 6 0.07 0.00 0.00 0.03 0.00 -0.01 0.05 0.09 0.04 4 6 -0.07 0.00 0.00 -0.03 0.00 -0.01 0.05 0.09 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.11 6 6 0.05 -0.05 0.00 0.02 -0.02 0.01 -0.04 -0.10 -0.04 7 1 0.22 0.02 0.27 0.20 0.07 -0.25 -0.30 -0.08 -0.18 8 1 -0.06 -0.13 0.00 -0.09 -0.17 0.00 0.10 -0.05 0.41 9 1 0.06 0.13 0.00 0.09 0.17 0.00 0.10 -0.05 -0.41 10 1 0.13 0.16 -0.27 0.12 0.23 0.24 0.02 0.07 0.09 11 1 -0.22 -0.02 0.27 -0.20 -0.07 -0.25 -0.30 -0.08 0.18 12 1 -0.13 -0.16 -0.27 -0.12 -0.23 0.24 0.02 0.07 -0.09 13 1 -0.12 0.18 -0.27 -0.06 0.20 0.25 -0.12 0.29 -0.18 14 1 -0.05 -0.20 0.27 -0.11 -0.23 -0.24 -0.04 -0.06 -0.09 15 1 0.05 0.20 0.27 0.11 0.23 -0.24 -0.04 -0.06 0.09 16 1 0.12 -0.18 -0.27 0.06 -0.20 0.25 -0.12 0.29 0.18 16 17 18 A' A" A' Frequencies -- 1119.2446 1131.0148 1160.6404 Red. masses -- 1.0766 1.9142 1.2594 Frc consts -- 0.7946 1.4427 0.9996 IR Inten -- 0.2039 26.3818 0.1532 Raman Activ -- 0.0001 0.1120 19.3093 Depolar (P) -- 0.7400 0.7500 0.3199 Depolar (U) -- 0.8506 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.05 0.13 0.01 -0.03 -0.05 -0.03 2 6 0.00 0.00 0.00 -0.03 0.01 0.03 0.02 -0.01 0.03 3 6 -0.04 0.00 0.01 -0.07 -0.12 0.01 0.02 0.06 -0.03 4 6 -0.04 0.00 -0.01 0.07 0.12 0.01 0.02 0.06 0.03 5 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.02 -0.01 -0.03 6 6 0.02 -0.03 0.01 -0.05 -0.13 0.01 -0.03 -0.05 0.03 7 1 -0.21 -0.08 0.19 0.38 0.17 -0.05 -0.18 -0.14 0.36 8 1 0.12 0.24 0.00 -0.07 0.03 -0.18 0.00 0.00 -0.13 9 1 0.12 0.24 0.00 0.07 -0.03 -0.18 0.00 0.00 0.13 10 1 0.12 0.22 0.25 0.03 0.08 -0.17 0.00 0.03 -0.24 11 1 -0.21 -0.08 -0.19 -0.38 -0.17 -0.05 -0.18 -0.14 -0.36 12 1 0.12 0.22 -0.25 -0.03 -0.08 -0.17 0.00 0.03 0.24 13 1 0.07 -0.22 -0.19 0.10 -0.40 -0.05 0.00 0.22 0.36 14 1 0.10 0.23 0.25 0.05 0.07 -0.17 -0.02 -0.02 0.24 15 1 0.10 0.23 -0.25 -0.05 -0.07 -0.17 -0.02 -0.02 -0.24 16 1 0.07 -0.22 0.19 -0.10 0.40 -0.05 0.00 0.22 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5340 1188.1466 1198.1506 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9722 1.0135 1.0458 IR Inten -- 31.5831 0.0000 0.0002 Raman Activ -- 2.9819 5.4067 6.9306 Depolar (P) -- 0.7500 0.1491 0.7500 Depolar (U) -- 0.8571 0.2596 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.04 0.03 -0.02 0.00 0.01 -0.07 2 6 -0.03 0.02 -0.06 -0.05 0.02 -0.03 0.01 0.01 0.00 3 6 0.02 -0.03 0.03 0.00 -0.05 -0.02 0.00 0.01 0.07 4 6 -0.02 0.03 0.03 0.00 -0.05 0.02 0.00 -0.01 0.07 5 6 0.03 -0.02 -0.06 -0.05 0.02 0.03 -0.01 -0.01 0.00 6 6 -0.03 0.00 0.03 0.04 0.03 0.02 0.00 -0.01 -0.07 7 1 0.01 0.07 -0.35 0.04 0.04 -0.03 0.01 -0.06 0.33 8 1 0.05 -0.02 0.46 0.02 -0.01 0.44 0.01 0.01 0.00 9 1 -0.05 0.02 0.46 0.02 -0.01 -0.44 -0.01 -0.01 0.00 10 1 -0.04 -0.01 0.09 0.03 0.01 -0.38 0.01 0.02 0.36 11 1 -0.01 -0.07 -0.35 0.04 0.04 0.03 -0.01 0.06 0.33 12 1 0.04 0.01 0.09 0.03 0.01 0.38 -0.01 -0.02 0.36 13 1 -0.05 -0.05 -0.35 0.00 -0.06 -0.03 -0.06 -0.03 -0.33 14 1 0.02 -0.03 0.09 0.01 -0.03 0.38 -0.01 -0.02 -0.36 15 1 -0.02 0.03 0.09 0.01 -0.03 -0.38 0.01 0.02 -0.36 16 1 0.05 0.05 -0.35 0.00 -0.06 0.03 0.06 0.03 -0.33 22 23 24 A" A' A" Frequencies -- 1218.4634 1396.3008 1403.0652 Red. masses -- 1.2706 1.4490 2.0930 Frc consts -- 1.1114 1.6644 2.4275 IR Inten -- 20.4072 3.5283 2.1034 Raman Activ -- 3.2366 7.0405 2.6149 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 -0.02 -0.03 0.07 -0.07 -0.02 -0.02 0.09 -0.02 -0.03 2 6 0.00 0.00 -0.02 0.04 0.09 0.00 -0.15 0.07 0.04 3 6 0.01 0.03 0.07 0.03 -0.06 0.02 0.07 -0.06 -0.03 4 6 -0.01 -0.03 0.07 0.03 -0.06 -0.02 -0.07 0.06 -0.03 5 6 0.00 0.00 -0.02 0.04 0.09 0.00 0.15 -0.07 0.04 6 6 0.02 0.03 0.07 -0.07 -0.02 0.02 -0.09 0.02 -0.03 7 1 -0.11 0.00 -0.13 -0.09 -0.05 0.11 -0.06 -0.05 0.15 8 1 -0.02 0.01 -0.14 0.22 0.45 0.00 -0.16 0.08 0.04 9 1 0.02 -0.01 -0.14 0.22 0.45 0.00 0.16 -0.08 0.04 10 1 -0.02 -0.06 -0.45 -0.13 -0.15 -0.23 -0.24 -0.34 -0.06 11 1 0.11 0.00 -0.13 -0.09 -0.05 -0.11 0.06 0.05 0.15 12 1 0.02 0.06 -0.45 -0.13 -0.15 0.23 0.24 0.34 -0.06 13 1 -0.06 0.09 -0.13 0.01 -0.10 -0.11 0.00 0.08 0.15 14 1 -0.03 -0.05 -0.45 -0.04 -0.20 -0.23 -0.12 -0.40 -0.06 15 1 0.03 0.05 -0.45 -0.04 -0.20 0.23 0.12 0.40 -0.06 16 1 0.06 -0.09 -0.13 0.01 -0.10 0.11 0.00 -0.08 0.15 25 26 27 A' A" A' Frequencies -- 1417.6450 1423.3344 1582.8953 Red. masses -- 1.8756 1.3474 1.3357 Frc consts -- 2.2209 1.6082 1.9718 IR Inten -- 0.1045 0.0000 10.4143 Raman Activ -- 9.9328 8.8687 0.0166 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0950 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.01 -0.07 -0.01 0.02 0.02 -0.02 -0.02 2 6 -0.14 0.07 0.03 0.03 0.06 0.00 0.05 0.10 0.00 3 6 0.07 -0.05 -0.01 0.03 -0.06 -0.02 -0.03 0.01 0.02 4 6 0.07 -0.05 0.01 -0.03 0.06 -0.02 -0.03 0.01 -0.02 5 6 -0.14 0.07 -0.03 -0.03 -0.06 0.00 0.05 0.10 0.00 6 6 0.08 -0.03 0.01 0.07 0.01 0.02 0.02 -0.02 0.02 7 1 -0.09 -0.05 0.10 -0.08 -0.02 -0.01 -0.30 -0.06 0.08 8 1 -0.15 0.07 0.02 0.27 0.56 0.00 -0.22 -0.44 0.00 9 1 -0.15 0.07 -0.02 -0.27 -0.56 0.00 -0.22 -0.44 0.00 10 1 0.22 0.32 0.20 0.13 0.15 0.02 -0.04 -0.15 0.01 11 1 -0.09 -0.05 -0.10 0.08 0.02 -0.01 -0.30 -0.06 -0.08 12 1 0.22 0.32 -0.20 -0.13 -0.15 0.02 -0.04 -0.15 -0.01 13 1 -0.02 0.10 0.10 0.04 -0.07 0.01 0.13 -0.27 -0.08 14 1 -0.12 -0.38 -0.20 -0.04 -0.20 -0.02 -0.09 -0.12 0.01 15 1 -0.12 -0.38 0.20 0.04 0.20 -0.02 -0.09 -0.12 -0.01 16 1 -0.02 0.10 -0.10 -0.04 0.07 0.01 0.13 -0.27 0.08 28 29 30 A" A" A' Frequencies -- 1599.6891 1671.4134 1686.9575 Red. masses -- 1.1986 1.2689 1.4797 Frc consts -- 1.8072 2.0885 2.4810 IR Inten -- 0.0000 0.5768 0.7379 Raman Activ -- 9.3514 3.5416 22.3899 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 0.00 0.00 0.06 0.04 -0.01 -0.07 -0.07 -0.01 2 6 -0.04 -0.08 0.00 -0.02 0.01 0.02 0.05 0.08 -0.01 3 6 0.02 -0.02 0.00 0.01 -0.07 -0.01 -0.01 -0.05 0.02 4 6 -0.02 0.02 0.00 -0.01 0.07 -0.01 -0.01 -0.05 -0.02 5 6 0.04 0.08 0.00 0.02 -0.01 0.02 0.05 0.08 0.01 6 6 0.03 0.00 0.00 -0.06 -0.04 -0.01 -0.07 -0.07 0.01 7 1 0.36 0.04 -0.03 -0.37 0.01 0.03 0.38 -0.05 0.05 8 1 0.13 0.26 0.00 -0.03 0.02 0.00 -0.09 -0.21 0.00 9 1 -0.13 -0.26 0.00 0.03 -0.02 0.00 -0.09 -0.21 0.00 10 1 -0.08 -0.25 0.05 0.08 0.31 -0.04 0.12 0.41 -0.11 11 1 -0.36 -0.04 -0.03 0.37 -0.01 0.03 0.38 -0.05 -0.05 12 1 0.08 0.25 0.05 -0.08 -0.31 -0.04 0.12 0.41 0.11 13 1 -0.19 0.31 0.03 -0.23 0.29 0.03 -0.13 0.09 -0.06 14 1 0.15 0.22 -0.05 0.20 0.26 -0.04 0.12 0.19 -0.07 15 1 -0.15 -0.22 -0.05 -0.20 -0.26 -0.04 0.12 0.19 0.07 16 1 0.19 -0.31 0.03 0.23 -0.29 0.03 -0.13 0.09 0.06 31 32 33 A' A" A" Frequencies -- 1687.1591 1747.3301 3301.9279 Red. masses -- 1.2580 2.8505 1.0714 Frc consts -- 2.1099 5.1277 6.8820 IR Inten -- 7.8028 0.0000 0.4877 Raman Activ -- 11.5796 22.2105 20.8863 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 -0.02 0.01 -0.09 -0.10 0.02 0.01 0.01 0.00 2 6 0.01 -0.03 -0.02 0.10 0.20 0.00 0.04 -0.02 -0.01 3 6 0.00 0.09 0.00 -0.02 -0.13 -0.02 0.00 -0.02 0.00 4 6 0.00 0.09 0.00 0.02 0.13 -0.02 0.00 0.02 0.00 5 6 0.01 -0.03 0.02 -0.10 -0.20 0.00 -0.04 0.02 -0.01 6 6 -0.04 -0.02 -0.01 0.09 0.10 0.02 -0.01 -0.01 0.00 7 1 0.28 0.01 -0.03 0.18 -0.09 0.01 0.02 -0.24 -0.04 8 1 0.06 0.04 0.00 -0.17 -0.34 0.00 -0.48 0.24 0.09 9 1 0.06 0.04 0.00 0.17 0.34 0.00 0.48 -0.24 0.09 10 1 0.06 0.22 -0.04 -0.07 -0.30 0.01 0.15 -0.07 0.00 11 1 0.28 0.01 0.03 -0.18 0.09 0.01 -0.02 0.24 -0.04 12 1 0.06 0.22 0.04 0.07 0.30 0.01 -0.15 0.07 0.00 13 1 0.27 -0.32 0.00 -0.18 0.09 -0.01 0.22 0.14 -0.05 14 1 -0.24 -0.32 0.09 0.20 0.24 -0.02 -0.17 0.10 0.00 15 1 -0.24 -0.32 -0.09 -0.20 -0.24 -0.02 0.17 -0.10 0.00 16 1 0.27 -0.32 0.00 0.18 -0.09 -0.01 -0.22 -0.14 -0.05 34 35 36 A" A' A" Frequencies -- 3302.9197 3307.1662 3308.9655 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8067 6.9704 6.9345 IR Inten -- 0.0135 27.3944 30.9818 Raman Activ -- 26.9809 77.9558 2.0221 Depolar (P) -- 0.7500 0.6979 0.7500 Depolar (U) -- 0.8571 0.8221 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 2 6 0.00 0.01 0.00 -0.05 0.02 0.01 -0.03 0.02 0.01 3 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 4 6 -0.01 0.03 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 5 6 0.00 -0.01 0.00 -0.05 0.02 -0.01 0.03 -0.02 0.01 6 6 0.03 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 7 1 -0.03 0.31 0.05 -0.01 0.17 0.03 0.02 -0.20 -0.03 8 1 0.02 -0.01 0.00 0.58 -0.28 -0.11 0.36 -0.18 -0.07 9 1 -0.02 0.01 0.00 0.58 -0.28 0.11 -0.36 0.18 -0.07 10 1 -0.36 0.15 0.00 0.05 -0.02 0.00 0.33 -0.14 0.00 11 1 0.03 -0.31 0.05 -0.01 0.17 -0.03 -0.02 0.20 -0.03 12 1 0.36 -0.15 0.00 0.05 -0.02 0.00 -0.33 0.14 0.00 13 1 0.25 0.16 -0.05 -0.15 -0.10 0.03 0.16 0.11 -0.03 14 1 -0.34 0.19 0.00 0.05 -0.03 0.00 -0.30 0.17 0.00 15 1 0.34 -0.19 0.00 0.05 -0.03 0.00 0.30 -0.17 0.00 16 1 -0.25 -0.16 -0.05 -0.15 -0.10 -0.03 -0.16 -0.11 -0.03 37 38 39 A' A' A" Frequencies -- 3317.5515 3324.6707 3379.8075 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8458 6.9313 7.5046 IR Inten -- 30.9435 1.1417 0.0012 Raman Activ -- 0.3276 361.5545 23.4660 Depolar (P) -- 0.6001 0.0783 0.7500 Depolar (U) -- 0.7500 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 -0.02 0.00 -0.02 0.04 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 0.00 0.05 0.01 -0.01 4 6 0.00 0.03 0.01 0.00 0.03 0.00 -0.05 -0.01 -0.01 5 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 -0.01 -0.03 -0.02 0.00 0.02 -0.04 0.01 7 1 0.03 -0.33 -0.06 -0.02 0.31 0.06 0.02 -0.38 -0.07 8 1 0.00 0.00 0.00 -0.20 0.10 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.20 0.10 -0.04 0.00 0.00 0.00 10 1 -0.33 0.14 0.00 0.33 -0.14 0.00 -0.28 0.11 0.00 11 1 0.03 -0.33 0.06 -0.02 0.31 -0.06 -0.02 0.38 -0.07 12 1 -0.33 0.14 0.00 0.33 -0.14 0.00 0.28 -0.11 0.00 13 1 -0.28 -0.18 0.06 -0.25 -0.17 0.05 -0.32 -0.23 0.07 14 1 0.32 -0.18 0.00 0.31 -0.17 0.00 -0.27 0.16 0.00 15 1 0.32 -0.18 0.00 0.31 -0.17 0.00 0.27 -0.16 0.00 16 1 -0.28 -0.18 -0.06 -0.25 -0.17 -0.05 0.32 0.23 0.07 40 41 42 A" A' A' Frequencies -- 3383.9026 3396.8656 3403.6900 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5732 7.6031 IR Inten -- 1.5666 12.5504 40.0659 Raman Activ -- 36.0282 91.9724 97.7887 Depolar (P) -- 0.7500 0.7499 0.6048 Depolar (U) -- 0.8571 0.8571 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.04 0.01 0.03 -0.04 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.01 0.01 0.05 0.00 -0.01 0.05 0.00 0.00 4 6 0.05 0.01 0.01 0.05 0.00 0.01 0.05 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.02 -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.00 7 1 0.02 -0.38 -0.07 0.02 -0.35 -0.07 -0.02 0.35 0.06 8 1 0.13 -0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 0.02 9 1 -0.13 0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 -0.02 10 1 -0.29 0.11 0.00 0.31 -0.12 0.00 -0.32 0.13 0.00 11 1 -0.02 0.38 -0.07 0.02 -0.35 0.07 -0.02 0.35 -0.06 12 1 0.29 -0.11 0.00 0.31 -0.12 0.00 -0.32 0.13 0.00 13 1 0.30 0.21 -0.07 -0.30 -0.21 0.07 -0.28 -0.19 0.06 14 1 0.25 -0.15 0.00 -0.30 0.18 0.00 -0.29 0.17 0.00 15 1 -0.25 0.15 0.00 -0.30 0.18 0.00 -0.29 0.17 0.00 16 1 -0.30 -0.21 -0.07 -0.30 -0.21 -0.07 -0.28 -0.19 -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 -- 397.96672 480.14607 758.21257 X 0.00000 0.44079 0.89761 Y 0.00000 0.89761 -0.44079 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53490 3.75873 2.38026 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.8 (Joules/Mol) 95.30111 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.56 549.74 568.70 635.96 660.99 (Kelvin) 661.64 711.20 1235.27 1245.03 1254.85 1274.90 1411.75 1561.31 1590.95 1610.34 1627.28 1669.90 1672.63 1709.48 1723.87 1753.09 2008.96 2018.70 2039.67 2047.86 2277.43 2301.59 2404.79 2427.15 2427.44 2514.02 4750.73 4752.16 4758.27 4760.86 4773.21 4783.45 4862.78 4868.67 4887.33 4897.14 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158444 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.560 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.055 15.598 8.938 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257895D-56 -56.588557 -130.299969 Total V=0 0.185165D+14 13.267558 30.549681 Vib (Bot) 0.647580D-69 -69.188707 -159.312885 Vib (Bot) 1 0.130294D+01 0.114924 0.264622 Vib (Bot) 2 0.472516D+00 -0.325584 -0.749684 Vib (Bot) 3 0.452484D+00 -0.344397 -0.793004 Vib (Bot) 4 0.390469D+00 -0.408413 -0.940406 Vib (Bot) 5 0.370410D+00 -0.431317 -0.993145 Vib (Bot) 6 0.369911D+00 -0.431903 -0.994494 Vib (Bot) 7 0.334165D+00 -0.476039 -1.096120 Vib (V=0) 0.464952D+01 0.667409 1.536765 Vib (V=0) 1 0.189558D+01 0.277743 0.639526 Vib (V=0) 2 0.118795D+01 0.074797 0.172227 Vib (V=0) 3 0.117435D+01 0.069796 0.160711 Vib (V=0) 4 0.113440D+01 0.054767 0.126106 Vib (V=0) 5 0.112226D+01 0.050092 0.115342 Vib (V=0) 6 0.112196D+01 0.049977 0.115077 Vib (V=0) 7 0.110139D+01 0.041940 0.096570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134352 11.822282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053694 -0.000067253 0.000084121 2 6 -0.000007615 0.000043152 -0.000110847 3 6 0.000006330 0.000049511 -0.000006141 4 6 -0.000021024 0.000041595 0.000018894 5 6 -0.000118288 0.000011125 -0.000009563 6 6 0.000098199 -0.000054375 0.000043392 7 1 0.000033986 0.000000884 -0.000042948 8 1 -0.000051411 -0.000015392 0.000022153 9 1 0.000027847 0.000007544 -0.000050382 10 1 -0.000008064 -0.000007545 -0.000015545 11 1 -0.000042574 -0.000021272 0.000027117 12 1 -0.000012206 -0.000008744 -0.000011755 13 1 0.000012787 0.000013737 0.000034935 14 1 0.000000305 -0.000005513 -0.000002347 15 1 -0.000000587 -0.000005771 -0.000001530 16 1 0.000028620 0.000018318 0.000020446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118288 RMS 0.000040601 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093494 RMS 0.000023903 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 --- -0.07806 0.00294 0.00917 0.01562 0.01654 Eigenvalues --- 0.01700 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05486 0.05885 0.06443 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07537 Eigenvalues --- 0.08521 0.08741 0.10157 0.13075 0.13197 Eigenvalues --- 0.14244 0.16300 0.22102 0.38544 0.38608 Eigenvalues --- 0.38959 0.39090 0.39277 0.39611 0.39768 Eigenvalues --- 0.39803 0.39882 0.40186 0.40264 0.48003 Eigenvalues --- 0.48483 0.57759 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 -0.55524 0.55503 -0.15005 -0.15005 0.15004 R10 D41 D6 D21 D34 1 0.15004 -0.11755 0.11755 0.11738 -0.11738 Angle between quadratic step and forces= 53.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038590 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00009 0.00000 -0.00014 -0.00014 2.61055 R2 4.04381 0.00004 0.00000 0.00017 0.00017 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R5 2.61066 -0.00006 0.00000 -0.00011 -0.00011 2.61055 R6 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R7 4.04391 0.00001 0.00000 0.00007 0.00007 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61066 -0.00006 0.00000 -0.00011 -0.00011 2.61055 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61070 -0.00009 0.00000 -0.00014 -0.00014 2.61055 R14 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R15 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A2 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A3 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A4 1.76340 0.00004 0.00000 0.00065 0.00065 1.76406 A5 1.59521 0.00000 0.00000 -0.00009 -0.00009 1.59512 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12353 0.00004 0.00000 0.00026 0.00026 2.12379 A8 2.05011 -0.00002 0.00000 -0.00021 -0.00021 2.04989 A9 2.05022 -0.00002 0.00000 -0.00032 -0.00032 2.04989 A10 1.80439 0.00000 0.00000 0.00002 0.00002 1.80442 A11 2.08845 -0.00002 0.00000 -0.00035 -0.00035 2.08810 A12 2.07410 0.00001 0.00000 0.00028 0.00028 2.07439 A13 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A14 1.59494 0.00000 0.00000 0.00019 0.00019 1.59512 A15 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A16 1.80439 0.00000 0.00000 0.00002 0.00002 1.80442 A17 1.59494 0.00000 0.00000 0.00019 0.00019 1.59512 A18 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A19 2.07410 0.00001 0.00000 0.00028 0.00028 2.07439 A20 2.08845 -0.00002 0.00000 -0.00035 -0.00035 2.08810 A21 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A22 2.12353 0.00004 0.00000 0.00026 0.00026 2.12379 A23 2.05022 -0.00002 0.00000 -0.00032 -0.00032 2.04989 A24 2.05011 -0.00002 0.00000 -0.00021 -0.00021 2.04989 A25 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.59521 0.00000 0.00000 -0.00009 -0.00009 1.59512 A27 1.76340 0.00004 0.00000 0.00065 0.00065 1.76406 A28 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A29 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13033 -0.00002 0.00000 -0.00018 -0.00018 1.13015 D2 -1.63875 0.00001 0.00000 0.00075 0.00075 -1.63801 D3 3.07136 0.00002 0.00000 0.00059 0.00059 3.07194 D4 0.30228 0.00005 0.00000 0.00151 0.00151 0.30379 D5 -0.60096 -0.00001 0.00000 -0.00004 -0.00004 -0.60100 D6 2.91315 0.00002 0.00000 0.00089 0.00089 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00001 0.00000 0.00015 0.00015 -2.09669 D9 2.17055 0.00000 0.00000 0.00015 0.00015 2.17070 D10 -2.17055 0.00000 0.00000 -0.00015 -0.00015 -2.17070 D11 2.01580 0.00001 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00015 -0.00015 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 -0.00001 0.00000 0.00000 0.00000 -2.01580 D16 -1.13032 0.00002 0.00000 0.00017 0.00017 -1.13015 D17 -3.07270 0.00003 0.00000 0.00076 0.00076 -3.07194 D18 0.60050 0.00002 0.00000 0.00050 0.00050 0.60100 D19 1.63874 -0.00001 0.00000 -0.00073 -0.00073 1.63801 D20 -0.30364 0.00000 0.00000 -0.00015 -0.00015 -0.30379 D21 -2.91363 -0.00001 0.00000 -0.00040 -0.00040 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09634 0.00001 0.00000 0.00035 0.00035 2.09669 D24 -2.17123 0.00002 0.00000 0.00053 0.00053 -2.17070 D25 2.17123 -0.00002 0.00000 -0.00053 -0.00053 2.17070 D26 -2.01562 -0.00001 0.00000 -0.00018 -0.00018 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09634 -0.00001 0.00000 -0.00035 -0.00035 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 0.00001 0.00000 0.00018 0.00018 2.01580 D31 1.13032 -0.00002 0.00000 -0.00017 -0.00017 1.13015 D32 -1.63874 0.00001 0.00000 0.00073 0.00073 -1.63801 D33 -0.60050 -0.00002 0.00000 -0.00050 -0.00050 -0.60100 D34 2.91363 0.00001 0.00000 0.00040 0.00040 2.91404 D35 3.07270 -0.00003 0.00000 -0.00076 -0.00076 3.07194 D36 0.30364 0.00000 0.00000 0.00015 0.00015 0.30379 D37 -1.13033 0.00002 0.00000 0.00018 0.00018 -1.13015 D38 0.60096 0.00001 0.00000 0.00004 0.00004 0.60100 D39 -3.07136 -0.00002 0.00000 -0.00059 -0.00059 -3.07194 D40 1.63875 -0.00001 0.00000 -0.00075 -0.00075 1.63801 D41 -2.91315 -0.00002 0.00000 -0.00089 -0.00089 -2.91404 D42 -0.30228 -0.00005 0.00000 -0.00151 -0.00151 -0.30379 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001186 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-2.531725D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 -DE/DX = 0.0 ! ! 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 = -0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! 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) 103.3851 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6458 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8606 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0357 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3988 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6895 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6695 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4625 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4689 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3841 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6595 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8374 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0933 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3832 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6764 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3841 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3832 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0933 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8374 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6595 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6764 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6695 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4689 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4625 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3988 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0357 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8606 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6458 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6895 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.763 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8936 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9757 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3192 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4323 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9112 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1402 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3631 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3631 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4967 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1402 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4967 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7624 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0528 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.406 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8928 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3975 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9388 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1112 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4021 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4021 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4866 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1112 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4866 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7624 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8928 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.406 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9388 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0528 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3975 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.763 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4323 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9757 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8936 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9112 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RHF|3-21G|C6H10|XO213|24-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.643539246,2.7230901201,-0.0705788586|C,1.396 6417482,1.5652157224,-0.098189006|C,0.8757622942,0.3720338612,-0.56030 39233|C,-0.6680979951,-0.07473896,0.8525885547|C,-0.6086378863,0.98491 42237,1.7369799736|C,-0.9002800715,2.2763291555,1.3422761233|H,1.05927 13078,3.6171525172,0.3550448884|H,2.2530285943,1.5144448936,0.55191970 51|H,-0.0090960251,0.8598158412,2.622145153|H,-1.6610234181,2.43236650 28,0.6000739021|H,-0.7811676509,3.0845537376,2.0393568556|H,-0.0793667 735,2.8900770912,-0.8474086139|H,1.4683950553,-0.5220763638,-0.5084279 004|H,0.1669024628,0.3940680431,-1.3671799313|H,-1.4143747548,-0.06353 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EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 16:56:41 2015.