Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2180. 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 11-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.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 -1.27895 -2.47246 1.18731 C -0.35819 -1.87242 0.43211 C -0.52852 -0.54587 -0.25636 C 0.59786 0.26161 0.43349 C 1.14829 -0.79244 1.35474 C 1.16813 -0.71818 2.686 H -1.09355 -3.4309 1.66508 H 0.61122 -2.35594 0.29566 H 1.5468 -1.68524 0.86865 H 0.78126 0.15059 3.21555 H 1.57491 -1.51792 3.29935 H -2.25899 -2.02892 1.35357 H -0.37256 -0.6047 -1.34336 H -1.52363 -0.10744 -0.10447 H 0.22507 1.14617 0.9665 H 1.33818 0.62171 -0.29562 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.59786 0.26161 0.43349 C 1.14829 -0.79244 1.35474 C 1.16813 -0.71818 2.686 C -1.27895 -2.47246 1.18731 C -0.35819 -1.87242 0.43211 C -0.52852 -0.54587 -0.25636 H 1.33818 0.62171 -0.29562 H 1.5468 -1.68524 0.86865 H 0.61122 -2.35594 0.29566 H -1.52363 -0.10744 -0.10447 H -0.37256 -0.6047 -1.34336 H 0.22507 1.14617 0.9665 H 1.57491 -1.51792 3.29935 H 0.78126 0.15059 3.21555 H -2.25899 -2.02892 1.35357 H -1.09355 -3.4309 1.66508 Iteration 1 RMS(Cart)= 0.09407149 RMS(Int)= 0.90977739 Iteration 2 RMS(Cart)= 0.05293805 RMS(Int)= 0.90413609 Iteration 3 RMS(Cart)= 0.04844268 RMS(Int)= 0.90234542 Iteration 4 RMS(Cart)= 0.04407473 RMS(Int)= 0.90318739 Iteration 5 RMS(Cart)= 0.03916497 RMS(Int)= 0.90599369 Iteration 6 RMS(Cart)= 0.03514549 RMS(Int)= 0.91015820 Iteration 7 RMS(Cart)= 0.03334330 RMS(Int)= 0.91349189 Iteration 8 RMS(Cart)= 0.01766436 RMS(Int)= 0.91574486 Iteration 9 RMS(Cart)= 0.00218918 RMS(Int)= 0.91664378 Iteration 10 RMS(Cart)= 0.00093856 RMS(Int)= 0.91698955 Iteration 11 RMS(Cart)= 0.00046595 RMS(Int)= 0.91712795 Iteration 12 RMS(Cart)= 0.00026103 RMS(Int)= 0.91718711 Iteration 13 RMS(Cart)= 0.00015744 RMS(Int)= 0.91721452 Iteration 14 RMS(Cart)= 0.00009815 RMS(Int)= 0.91722835 Iteration 15 RMS(Cart)= 0.00006199 RMS(Int)= 0.91723587 Iteration 16 RMS(Cart)= 0.00003935 RMS(Int)= 0.91724020 Iteration 17 RMS(Cart)= 0.00002502 RMS(Int)= 0.91724280 Iteration 18 RMS(Cart)= 0.00001593 RMS(Int)= 0.91724439 Iteration 19 RMS(Cart)= 0.00001014 RMS(Int)= 0.91724539 Iteration 20 RMS(Cart)= 0.00000645 RMS(Int)= 0.91724602 Iteration 21 RMS(Cart)= 0.00000411 RMS(Int)= 0.91724641 Iteration 22 RMS(Cart)= 0.00000262 RMS(Int)= 0.91724666 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724682 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724693 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724699 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724703 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.91724706 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.91724707 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724709 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724709 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724710 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724710 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724710 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724710 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5199 2.6751 0.1613 0.1551 0.9616 2 6.3557 4.6770 -1.7151 -1.6787 0.9788 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8426 2.6869 -0.1613 -0.1557 0.9648 6 2.0633 2.0633 0.0000 0.0000 7 2.9255 4.6042 1.7151 1.6787 0.9788 8 2.0781 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8426 2.6869 -0.1613 -0.1557 0.9648 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0781 2.0660 -0.0122 -0.0122 1.0000 13 2.5199 2.6751 0.1613 0.1551 0.9616 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 1.0647 1.3997 0.3403 0.3350 0.9843 18 2.1270 2.1214 -0.0783 -0.0056 0.0715 19 2.1233 2.0948 -0.0752 -0.0285 0.3792 20 1.7112 1.7313 0.1167 0.0201 0.1720 21 1.9546 1.8682 0.0081 -0.0864 22 2.0328 2.0221 -0.0857 -0.0108 0.1256 23 2.1869 2.1881 0.0000 0.0012 24 2.0767 2.0482 -0.0285 -0.0285 0.9980 25 2.0196 2.0469 0.0285 0.0274 0.9589 26 1.7453 1.4142 -0.3403 -0.3311 0.9731 27 1.9705 2.0940 0.0783 0.1235 1.5776 28 1.9730 2.0677 0.0752 0.0947 1.2596 29 1.9446 1.8977 -0.1167 -0.0469 0.4019 30 1.9709 2.0450 -0.0081 0.0741 31 1.8615 1.8987 0.0857 0.0372 0.4343 32 1.7453 1.4142 -0.3403 -0.3311 0.9731 33 1.9709 2.0450 -0.0081 0.0741 34 1.9446 1.8977 -0.1167 -0.0469 0.4019 35 1.9730 2.0677 0.0752 0.0947 1.2596 36 1.9705 2.0940 0.0783 0.1235 1.5776 37 1.8615 1.8987 0.0857 0.0372 0.4343 38 2.1869 2.1881 0.0000 0.0012 39 2.0196 2.0469 0.0285 0.0274 0.9589 40 2.0767 2.0482 -0.0285 -0.0285 0.9980 41 1.0647 1.3997 0.3403 0.3350 0.9843 42 1.9546 1.8682 0.0081 -0.0864 43 1.7112 1.7313 0.1167 0.0201 0.1720 44 2.1233 2.0948 -0.0752 -0.0285 0.3792 45 2.1270 2.1214 -0.0783 -0.0056 0.0715 46 2.0328 2.0221 -0.0857 -0.0108 0.1256 47 -1.7205 -1.8931 -0.1745 -0.1726 0.9893 48 1.4074 1.2446 -0.1743 -0.1628 0.9340 49 -3.1345 2.7350 2.6401 5.8695 2.2232 50 -0.0066 -0.4105 -0.5013 -0.4039 0.8056 51 0.0123 -0.0762 0.0091 -0.0885 52 3.1402 3.0616 -3.1323 -0.0787 0.0251 53 0.0000 0.0000 0.0000 0.0000 54 2.0079 2.0693 0.0468 0.0614 1.3125 55 -2.1309 -2.1059 0.0219 0.0251 1.1422 56 2.1309 2.1059 -0.0219 -0.0251 1.1422 57 -2.1444 -2.1080 0.0249 0.0364 1.4626 58 0.0000 0.0000 0.0000 0.0000 59 -2.0079 -2.0693 -0.0468 -0.0614 1.3125 60 0.0000 0.0000 0.0000 0.0000 61 2.1444 2.1080 -0.0249 -0.0364 1.4626 62 2.0695 1.9002 -0.1745 -0.1693 0.9701 63 -2.1457 -2.5240 2.6401 -0.3783 -0.1433 64 -0.0305 -0.1265 0.0091 -0.0960 65 -1.0589 -1.2376 -0.1743 -0.1787 1.0253 66 1.0092 0.6214 -0.5013 -0.3878 0.7735 67 3.1244 3.0190 -3.1323 -0.1054 0.0337 68 0.0000 0.0000 0.0000 0.0000 69 -2.1015 -2.0504 0.0468 0.0511 1.0926 70 2.0871 2.0721 0.0219 -0.0150 -0.6823 71 -2.0871 -2.0721 -0.0219 0.0150 -0.6823 72 2.0946 2.1607 0.0249 0.0661 2.6575 73 0.0000 0.0000 0.0000 0.0000 74 2.1015 2.0504 -0.0468 -0.0511 1.0926 75 0.0000 0.0000 0.0000 0.0000 76 -2.0946 -2.1607 -0.0249 -0.0661 2.6575 77 -2.0695 -1.9002 0.1745 0.1693 0.9701 78 1.0589 1.2376 0.1743 0.1787 1.0253 79 0.0305 0.1265 -0.0091 0.0960 80 -3.1244 -3.0190 3.1323 0.1054 0.0337 81 2.1457 2.5240 -2.6401 0.3783 -0.1433 82 -1.0092 -0.6214 0.5013 0.3878 0.7735 83 1.7205 1.8931 0.1745 0.1726 0.9893 84 -0.0123 0.0762 -0.0091 0.0885 85 3.1345 -2.7350 -2.6401 -5.8695 2.2232 86 -1.4074 -1.2446 0.1743 0.1628 0.9340 87 -3.1402 -3.0616 3.1323 0.0787 0.0251 88 0.0066 0.4105 0.5013 0.4039 0.8056 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) 2.475 3.3633 1.5481 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) 2.4364 1.5481 3.3633 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) 80.1962 61.0049 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5492 121.87 112.9024 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0241 121.6568 113.0452 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1968 98.0465 111.4182 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.0419 111.9922 112.9234 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8561 116.4726 106.6562 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3669 125.2991 125.2991 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3515 118.9833 115.7134 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2812 115.7134 118.9833 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.027 100.0 61.0049 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.9761 112.9024 121.87 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4688 113.0452 121.6568 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.731 111.4182 98.0465 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.1699 112.9234 111.9922 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.7876 106.6562 116.4726 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.027 100.0 61.0049 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.1699 112.9234 111.9922 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.731 111.4182 98.0465 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4688 113.0452 121.6568 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.9761 112.9024 121.87 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7876 106.6562 116.4726 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3669 125.2991 125.2991 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2812 115.7134 118.9833 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3515 118.9833 115.7134 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1962 61.0049 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.0419 111.9922 112.9234 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1968 98.0465 111.4182 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.0241 121.6568 113.0452 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5492 121.87 112.9024 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8561 116.4726 106.6562 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -108.4665 -98.5762 -118.5712 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 71.3129 80.6401 60.6679 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 156.7017 -179.595 122.9372 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -23.5189 -0.3787 -57.8237 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -4.3647 0.7051 1.7482 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 175.4147 179.9214 -179.0127 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 118.5635 115.0433 120.4076 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -120.6586 -122.094 -119.5806 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 120.6586 122.094 119.5806 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -120.7779 -122.8626 -120.0118 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -118.5635 -115.0433 -120.4076 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 120.7779 122.8626 120.0118 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 108.8731 118.5712 98.5762 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -144.6141 -122.9372 179.595 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -7.2472 -1.7482 -0.7051 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -70.9066 -60.6679 -80.6401 estimate D2E/DX2 ! ! D20 D(8,2,3,13) 35.6063 57.8237 0.3787 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 172.9732 179.0127 -179.9214 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -117.4772 -120.4076 -115.0433 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 118.723 119.5806 122.094 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -118.723 -119.5806 -122.094 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 123.7997 120.0118 122.8626 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 117.4772 120.4076 115.0433 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -123.7997 -120.0118 -122.8626 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -108.8731 -118.5712 -98.5762 estimate D2E/DX2 ! ! D32 D(3,4,5,9) 70.9066 60.6679 80.6401 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 7.2472 1.7482 0.7051 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -172.9732 -179.0127 179.9214 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 144.6141 122.9372 -179.595 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -35.6063 -57.8237 -0.3787 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 108.4665 98.5762 118.5712 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 4.3647 -0.7051 -1.7482 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -156.7017 179.595 -122.9372 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -71.3129 -80.6401 -60.6679 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -175.4147 -179.9214 179.0127 estimate D2E/DX2 ! ! D42 D(9,5,6,11) 23.5189 0.3787 57.8237 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 -1.012763 -2.267112 1.509080 2 6 0 -0.331758 -1.779876 0.367725 3 6 0 -0.817024 -0.775183 -0.513641 4 6 0 0.955687 0.495648 0.572041 5 6 0 1.118243 -0.740391 1.255766 6 6 0 0.787987 -0.976180 2.611935 7 1 0 -0.798665 -3.255529 1.924350 8 1 0 0.648244 -2.207988 0.147513 9 1 0 1.528394 -1.577021 0.686553 10 1 0 0.305264 -0.192348 3.201642 11 1 0 1.256352 -1.782317 3.182928 12 1 0 -1.961715 -1.817514 1.813249 13 1 0 -0.600586 -0.836158 -1.583544 14 1 0 -1.841238 -0.416449 -0.381499 15 1 0 0.657899 1.375148 1.149077 16 1 0 1.683003 0.800915 -0.184979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415577 0.000000 3 C 2.521025 1.421864 0.000000 4 C 3.519330 2.622455 2.436435 0.000000 5 C 2.633673 1.992901 2.622455 1.421864 0.000000 6 C 2.474974 2.633673 3.519330 2.521025 1.415577 7 H 1.093277 2.195139 3.477967 4.356354 3.232254 8 H 2.148559 1.091869 2.153384 2.753978 1.898148 9 H 2.758669 1.898148 2.753978 2.153384 1.091869 10 H 2.984394 3.310155 3.924608 2.794851 2.178926 11 H 2.861062 3.232254 4.356354 3.477967 2.195139 12 H 1.093237 2.178926 2.794851 3.924608 3.310155 13 H 3.432469 2.184107 1.093277 2.973590 3.320426 14 H 2.772295 2.167672 1.093237 3.092563 3.397662 15 H 4.023279 3.397662 3.092563 1.093237 2.167672 16 H 4.421513 3.320426 2.973590 1.093277 2.184107 6 7 8 9 10 6 C 0.000000 7 H 2.861062 0.000000 8 H 2.758669 2.519532 0.000000 9 H 2.148559 3.124858 1.209689 0.000000 10 H 1.093237 3.497601 3.675343 3.120743 0.000000 11 H 1.093277 2.824441 3.124858 2.519532 1.852814 12 H 2.984394 1.852814 3.120743 3.675343 3.115765 13 H 4.421513 4.265901 2.537331 3.199183 4.912541 14 H 4.023279 3.803193 3.112393 3.720495 4.182893 15 H 2.772295 4.915872 3.720495 3.112393 2.606611 16 H 3.432469 5.202181 3.199183 2.537331 3.788659 11 12 13 14 15 11 H 0.000000 12 H 3.497601 0.000000 13 H 5.202181 3.788659 0.000000 14 H 4.915872 2.606611 1.777719 0.000000 15 H 3.803193 4.182893 3.733748 3.434846 0.000000 16 H 4.265901 4.912541 3.138593 3.733748 1.777719 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 -0.718722 1.047367 1.237487 2 6 0 0.373566 0.179804 0.996450 3 6 0 0.373566 -1.224659 1.218218 4 6 0 0.373566 -1.224659 -1.218218 5 6 0 0.373566 0.179804 -0.996450 6 6 0 -0.718722 1.047367 -1.237487 7 1 0 -0.572252 2.116605 1.412220 8 1 0 1.290598 0.624635 0.604845 9 1 0 1.290598 0.624635 -0.604845 10 1 0 -1.681024 0.639336 -1.557883 11 1 0 -0.572252 2.116605 -1.412220 12 1 0 -1.681024 0.639336 1.557883 13 1 0 1.281541 -1.722235 1.569297 14 1 0 -0.489324 -1.673415 1.717423 15 1 0 -0.489324 -1.673415 -1.717423 16 1 0 1.281541 -1.722235 -1.569297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2842241 3.7906288 2.3165850 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 226.5293840595 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) = -231.411583194 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 -- -11.17940 -11.17858 -11.17844 -11.17775 -11.17578 Alpha occ. eigenvalues -- -11.17491 -1.10924 -1.01574 -0.92389 -0.87925 Alpha occ. eigenvalues -- -0.82553 -0.71034 -0.66471 -0.60734 -0.60327 Alpha occ. eigenvalues -- -0.56702 -0.54271 -0.53079 -0.51104 -0.48723 Alpha occ. eigenvalues -- -0.44011 -0.26584 -0.25401 Alpha virt. eigenvalues -- 0.09319 0.11014 0.23611 0.29126 0.30397 Alpha virt. eigenvalues -- 0.31685 0.34754 0.34791 0.35536 0.35719 Alpha virt. eigenvalues -- 0.36969 0.39226 0.48979 0.50358 0.54016 Alpha virt. eigenvalues -- 0.58121 0.62256 0.83010 0.86551 0.94703 Alpha virt. eigenvalues -- 0.97205 0.97876 1.02553 1.02878 1.03978 Alpha virt. eigenvalues -- 1.05843 1.05924 1.10874 1.15479 1.21391 Alpha virt. eigenvalues -- 1.21431 1.25349 1.27522 1.30774 1.30992 Alpha virt. eigenvalues -- 1.34695 1.34785 1.35608 1.36001 1.37082 Alpha virt. eigenvalues -- 1.43270 1.45596 1.59829 1.62257 1.67287 Alpha virt. eigenvalues -- 1.77107 1.82398 2.06222 2.11033 2.31782 Alpha virt. eigenvalues -- 2.95108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271555 0.495560 -0.070657 -0.003619 -0.056362 -0.005900 2 C 0.495560 5.861399 0.432496 -0.054482 -0.506475 -0.056362 3 C -0.070657 0.432496 5.249213 0.074920 -0.054482 -0.003619 4 C -0.003619 -0.054482 0.074920 5.249213 0.432496 -0.070657 5 C -0.056362 -0.506475 -0.054482 0.432496 5.861399 0.495560 6 C -0.005900 -0.056362 -0.003619 -0.070657 0.495560 5.271555 7 H 0.389424 -0.047072 0.001756 -0.000026 0.000844 -0.000666 8 H -0.045463 0.423651 -0.045091 0.002990 -0.054178 0.001724 9 H 0.001724 -0.054178 0.002990 -0.045091 0.423651 -0.045463 10 H -0.000916 0.000987 0.000133 0.000593 -0.051632 0.393136 11 H -0.000666 0.000844 -0.000026 0.001756 -0.047072 0.389424 12 H 0.393136 -0.051632 0.000593 0.000133 0.000987 -0.000916 13 H 0.002010 -0.047782 0.387874 -0.001748 0.000581 -0.000011 14 H -0.000227 -0.052827 0.391249 -0.000163 0.001134 0.000104 15 H 0.000104 0.001134 -0.000163 0.391249 -0.052827 -0.000227 16 H -0.000011 0.000581 -0.001748 0.387874 -0.047782 0.002010 7 8 9 10 11 12 1 C 0.389424 -0.045463 0.001724 -0.000916 -0.000666 0.393136 2 C -0.047072 0.423651 -0.054178 0.000987 0.000844 -0.051632 3 C 0.001756 -0.045091 0.002990 0.000133 -0.000026 0.000593 4 C -0.000026 0.002990 -0.045091 0.000593 0.001756 0.000133 5 C 0.000844 -0.054178 0.423651 -0.051632 -0.047072 0.000987 6 C -0.000666 0.001724 -0.045463 0.393136 0.389424 -0.000916 7 H 0.463182 -0.000759 0.000117 0.000005 -0.000069 -0.022382 8 H -0.000759 0.505092 -0.030438 -0.000097 0.000117 0.001979 9 H 0.000117 -0.030438 0.505092 0.001979 -0.000759 -0.000097 10 H 0.000005 -0.000097 0.001979 0.466334 -0.022382 -0.000165 11 H -0.000069 0.000117 -0.000759 -0.022382 0.463182 0.000005 12 H -0.022382 0.001979 -0.000097 -0.000165 0.000005 0.466334 13 H -0.000049 -0.002141 0.000155 0.000001 0.000000 -0.000010 14 H 0.000027 0.002255 -0.000116 -0.000015 0.000001 0.001587 15 H 0.000001 -0.000116 0.002255 0.001587 0.000027 -0.000015 16 H 0.000000 0.000155 -0.002141 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002010 -0.000227 0.000104 -0.000011 2 C -0.047782 -0.052827 0.001134 0.000581 3 C 0.387874 0.391249 -0.000163 -0.001748 4 C -0.001748 -0.000163 0.391249 0.387874 5 C 0.000581 0.001134 -0.052827 -0.047782 6 C -0.000011 0.000104 -0.000227 0.002010 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002141 0.002255 -0.000116 0.000155 9 H 0.000155 -0.000116 0.002255 -0.002141 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 0.482626 -0.032473 0.000011 -0.000108 14 H -0.032473 0.486131 -0.000137 0.000011 15 H 0.000011 -0.000137 0.486131 -0.032473 16 H -0.000108 0.000011 -0.032473 0.482626 Mulliken charges: 1 1 C -0.369693 2 C -0.345842 3 C -0.365440 4 C -0.365440 5 C -0.345842 6 C -0.369693 7 H 0.215668 8 H 0.240320 9 H 0.240320 10 H 0.210461 11 H 0.215668 12 H 0.210461 13 H 0.211065 14 H 0.203460 15 H 0.203460 16 H 0.211065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056436 2 C -0.105522 3 C 0.049086 4 C 0.049086 5 C -0.105522 6 C 0.056436 Electronic spatial extent (au): = 605.0661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1819 Y= 0.4971 Z= 0.0000 Tot= 0.5294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7765 YY= -37.4052 ZZ= -42.7642 XY= -0.2085 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2055 YY= 1.5767 ZZ= -3.7822 XY= -0.2085 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2802 YYY= 6.6022 ZZZ= 0.0000 XYY= 0.6075 XXY= -1.1429 XXZ= 0.0000 XZZ= -4.6296 YZZ= -5.6226 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2847 YYYY= -291.6949 ZZZZ= -426.9164 XXXY= 48.7123 XXXZ= 0.0000 YYYX= 46.4801 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1364 XXZZ= -82.8079 YYZZ= -100.7242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.3520 N-N= 2.265293840595D+02 E-N=-9.907042080249D+02 KE= 2.308281411438D+02 Symmetry A' KE= 1.149078066234D+02 Symmetry A" KE= 1.159203345204D+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 0.006316250 0.012263847 -0.053228798 2 6 -0.134320965 -0.089147742 -0.044371367 3 6 -0.004012381 -0.023116061 0.014323145 4 6 0.008493502 -0.014150770 0.021982268 5 6 0.104327401 0.081935916 0.101786830 6 6 0.024835475 0.025540019 -0.041886853 7 1 0.007830930 0.018548804 -0.000577905 8 1 -0.066684737 -0.029482798 -0.027325396 9 1 0.044014242 0.049875743 0.040471269 10 1 0.004866716 -0.009528555 -0.009882997 11 1 -0.014164053 0.002780910 -0.014048549 12 1 0.013354686 -0.003443649 -0.004684611 13 1 0.016882823 0.006839518 0.016056857 14 1 0.014599102 0.002848152 0.010370593 15 1 -0.009744107 -0.014603152 -0.004538202 16 1 -0.016594884 -0.017160179 -0.004446284 ------------------------------------------------------------------- Cartesian Forces: Max 0.134320965 RMS 0.040484836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112749888 RMS 0.036688918 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 0.03173 Eigenvalues --- 0.03226 0.03674 0.03859 0.04861 0.04877 Eigenvalues --- 0.05070 0.05099 0.05181 0.05972 0.07411 Eigenvalues --- 0.07466 0.07728 0.08234 0.08390 0.08834 Eigenvalues --- 0.08841 0.10064 0.10232 0.12575 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 0.34598 0.34598 0.38109 0.40746 Eigenvalues --- 0.41720 0.428841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 1 0.23033 0.22307 0.22215 0.22215 0.22133 D11 D12 D27 D28 D23 1 0.22133 0.21958 0.21396 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 0.05481 -0.05481 0.01909 0.05099 2 R2 -0.58254 0.58254 0.00000 0.01764 3 R3 0.00413 -0.00413 0.00000 0.01841 4 R4 0.00303 -0.00303 -0.03443 0.01841 5 R5 -0.05481 0.05481 0.06975 0.03173 6 R6 0.00000 0.00000 0.00000 0.03226 7 R7 0.58254 -0.58254 0.00000 0.03674 8 R8 -0.00413 0.00413 0.07070 0.03859 9 R9 -0.00303 0.00303 -0.00213 0.04861 10 R10 -0.05481 0.05481 0.00000 0.04877 11 R11 -0.00303 0.00303 0.00000 0.05070 12 R12 -0.00413 0.00413 0.00000 0.00732 13 R13 0.05481 -0.05481 0.00614 0.05181 14 R14 0.00000 0.00000 0.00150 0.05972 15 R15 0.00303 -0.00303 0.00000 0.07411 16 R16 0.00413 -0.00413 0.01039 0.07466 17 A1 0.11365 -0.11365 0.01306 0.07728 18 A2 -0.01405 0.01405 0.00000 0.08234 19 A3 -0.01328 0.01328 0.00080 0.08390 20 A4 0.03507 -0.03507 0.00000 0.08834 21 A5 -0.00565 0.00565 0.00066 0.08841 22 A6 -0.01875 0.01875 0.00000 0.10064 23 A7 0.00038 -0.00038 -0.08343 0.10232 24 A8 -0.00984 0.00984 0.00000 0.12575 25 A9 0.00946 -0.00946 0.00087 0.15996 26 A10 -0.11335 0.11335 0.00000 0.16000 27 A11 0.03654 -0.03654 0.00000 0.17477 28 A12 0.03442 -0.03442 0.06553 0.21943 29 A13 -0.03824 0.03824 -0.00164 0.34434 30 A14 0.00300 -0.00300 0.00000 0.34437 31 A15 0.03172 -0.03172 -0.01410 0.34437 32 A16 -0.11335 0.11335 0.00000 0.34437 33 A17 0.00300 -0.00300 -0.00102 0.34440 34 A18 -0.03824 0.03824 0.00000 0.34441 35 A19 0.03442 -0.03442 -0.01290 0.34441 36 A20 0.03654 -0.03654 0.00000 0.34441 37 A21 0.03172 -0.03172 -0.03025 0.34598 38 A22 0.00038 -0.00038 -0.00004 0.34598 39 A23 0.00946 -0.00946 0.00000 0.38109 40 A24 -0.00984 0.00984 0.00000 0.40746 41 A25 0.11365 -0.11365 -0.01918 0.41720 42 A26 -0.00565 0.00565 -0.07241 0.42884 43 A27 0.03507 -0.03507 0.000001000.00000 44 A28 -0.01328 0.01328 0.000001000.00000 45 A29 -0.01405 0.01405 0.000001000.00000 46 A30 -0.01875 0.01875 0.000001000.00000 47 D1 -0.05545 0.05545 0.000001000.00000 48 D2 -0.05513 0.05513 0.000001000.00000 49 D3 -0.16690 0.16690 0.000001000.00000 50 D4 -0.16658 0.16658 0.000001000.00000 51 D5 0.00125 -0.00125 0.000001000.00000 52 D6 0.00156 -0.00156 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01525 -0.01525 0.000001000.00000 55 D9 0.00824 -0.00824 0.000001000.00000 56 D10 -0.00824 0.00824 0.000001000.00000 57 D11 0.00702 -0.00702 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01525 0.01525 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00702 0.00702 0.000001000.00000 62 D16 -0.05564 0.05564 0.000001000.00000 63 D17 -0.16244 0.16244 0.000001000.00000 64 D18 -0.00248 0.00248 0.000001000.00000 65 D19 -0.05592 0.05592 0.000001000.00000 66 D20 -0.16271 0.16271 0.000001000.00000 67 D21 -0.00276 0.00276 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01719 -0.01719 0.000001000.00000 70 D24 0.00435 -0.00435 0.000001000.00000 71 D25 -0.00435 0.00435 0.000001000.00000 72 D26 0.01285 -0.01285 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01719 0.01719 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01285 0.01285 0.000001000.00000 77 D31 0.05564 -0.05564 0.000001000.00000 78 D32 0.05592 -0.05592 0.000001000.00000 79 D33 0.00248 -0.00248 0.000001000.00000 80 D34 0.00276 -0.00276 0.000001000.00000 81 D35 0.16244 -0.16244 0.000001000.00000 82 D36 0.16271 -0.16271 0.000001000.00000 83 D37 0.05545 -0.05545 0.000001000.00000 84 D38 -0.00125 0.00125 0.000001000.00000 85 D39 0.16690 -0.16690 0.000001000.00000 86 D40 0.05513 -0.05513 0.000001000.00000 87 D41 -0.00156 0.00156 0.000001000.00000 88 D42 0.16658 -0.16658 0.000001000.00000 RFO step: Lambda0=5.734818264D-02 Lambda=-1.26502236D-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)= 0.03523119 RMS(Int)= 0.00317853 Iteration 2 RMS(Cart)= 0.00446227 RMS(Int)= 0.00025460 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025459 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67505 -0.08901 0.00000 0.00965 0.00966 2.68472 R2 4.67702 0.11275 0.00000 -0.16180 -0.16187 4.51515 R3 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 R4 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R5 2.68693 -0.05784 0.00000 -0.02457 -0.02459 2.66235 R6 2.06333 -0.04278 0.00000 -0.00510 -0.00510 2.05824 R7 4.60420 0.08796 0.00000 0.23023 0.23031 4.83451 R8 2.06600 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R9 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06351 R10 2.68693 -0.05784 0.00000 -0.02457 -0.02459 2.66235 R11 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06351 R12 2.06600 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R13 2.67505 -0.08901 0.00000 0.00965 0.00966 2.68472 R14 2.06333 -0.04278 0.00000 -0.00510 -0.00510 2.05824 R15 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R16 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 A1 1.39969 0.04222 0.00000 0.04987 0.04976 1.44945 A2 2.12143 -0.00341 0.00000 -0.00582 -0.00696 2.11448 A3 2.09482 -0.00628 0.00000 -0.00564 -0.00583 2.08898 A4 1.73131 0.01524 0.00000 0.01576 0.01609 1.74740 A5 1.86823 -0.05293 0.00000 -0.01398 -0.01399 1.85424 A6 2.02207 0.00757 0.00000 -0.00530 -0.00556 2.01651 A7 2.18807 0.06024 0.00000 0.00841 0.00842 2.19649 A8 2.04817 -0.03090 0.00000 -0.00766 -0.00767 2.04050 A9 2.04694 -0.02942 0.00000 -0.00078 -0.00079 2.04615 A10 1.41419 0.04892 0.00000 -0.02639 -0.02646 1.38773 A11 2.09398 -0.00988 0.00000 0.01056 0.01010 2.10408 A12 2.06767 -0.01339 0.00000 0.00890 0.00842 2.07609 A13 1.89771 0.01088 0.00000 -0.01071 -0.01060 1.88711 A14 2.04500 -0.05659 0.00000 -0.01217 -0.01202 2.03298 A15 1.89870 0.01840 0.00000 0.01419 0.01384 1.91254 A16 1.41419 0.04892 0.00000 -0.02639 -0.02646 1.38773 A17 2.04500 -0.05659 0.00000 -0.01217 -0.01202 2.03298 A18 1.89771 0.01088 0.00000 -0.01071 -0.01060 1.88711 A19 2.06767 -0.01339 0.00000 0.00890 0.00842 2.07609 A20 2.09398 -0.00988 0.00000 0.01056 0.01010 2.10408 A21 1.89870 0.01840 0.00000 0.01419 0.01384 1.91254 A22 2.18807 0.06024 0.00000 0.00841 0.00842 2.19649 A23 2.04694 -0.02942 0.00000 -0.00078 -0.00079 2.04615 A24 2.04817 -0.03090 0.00000 -0.00766 -0.00767 2.04050 A25 1.39969 0.04222 0.00000 0.04987 0.04976 1.44945 A26 1.86823 -0.05293 0.00000 -0.01398 -0.01399 1.85424 A27 1.73131 0.01524 0.00000 0.01576 0.01609 1.74740 A28 2.09482 -0.00628 0.00000 -0.00564 -0.00583 2.08898 A29 2.12143 -0.00341 0.00000 -0.00582 -0.00696 2.11448 A30 2.02207 0.00757 0.00000 -0.00530 -0.00556 2.01651 D1 -1.89310 0.07217 0.00000 0.00246 0.00251 -1.89059 D2 1.24465 0.04819 0.00000 -0.00458 -0.00453 1.24011 D3 2.73496 0.02838 0.00000 -0.04683 -0.04665 2.68831 D4 -0.41048 0.00440 0.00000 -0.05387 -0.05370 -0.46418 D5 -0.07618 0.03455 0.00000 0.01404 0.01401 -0.06217 D6 3.06156 0.01057 0.00000 0.00700 0.00696 3.06853 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.06932 0.00578 0.00000 0.00723 0.00691 2.07623 D9 -2.10589 0.00145 0.00000 0.00330 0.00271 -2.10318 D10 2.10589 -0.00145 0.00000 -0.00330 -0.00271 2.10318 D11 -2.10797 0.00433 0.00000 0.00393 0.00420 -2.10377 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.06932 -0.00578 0.00000 -0.00723 -0.00691 -2.07623 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.10797 -0.00433 0.00000 -0.00393 -0.00420 2.10377 D16 1.90019 -0.06925 0.00000 -0.03980 -0.03971 1.86048 D17 -2.52399 -0.02961 0.00000 -0.06674 -0.06689 -2.59088 D18 -0.12649 -0.02922 0.00000 -0.01282 -0.01268 -0.13917 D19 -1.23755 -0.04529 0.00000 -0.03275 -0.03263 -1.27019 D20 0.62145 -0.00564 0.00000 -0.05969 -0.05981 0.56164 D21 3.01895 -0.00526 0.00000 -0.00577 -0.00560 3.01335 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.05036 -0.00416 0.00000 0.00415 0.00409 -2.04628 D24 2.07211 0.00431 0.00000 0.00317 0.00322 2.07532 D25 -2.07211 -0.00431 0.00000 -0.00317 -0.00322 -2.07532 D26 2.16071 -0.00847 0.00000 0.00099 0.00087 2.16158 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.05036 0.00416 0.00000 -0.00415 -0.00409 2.04628 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.16071 0.00847 0.00000 -0.00099 -0.00087 -2.16158 D31 -1.90019 0.06925 0.00000 0.03980 0.03971 -1.86048 D32 1.23755 0.04529 0.00000 0.03275 0.03263 1.27019 D33 0.12649 0.02922 0.00000 0.01282 0.01268 0.13917 D34 -3.01895 0.00526 0.00000 0.00577 0.00560 -3.01335 D35 2.52399 0.02961 0.00000 0.06674 0.06689 2.59088 D36 -0.62145 0.00564 0.00000 0.05969 0.05981 -0.56164 D37 1.89310 -0.07217 0.00000 -0.00246 -0.00251 1.89059 D38 0.07618 -0.03455 0.00000 -0.01404 -0.01401 0.06217 D39 -2.73496 -0.02838 0.00000 0.04683 0.04665 -2.68831 D40 -1.24465 -0.04819 0.00000 0.00458 0.00453 -1.24011 D41 -3.06156 -0.01057 0.00000 -0.00700 -0.00696 -3.06853 D42 0.41048 -0.00440 0.00000 0.05387 0.05370 0.46418 Item Value Threshold Converged? Maximum Force 0.112750 0.000450 NO RMS Force 0.036689 0.000300 NO Maximum Displacement 0.093560 0.001800 NO RMS Displacement 0.038407 0.001200 NO Predicted change in Energy=-1.885473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986150 -2.242730 1.533203 2 6 0 -0.350354 -1.786812 0.347343 3 6 0 -0.856283 -0.815580 -0.539004 4 6 0 1.005101 0.518820 0.600985 5 6 0 1.137817 -0.719964 1.258760 6 6 0 0.752275 -0.996477 2.597887 7 1 0 -0.783460 -3.238210 1.936537 8 1 0 0.619431 -2.221804 0.109445 9 1 0 1.565257 -1.543755 0.688709 10 1 0 0.255754 -0.222859 3.188957 11 1 0 1.234410 -1.791627 3.172365 12 1 0 -1.927423 -1.787948 1.851888 13 1 0 -0.632108 -0.867659 -1.606199 14 1 0 -1.875159 -0.449549 -0.396526 15 1 0 0.694759 1.392789 1.177399 16 1 0 1.723454 0.821010 -0.163554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420691 0.000000 3 C 2.519458 1.408853 0.000000 4 C 3.529911 2.686547 2.558310 0.000000 5 C 2.627807 2.045361 2.686547 1.408853 0.000000 6 C 2.389314 2.627807 3.529911 2.519458 1.420691 7 H 1.093042 2.195376 3.464498 4.370117 3.239174 8 H 2.146023 1.089172 2.139085 2.810939 1.960912 9 H 2.776944 1.960912 2.810939 2.139085 1.089172 10 H 2.892011 3.299711 3.935180 2.794496 2.179635 11 H 2.796647 3.239174 4.370117 3.464498 2.195376 12 H 1.092878 2.179635 2.794496 3.935180 3.299711 13 H 3.445578 2.177281 1.091728 3.078057 3.370821 14 H 2.780232 2.160242 1.091965 3.198228 3.448350 15 H 4.021076 3.448350 3.198228 1.091965 2.160242 16 H 4.428030 3.370821 3.078057 1.091728 2.177281 6 7 8 9 10 6 C 0.000000 7 H 2.796647 0.000000 8 H 2.776944 2.517826 0.000000 9 H 2.146023 3.153526 1.299956 0.000000 10 H 1.092878 3.426494 3.689368 3.116216 0.000000 11 H 1.093042 2.773386 3.153526 2.517826 1.849074 12 H 2.892011 1.849074 3.116216 3.689368 3.000587 13 H 4.428030 4.265372 2.518629 3.248403 4.919104 14 H 4.021076 3.796264 3.101592 3.769812 4.177064 15 H 2.780232 4.920119 3.769812 3.101592 2.617138 16 H 3.445578 5.212703 3.248403 2.518629 3.805672 11 12 13 14 15 11 H 0.000000 12 H 3.426494 0.000000 13 H 5.212703 3.805672 0.000000 14 H 4.920119 2.617138 1.784181 0.000000 15 H 3.796264 4.177064 3.823430 3.532128 0.000000 16 H 4.265372 4.919104 3.237514 3.823430 1.784181 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 -0.726024 1.047840 1.194657 2 6 0 0.377550 0.169825 1.022680 3 6 0 0.377550 -1.215487 1.279155 4 6 0 0.377550 -1.215487 -1.279155 5 6 0 0.377550 0.169825 -1.022680 6 6 0 -0.726024 1.047840 -1.194657 7 1 0 -0.576219 2.113402 1.386693 8 1 0 1.302538 0.607757 0.649978 9 1 0 1.302538 0.607757 -0.649978 10 1 0 -1.695182 0.645719 -1.500293 11 1 0 -0.576219 2.113402 -1.386693 12 1 0 -1.695182 0.645719 1.500293 13 1 0 1.285837 -1.717040 1.618757 14 1 0 -0.491428 -1.662906 1.766064 15 1 0 -0.491428 -1.662906 -1.766064 16 1 0 1.285837 -1.717040 -1.618757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2902389 3.7147087 2.2902797 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 225.7719624709 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000675 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) = -231.438349747 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 0.015720254 0.021129746 -0.014247941 2 6 -0.115345772 -0.054685881 -0.070732103 3 6 -0.015577734 -0.054493581 0.017058575 4 6 0.031215062 -0.020948484 0.045716431 5 6 0.094148698 0.095497758 0.057571034 6 6 -0.007722541 0.004323936 -0.028605285 7 1 0.005565765 0.016451118 -0.003841263 8 1 -0.053960902 -0.022972617 -0.020543441 9 1 0.033927778 0.040033541 0.033283247 10 1 0.006187721 -0.008803761 -0.009533601 11 1 -0.010322758 0.005060860 -0.013572056 12 1 0.012500387 -0.004278299 -0.005667461 13 1 0.018513107 0.010180473 0.015652911 14 1 0.013753146 0.003480233 0.009543212 15 1 -0.009637661 -0.013288308 -0.004782292 16 1 -0.018964551 -0.016686733 -0.007299967 ------------------------------------------------------------------- Cartesian Forces: Max 0.115345772 RMS 0.035978214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091492515 RMS 0.030668770 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 --- -0.15722 0.00718 0.01776 0.01841 0.01973 Eigenvalues --- 0.03208 0.03440 0.03798 0.04753 0.04766 Eigenvalues --- 0.05226 0.05278 0.05595 0.06013 0.07436 Eigenvalues --- 0.07455 0.07823 0.08111 0.08257 0.08664 Eigenvalues --- 0.08722 0.10091 0.11347 0.12452 0.15980 Eigenvalues --- 0.15999 0.17540 0.21957 0.34401 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34571 0.34598 0.37528 0.38211 Eigenvalues --- 0.40721 0.428161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 1 0.57713 -0.57523 -0.17150 0.17150 0.17133 D39 D35 D17 D20 D36 1 -0.17133 -0.16869 0.16869 0.16842 -0.16842 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05457 -0.05457 -0.02187 -0.15722 2 R2 -0.57713 0.57713 0.00000 0.00718 3 R3 0.00411 -0.00411 0.00000 0.01776 4 R4 0.00303 -0.00303 0.00000 0.01841 5 R5 -0.05427 0.05427 -0.00622 0.01973 6 R6 0.00014 -0.00014 0.00000 0.03208 7 R7 0.57523 -0.57523 -0.01408 0.03440 8 R8 -0.00402 0.00402 0.00000 0.03798 9 R9 -0.00295 0.00295 -0.00996 0.04753 10 R10 -0.05427 0.05427 0.00000 0.04766 11 R11 -0.00295 0.00295 0.03735 0.05226 12 R12 -0.00402 0.00402 0.00000 0.05278 13 R13 0.05457 -0.05457 0.04858 0.05595 14 R14 0.00014 -0.00014 -0.00657 0.06013 15 R15 0.00303 -0.00303 0.00250 0.07436 16 R16 0.00411 -0.00411 0.00000 0.07455 17 A1 0.11182 -0.11182 0.00423 0.07823 18 A2 -0.02004 0.02004 0.00000 0.08111 19 A3 -0.01581 0.01581 -0.00341 0.08257 20 A4 0.04188 -0.04188 0.00223 0.08664 21 A5 0.00153 -0.00153 0.00000 0.08722 22 A6 -0.02312 0.02312 0.00000 0.10091 23 A7 -0.00033 0.00033 -0.08575 0.11347 24 A8 -0.00936 0.00936 0.00000 0.12452 25 A9 0.00968 -0.00968 0.00015 0.15980 26 A10 -0.11256 0.11256 0.00000 0.15999 27 A11 0.03387 -0.03387 0.00000 0.17540 28 A12 0.03246 -0.03246 0.05658 0.21957 29 A13 -0.04300 0.04300 -0.00981 0.34401 30 A14 -0.00251 0.00251 0.00019 0.34434 31 A15 0.03511 -0.03511 0.00000 0.34437 32 A16 -0.11256 0.11256 0.00000 0.34437 33 A17 -0.00251 0.00251 -0.00068 0.34439 34 A18 -0.04300 0.04300 -0.00255 0.34441 35 A19 0.03246 -0.03246 0.00000 0.34441 36 A20 0.03387 -0.03387 0.00000 0.34441 37 A21 0.03511 -0.03511 -0.02916 0.34571 38 A22 -0.00033 0.00033 0.00000 0.34598 39 A23 0.00968 -0.00968 -0.01987 0.37528 40 A24 -0.00936 0.00936 0.00000 0.38211 41 A25 0.11182 -0.11182 0.00000 0.40721 42 A26 0.00153 -0.00153 -0.06705 0.42816 43 A27 0.04188 -0.04188 0.000001000.00000 44 A28 -0.01581 0.01581 0.000001000.00000 45 A29 -0.02004 0.02004 0.000001000.00000 46 A30 -0.02312 0.02312 0.000001000.00000 47 D1 -0.05516 0.05516 0.000001000.00000 48 D2 -0.05533 0.05533 0.000001000.00000 49 D3 -0.17133 0.17133 0.000001000.00000 50 D4 -0.17150 0.17150 0.000001000.00000 51 D5 0.00856 -0.00856 0.000001000.00000 52 D6 0.00839 -0.00839 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01324 -0.01324 0.000001000.00000 55 D9 0.00677 -0.00677 0.000001000.00000 56 D10 -0.00677 0.00677 0.000001000.00000 57 D11 0.00647 -0.00647 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01324 0.01324 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00647 0.00647 0.000001000.00000 62 D16 -0.05438 0.05438 0.000001000.00000 63 D17 -0.16869 0.16869 0.000001000.00000 64 D18 0.00584 -0.00584 0.000001000.00000 65 D19 -0.05410 0.05410 0.000001000.00000 66 D20 -0.16842 0.16842 0.000001000.00000 67 D21 0.00611 -0.00611 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01616 -0.01616 0.000001000.00000 70 D24 0.00640 -0.00640 0.000001000.00000 71 D25 -0.00640 0.00640 0.000001000.00000 72 D26 0.00977 -0.00977 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01616 0.01616 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00977 0.00977 0.000001000.00000 77 D31 0.05438 -0.05438 0.000001000.00000 78 D32 0.05410 -0.05410 0.000001000.00000 79 D33 -0.00584 0.00584 0.000001000.00000 80 D34 -0.00611 0.00611 0.000001000.00000 81 D35 0.16869 -0.16869 0.000001000.00000 82 D36 0.16842 -0.16842 0.000001000.00000 83 D37 0.05516 -0.05516 0.000001000.00000 84 D38 -0.00856 0.00856 0.000001000.00000 85 D39 0.17133 -0.17133 0.000001000.00000 86 D40 0.05533 -0.05533 0.000001000.00000 87 D41 -0.00839 0.00839 0.000001000.00000 88 D42 0.17150 -0.17150 0.000001000.00000 RFO step: Lambda0=2.985441803D-03 Lambda=-8.81747282D-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)= 0.07124155 RMS(Int)= 0.00248305 Iteration 2 RMS(Cart)= 0.00323883 RMS(Int)= 0.00048726 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00048722 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048722 ClnCor: largest displacement from symmetrization is 2.39D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68472 -0.05433 0.00000 -0.03246 -0.03246 2.65226 R2 4.51515 0.07183 0.00000 0.20532 0.20532 4.72047 R3 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 R4 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05544 R5 2.66235 -0.07738 0.00000 -0.04138 -0.04138 2.62097 R6 2.05824 -0.03438 0.00000 -0.02205 -0.02205 2.03618 R7 4.83451 0.09149 0.00000 0.09989 0.09988 4.93439 R8 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R9 2.06351 -0.01042 0.00000 -0.00659 -0.00659 2.05693 R10 2.66235 -0.07738 0.00000 -0.04138 -0.04138 2.62097 R11 2.06351 -0.01042 0.00000 -0.00659 -0.00659 2.05693 R12 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R13 2.68472 -0.05433 0.00000 -0.03246 -0.03246 2.65226 R14 2.05824 -0.03438 0.00000 -0.02205 -0.02205 2.03618 R15 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05544 R16 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 A1 1.44945 0.03978 0.00000 0.04332 0.04240 1.49184 A2 2.11448 -0.00474 0.00000 -0.00397 -0.00441 2.11007 A3 2.08898 -0.00597 0.00000 -0.00604 -0.00526 2.08372 A4 1.74740 0.01121 0.00000 0.00953 0.01003 1.75744 A5 1.85424 -0.04361 0.00000 -0.05114 -0.05097 1.80327 A6 2.01651 0.00723 0.00000 0.00865 0.00843 2.02494 A7 2.19649 0.04562 0.00000 0.03234 0.03238 2.22887 A8 2.04050 -0.02181 0.00000 -0.01359 -0.01390 2.02660 A9 2.04615 -0.02400 0.00000 -0.01909 -0.01940 2.02675 A10 1.38773 0.03388 0.00000 0.06286 0.06215 1.44988 A11 2.10408 -0.00571 0.00000 -0.00962 -0.01056 2.09352 A12 2.07609 -0.00885 0.00000 -0.01292 -0.01142 2.06467 A13 1.88711 0.00873 0.00000 0.01282 0.01328 1.90039 A14 2.03298 -0.04729 0.00000 -0.06387 -0.06390 1.96908 A15 1.91254 0.01559 0.00000 0.01332 0.01287 1.92541 A16 1.38773 0.03388 0.00000 0.06286 0.06215 1.44988 A17 2.03298 -0.04729 0.00000 -0.06387 -0.06390 1.96908 A18 1.88711 0.00873 0.00000 0.01282 0.01328 1.90039 A19 2.07609 -0.00885 0.00000 -0.01292 -0.01142 2.06467 A20 2.10408 -0.00571 0.00000 -0.00962 -0.01056 2.09352 A21 1.91254 0.01559 0.00000 0.01332 0.01287 1.92541 A22 2.19649 0.04562 0.00000 0.03234 0.03238 2.22887 A23 2.04615 -0.02400 0.00000 -0.01909 -0.01940 2.02675 A24 2.04050 -0.02181 0.00000 -0.01359 -0.01390 2.02660 A25 1.44945 0.03978 0.00000 0.04332 0.04240 1.49184 A26 1.85424 -0.04361 0.00000 -0.05114 -0.05097 1.80327 A27 1.74740 0.01121 0.00000 0.00953 0.01003 1.75744 A28 2.08898 -0.00597 0.00000 -0.00604 -0.00526 2.08372 A29 2.11448 -0.00474 0.00000 -0.00397 -0.00441 2.11007 A30 2.01651 0.00723 0.00000 0.00865 0.00843 2.02494 D1 -1.89059 0.05872 0.00000 0.10374 0.10403 -1.78656 D2 1.24011 0.03686 0.00000 0.06543 0.06544 1.30556 D3 2.68831 0.02180 0.00000 0.06673 0.06712 2.75543 D4 -0.46418 -0.00006 0.00000 0.02842 0.02854 -0.43564 D5 -0.06217 0.03055 0.00000 0.06887 0.06891 0.00674 D6 3.06853 0.00869 0.00000 0.03056 0.03033 3.09886 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.07623 0.00339 0.00000 0.00409 0.00337 2.07961 D9 -2.10318 -0.00015 0.00000 -0.00148 -0.00196 -2.10514 D10 2.10318 0.00015 0.00000 0.00148 0.00196 2.10514 D11 -2.10377 0.00355 0.00000 0.00557 0.00533 -2.09844 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.07623 -0.00339 0.00000 -0.00409 -0.00337 -2.07961 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.10377 -0.00355 0.00000 -0.00557 -0.00533 2.09844 D16 1.86048 -0.06048 0.00000 -0.09394 -0.09409 1.76639 D17 -2.59088 -0.03112 0.00000 -0.04343 -0.04384 -2.63472 D18 -0.13917 -0.02369 0.00000 -0.05315 -0.05319 -0.19236 D19 -1.27019 -0.03857 0.00000 -0.05555 -0.05554 -1.32572 D20 0.56164 -0.00921 0.00000 -0.00504 -0.00528 0.55635 D21 3.01335 -0.00178 0.00000 -0.01476 -0.01464 2.99871 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.04628 -0.00357 0.00000 -0.01170 -0.01036 -2.05663 D24 2.07532 0.00293 0.00000 0.00656 0.00752 2.08284 D25 -2.07532 -0.00293 0.00000 -0.00656 -0.00752 -2.08284 D26 2.16158 -0.00650 0.00000 -0.01825 -0.01787 2.14371 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.04628 0.00357 0.00000 0.01170 0.01036 2.05663 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.16158 0.00650 0.00000 0.01825 0.01787 -2.14371 D31 -1.86048 0.06048 0.00000 0.09394 0.09409 -1.76639 D32 1.27019 0.03857 0.00000 0.05555 0.05554 1.32572 D33 0.13917 0.02369 0.00000 0.05315 0.05319 0.19236 D34 -3.01335 0.00178 0.00000 0.01476 0.01464 -2.99871 D35 2.59088 0.03112 0.00000 0.04343 0.04384 2.63472 D36 -0.56164 0.00921 0.00000 0.00504 0.00528 -0.55635 D37 1.89059 -0.05872 0.00000 -0.10374 -0.10403 1.78656 D38 0.06217 -0.03055 0.00000 -0.06887 -0.06891 -0.00674 D39 -2.68831 -0.02180 0.00000 -0.06673 -0.06712 -2.75543 D40 -1.24011 -0.03686 0.00000 -0.06543 -0.06544 -1.30556 D41 -3.06853 -0.00869 0.00000 -0.03056 -0.03033 -3.09886 D42 0.46418 0.00006 0.00000 -0.02842 -0.02854 0.43564 Item Value Threshold Converged? Maximum Force 0.091493 0.000450 NO RMS Force 0.030669 0.000300 NO Maximum Displacement 0.287060 0.001800 NO RMS Displacement 0.072308 0.001200 NO Predicted change in Energy=-1.019956D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021776 -2.270413 1.501860 2 6 0 -0.436187 -1.847111 0.298635 3 6 0 -0.871287 -0.838009 -0.547561 4 6 0 1.028555 0.523961 0.615981 5 6 0 1.220210 -0.659663 1.313082 6 6 0 0.795703 -0.967488 2.614960 7 1 0 -0.828568 -3.264697 1.897426 8 1 0 0.483113 -2.335739 0.020894 9 1 0 1.717163 -1.451066 0.776677 10 1 0 0.252664 -0.220735 3.189887 11 1 0 1.282525 -1.751284 3.190347 12 1 0 -1.929457 -1.785067 1.853465 13 1 0 -0.661588 -0.894954 -1.613358 14 1 0 -1.859220 -0.413359 -0.378900 15 1 0 0.654925 1.388996 1.160867 16 1 0 1.750546 0.834271 -0.136067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403513 0.000000 3 C 2.504906 1.386956 0.000000 4 C 3.577312 2.805024 2.611166 0.000000 5 C 2.767065 2.276573 2.805024 1.386956 0.000000 6 C 2.497966 2.767065 3.577312 2.504906 1.403513 7 H 1.087383 2.172474 3.445084 4.409641 3.365286 8 H 2.112397 1.077502 2.097793 2.971451 2.241047 9 H 2.949408 2.241047 2.971451 2.097793 1.077502 10 H 2.945303 3.388060 3.951305 2.789546 2.156664 11 H 2.903495 3.365286 4.409641 3.445084 2.172474 12 H 1.087691 2.156664 2.789546 3.951305 3.388060 13 H 3.424355 2.147819 1.087722 3.136854 3.487202 14 H 2.772584 2.130662 1.088479 3.194933 3.522266 15 H 4.039662 3.522266 3.194933 1.088479 2.130662 16 H 4.472989 3.487202 3.136854 1.087722 2.147819 6 7 8 9 10 6 C 0.000000 7 H 2.903495 0.000000 8 H 2.949408 2.470798 0.000000 9 H 2.112397 3.320555 1.696094 0.000000 10 H 1.087691 3.479256 3.816918 3.079294 0.000000 11 H 1.087383 2.901513 3.320555 2.470798 1.844775 12 H 2.945303 1.844775 3.079294 3.816918 2.999135 13 H 4.472989 4.239005 2.461093 3.417599 4.935746 14 H 4.039662 3.791310 3.056453 3.899065 4.151312 15 H 2.772584 4.939649 3.899065 3.056453 2.621063 16 H 3.424355 5.252472 3.417599 2.461093 3.797190 11 12 13 14 15 11 H 0.000000 12 H 3.479256 0.000000 13 H 5.252472 3.797190 0.000000 14 H 4.939649 2.621063 1.786097 0.000000 15 H 3.791310 4.151312 3.827004 3.455472 0.000000 16 H 4.239005 4.935746 3.315268 3.827004 1.786097 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 -0.715617 1.045887 1.248983 2 6 0 0.373632 0.167747 1.138287 3 6 0 0.373632 -1.209082 1.305583 4 6 0 0.373632 -1.209082 -1.305583 5 6 0 0.373632 0.167747 -1.138287 6 6 0 -0.715617 1.045887 -1.248983 7 1 0 -0.562118 2.103303 1.450757 8 1 0 1.312149 0.610418 0.848047 9 1 0 1.312149 0.610418 -0.848047 10 1 0 -1.697172 0.649871 -1.499567 11 1 0 -0.562118 2.103303 -1.450757 12 1 0 -1.697172 0.649871 1.499567 13 1 0 1.270810 -1.713337 1.657634 14 1 0 -0.513553 -1.677564 1.727736 15 1 0 -0.513553 -1.677564 -1.727736 16 1 0 1.270810 -1.713337 -1.657634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3264290 3.4184835 2.1837761 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 222.9212340826 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002025 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) = -231.509992291 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 0.012749122 0.021649203 -0.013121145 2 6 -0.058983210 -0.034654267 -0.027895306 3 6 -0.017537395 -0.027280784 0.010344959 4 6 0.015028783 -0.003934548 0.030289842 5 6 0.047856460 0.041937590 0.037537756 6 6 -0.008672885 0.006292067 -0.026240875 7 1 0.006165655 0.013630633 -0.001002114 8 1 -0.017263932 -0.010240628 -0.007659844 9 1 0.013753901 0.011995620 0.011336769 10 1 0.004705207 -0.006937697 -0.005495694 11 1 -0.010058215 0.001999969 -0.010938287 12 1 0.008552854 -0.004179373 -0.003139235 13 1 0.017315789 0.009441575 0.012651293 14 1 0.011776701 0.004947981 0.007023611 15 1 -0.009001789 -0.009947827 -0.005702002 16 1 -0.016387046 -0.014719513 -0.007989727 ------------------------------------------------------------------- Cartesian Forces: Max 0.058983210 RMS 0.019331226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037320597 RMS 0.013788212 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 --- -0.18110 0.00660 0.01802 0.01848 0.02000 Eigenvalues --- 0.02502 0.03147 0.04192 0.04782 0.05187 Eigenvalues --- 0.05480 0.05588 0.05939 0.06796 0.07367 Eigenvalues --- 0.07712 0.07937 0.07945 0.08261 0.08314 Eigenvalues --- 0.08407 0.10195 0.12184 0.15353 0.15971 Eigenvalues --- 0.15982 0.17762 0.32044 0.34347 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.36919 0.38493 0.39947 Eigenvalues --- 0.40870 0.528941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D42 1 0.58071 -0.57722 0.16998 -0.16998 -0.16953 D4 D35 D17 D20 D36 1 0.16953 -0.16575 0.16575 0.16575 -0.16575 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05478 -0.05478 -0.01048 -0.18110 2 R2 -0.58071 0.58071 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 -0.05407 0.05407 -0.00118 0.02000 6 R6 0.00025 -0.00025 0.02016 0.02502 7 R7 0.57722 -0.57722 0.00000 0.03147 8 R8 -0.00399 0.00399 0.00000 0.04192 9 R9 -0.00292 0.00292 0.01075 0.04782 10 R10 -0.05407 0.05407 0.00000 0.05187 11 R11 -0.00292 0.00292 0.00000 0.05480 12 R12 -0.00399 0.00399 -0.00336 0.05588 13 R13 0.05478 -0.05478 0.00229 0.05939 14 R14 0.00025 -0.00025 0.00160 0.06796 15 R15 0.00310 -0.00310 0.00000 0.07367 16 R16 0.00419 -0.00419 0.00373 0.07712 17 A1 0.11189 -0.11189 0.00000 0.07937 18 A2 -0.02321 0.02321 -0.00076 0.07945 19 A3 -0.01377 0.01377 0.00396 0.08261 20 A4 0.04215 -0.04215 0.00000 0.08314 21 A5 -0.00044 0.00044 0.01119 0.08407 22 A6 -0.02185 0.02185 0.00000 0.10195 23 A7 -0.00055 0.00055 0.00000 0.12184 24 A8 -0.00913 0.00913 -0.01978 0.15353 25 A9 0.00968 -0.00968 0.00101 0.15971 26 A10 -0.11298 0.11298 0.00000 0.15982 27 A11 0.03880 -0.03880 0.00000 0.17762 28 A12 0.03031 -0.03031 0.00639 0.32044 29 A13 -0.04400 0.04400 -0.01262 0.34347 30 A14 -0.00014 0.00014 -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 -0.00014 0.00014 0.00017 0.34440 34 A18 -0.04400 0.04400 -0.00072 0.34440 35 A19 0.03031 -0.03031 0.00000 0.34441 36 A20 0.03880 -0.03880 0.00000 0.34441 37 A21 0.03381 -0.03381 0.00000 0.34598 38 A22 -0.00055 0.00055 0.00360 0.36919 39 A23 0.00968 -0.00968 0.00000 0.38493 40 A24 -0.00913 0.00913 -0.01023 0.39947 41 A25 0.11189 -0.11189 0.00000 0.40870 42 A26 -0.00044 0.00044 -0.05241 0.52894 43 A27 0.04215 -0.04215 0.000001000.00000 44 A28 -0.01377 0.01377 0.000001000.00000 45 A29 -0.02321 0.02321 0.000001000.00000 46 A30 -0.02185 0.02185 0.000001000.00000 47 D1 -0.05495 0.05495 0.000001000.00000 48 D2 -0.05450 0.05450 0.000001000.00000 49 D3 -0.16998 0.16998 0.000001000.00000 50 D4 -0.16953 0.16953 0.000001000.00000 51 D5 0.00651 -0.00651 0.000001000.00000 52 D6 0.00696 -0.00696 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01121 -0.01121 0.000001000.00000 55 D9 0.00347 -0.00347 0.000001000.00000 56 D10 -0.00347 0.00347 0.000001000.00000 57 D11 0.00774 -0.00774 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01121 0.01121 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00774 0.00774 0.000001000.00000 62 D16 -0.05318 0.05318 0.000001000.00000 63 D17 -0.16575 0.16575 0.000001000.00000 64 D18 0.00439 -0.00439 0.000001000.00000 65 D19 -0.05317 0.05317 0.000001000.00000 66 D20 -0.16575 0.16575 0.000001000.00000 67 D21 0.00440 -0.00440 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01353 -0.01353 0.000001000.00000 70 D24 0.00211 -0.00211 0.000001000.00000 71 D25 -0.00211 0.00211 0.000001000.00000 72 D26 0.01142 -0.01142 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01353 0.01353 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01142 0.01142 0.000001000.00000 77 D31 0.05318 -0.05318 0.000001000.00000 78 D32 0.05317 -0.05317 0.000001000.00000 79 D33 -0.00439 0.00439 0.000001000.00000 80 D34 -0.00440 0.00440 0.000001000.00000 81 D35 0.16575 -0.16575 0.000001000.00000 82 D36 0.16575 -0.16575 0.000001000.00000 83 D37 0.05495 -0.05495 0.000001000.00000 84 D38 -0.00651 0.00651 0.000001000.00000 85 D39 0.16998 -0.16998 0.000001000.00000 86 D40 0.05450 -0.05450 0.000001000.00000 87 D41 -0.00696 0.00696 0.000001000.00000 88 D42 0.16953 -0.16953 0.000001000.00000 RFO step: Lambda0=6.040064382D-04 Lambda=-2.04908168D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06531504 RMS(Int)= 0.00391608 Iteration 2 RMS(Cart)= 0.00401025 RMS(Int)= 0.00156089 Iteration 3 RMS(Cart)= 0.00002563 RMS(Int)= 0.00156080 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00156080 ClnCor: largest displacement from symmetrization is 3.76D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65226 -0.03732 0.00000 -0.03251 -0.03251 2.61975 R2 4.72047 0.02132 0.00000 0.00525 0.00515 4.72562 R3 2.05486 -0.01173 0.00000 -0.01893 -0.01893 2.03593 R4 2.05544 -0.01002 0.00000 -0.01513 -0.01513 2.04031 R5 2.62097 -0.03492 0.00000 -0.02707 -0.02707 2.59390 R6 2.03618 -0.00811 0.00000 0.01286 0.01286 2.04904 R7 4.93439 0.02985 0.00000 -0.08993 -0.08983 4.84456 R8 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R9 2.05693 -0.00767 0.00000 -0.01111 -0.01111 2.04581 R10 2.62097 -0.03492 0.00000 -0.02707 -0.02707 2.59390 R11 2.05693 -0.00767 0.00000 -0.01111 -0.01111 2.04581 R12 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R13 2.65226 -0.03732 0.00000 -0.03251 -0.03251 2.61975 R14 2.03618 -0.00811 0.00000 0.01286 0.01286 2.04904 R15 2.05544 -0.01002 0.00000 -0.01513 -0.01513 2.04031 R16 2.05486 -0.01173 0.00000 -0.01893 -0.01893 2.03593 A1 1.49184 0.01490 0.00000 0.03539 0.03954 1.53138 A2 2.11007 -0.00238 0.00000 -0.00092 -0.00085 2.10921 A3 2.08372 -0.00108 0.00000 0.00529 0.00489 2.08861 A4 1.75744 0.00278 0.00000 -0.05163 -0.05353 1.70391 A5 1.80327 -0.01824 0.00000 -0.02062 -0.02211 1.78115 A6 2.02494 0.00341 0.00000 0.00957 0.00880 2.03374 A7 2.22887 0.00531 0.00000 -0.06480 -0.06663 2.16224 A8 2.02660 -0.00355 0.00000 0.02785 0.02674 2.05333 A9 2.02675 -0.00228 0.00000 0.03301 0.03174 2.05849 A10 1.44988 0.01301 0.00000 0.05399 0.05815 1.50803 A11 2.09352 -0.00190 0.00000 0.00953 0.00973 2.10325 A12 2.06467 -0.00148 0.00000 0.01769 0.01805 2.08271 A13 1.90039 -0.00130 0.00000 -0.06786 -0.07130 1.82909 A14 1.96908 -0.02356 0.00000 -0.07376 -0.07546 1.89362 A15 1.92541 0.01019 0.00000 0.03109 0.02637 1.95178 A16 1.44988 0.01301 0.00000 0.05399 0.05815 1.50803 A17 1.96908 -0.02356 0.00000 -0.07376 -0.07546 1.89362 A18 1.90039 -0.00130 0.00000 -0.06786 -0.07130 1.82909 A19 2.06467 -0.00148 0.00000 0.01769 0.01805 2.08271 A20 2.09352 -0.00190 0.00000 0.00953 0.00973 2.10325 A21 1.92541 0.01019 0.00000 0.03109 0.02637 1.95178 A22 2.22887 0.00531 0.00000 -0.06480 -0.06663 2.16224 A23 2.02675 -0.00228 0.00000 0.03301 0.03174 2.05849 A24 2.02660 -0.00355 0.00000 0.02785 0.02674 2.05333 A25 1.49184 0.01490 0.00000 0.03539 0.03954 1.53138 A26 1.80327 -0.01824 0.00000 -0.02062 -0.02211 1.78115 A27 1.75744 0.00278 0.00000 -0.05163 -0.05353 1.70391 A28 2.08372 -0.00108 0.00000 0.00529 0.00489 2.08861 A29 2.11007 -0.00238 0.00000 -0.00092 -0.00085 2.10921 A30 2.02494 0.00341 0.00000 0.00957 0.00880 2.03374 D1 -1.78656 0.02748 0.00000 0.11441 0.11348 -1.67308 D2 1.30556 0.01407 0.00000 0.01481 0.01497 1.32053 D3 2.75543 0.01545 0.00000 0.15360 0.15235 2.90778 D4 -0.43564 0.00204 0.00000 0.05401 0.05384 -0.38180 D5 0.00674 0.01482 0.00000 0.11077 0.11078 0.11752 D6 3.09886 0.00140 0.00000 0.01118 0.01227 3.11113 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.07961 0.00151 0.00000 0.01262 0.01261 2.09222 D9 -2.10514 -0.00021 0.00000 -0.00415 -0.00372 -2.10886 D10 2.10514 0.00021 0.00000 0.00415 0.00372 2.10886 D11 -2.09844 0.00172 0.00000 0.01677 0.01634 -2.08210 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.07961 -0.00151 0.00000 -0.01262 -0.01261 -2.09222 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.09844 -0.00172 0.00000 -0.01677 -0.01634 2.08210 D16 1.76639 -0.02837 0.00000 -0.10759 -0.10570 1.66069 D17 -2.63472 -0.02262 0.00000 -0.15489 -0.15393 -2.78865 D18 -0.19236 -0.00832 0.00000 -0.05384 -0.05332 -0.24567 D19 -1.32572 -0.01492 0.00000 -0.00786 -0.00679 -1.33251 D20 0.55635 -0.00917 0.00000 -0.05516 -0.05502 0.50134 D21 2.99871 0.00513 0.00000 0.04589 0.04560 3.04431 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.05663 -0.00175 0.00000 -0.03522 -0.03376 -2.09039 D24 2.08284 0.00214 0.00000 0.02400 0.02256 2.10540 D25 -2.08284 -0.00214 0.00000 -0.02400 -0.02256 -2.10540 D26 2.14371 -0.00389 0.00000 -0.05922 -0.05631 2.08740 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.05663 0.00175 0.00000 0.03522 0.03376 2.09039 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.14371 0.00389 0.00000 0.05922 0.05631 -2.08740 D31 -1.76639 0.02837 0.00000 0.10759 0.10570 -1.66069 D32 1.32572 0.01492 0.00000 0.00786 0.00679 1.33251 D33 0.19236 0.00832 0.00000 0.05384 0.05332 0.24567 D34 -2.99871 -0.00513 0.00000 -0.04589 -0.04560 -3.04431 D35 2.63472 0.02262 0.00000 0.15489 0.15393 2.78865 D36 -0.55635 0.00917 0.00000 0.05516 0.05502 -0.50134 D37 1.78656 -0.02748 0.00000 -0.11441 -0.11348 1.67308 D38 -0.00674 -0.01482 0.00000 -0.11077 -0.11078 -0.11752 D39 -2.75543 -0.01545 0.00000 -0.15360 -0.15235 -2.90778 D40 -1.30556 -0.01407 0.00000 -0.01481 -0.01497 -1.32053 D41 -3.09886 -0.00140 0.00000 -0.01118 -0.01227 -3.11113 D42 0.43564 -0.00204 0.00000 -0.05401 -0.05384 0.38180 Item Value Threshold Converged? Maximum Force 0.037321 0.000450 NO RMS Force 0.013788 0.000300 NO Maximum Displacement 0.201903 0.001800 NO RMS Displacement 0.067050 0.001200 NO Predicted change in Energy=-3.181173D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020133 -2.253502 1.476325 2 6 0 -0.446919 -1.910570 0.261551 3 6 0 -0.856817 -0.848593 -0.505459 4 6 0 1.008438 0.488582 0.636901 5 6 0 1.293053 -0.663208 1.327182 6 6 0 0.799329 -0.949155 2.590640 7 1 0 -0.814342 -3.206445 1.934877 8 1 0 0.458769 -2.429600 -0.031804 9 1 0 1.824006 -1.450882 0.804324 10 1 0 0.241020 -0.197948 3.128873 11 1 0 1.213192 -1.752935 3.176622 12 1 0 -1.906505 -1.737479 1.813639 13 1 0 -0.619681 -0.808858 -1.558129 14 1 0 -1.804023 -0.371632 -0.287914 15 1 0 0.561013 1.323830 1.160533 16 1 0 1.646924 0.816040 -0.169965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386310 0.000000 3 C 2.434730 1.372630 0.000000 4 C 3.512657 2.831057 2.563630 0.000000 5 C 2.811069 2.391440 2.831057 1.372630 0.000000 6 C 2.500692 2.811069 3.512657 2.434730 1.386310 7 H 1.077367 2.148095 3.393598 4.319779 3.358342 8 H 2.119580 1.084306 2.110616 3.043861 2.379709 9 H 3.030662 2.379709 3.043861 2.110616 1.084306 10 H 2.923478 3.409967 3.851876 2.696327 2.137599 11 H 2.851196 3.358342 4.319779 3.393598 2.148095 12 H 1.079683 2.137599 2.696327 3.851876 3.409967 13 H 3.384563 2.134209 1.079781 3.025273 3.464792 14 H 2.696008 2.124141 1.082598 3.083049 3.505059 15 H 3.923908 3.505059 3.083049 1.082598 2.124141 16 H 4.386976 3.464792 3.025273 1.079781 2.134209 6 7 8 9 10 6 C 0.000000 7 H 2.851196 0.000000 8 H 3.030662 2.468224 0.000000 9 H 2.119580 3.364674 1.876398 0.000000 10 H 1.079683 3.404478 3.875250 3.078833 0.000000 11 H 1.077367 2.786668 3.364674 2.468224 1.834498 12 H 2.923478 1.834498 3.078833 3.875250 2.951586 13 H 4.386976 4.241156 2.473768 3.459043 4.804373 14 H 3.923908 3.735831 3.069374 3.939589 3.985825 15 H 2.696008 4.797353 3.939589 3.069374 2.508499 16 H 3.384563 5.164162 3.459043 2.473768 3.726536 11 12 13 14 15 11 H 0.000000 12 H 3.404478 0.000000 13 H 5.164162 3.726536 0.000000 14 H 4.797353 2.508499 1.790887 0.000000 15 H 3.735831 3.985825 3.651508 3.250536 0.000000 16 H 4.241156 4.804373 3.115251 3.651508 1.790887 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 -0.749717 0.981431 1.250346 2 6 0 0.396466 0.203527 1.195720 3 6 0 0.396466 -1.166401 1.281815 4 6 0 0.396466 -1.166401 -1.281815 5 6 0 0.396466 0.203527 -1.195720 6 6 0 -0.749717 0.981431 -1.250346 7 1 0 -0.687588 2.047459 1.393334 8 1 0 1.327292 0.696444 0.938199 9 1 0 1.327292 0.696444 -0.938199 10 1 0 -1.699059 0.519221 -1.475793 11 1 0 -0.687588 2.047459 -1.393334 12 1 0 -1.699059 0.519221 1.475793 13 1 0 1.294766 -1.698296 1.557626 14 1 0 -0.494707 -1.676174 1.625268 15 1 0 -0.494707 -1.676174 -1.625268 16 1 0 1.294766 -1.698296 -1.557626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4551757 3.3815543 2.2253138 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 224.0964787428 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.000000 0.000000 -0.020271 Ang= -2.32 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) = -231.544245732 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 0.016468549 0.010921126 -0.006035683 2 6 -0.038769167 -0.023979864 -0.010156354 3 6 -0.006011612 -0.007188525 -0.002842161 4 6 0.007652287 0.002606932 0.005526179 5 6 0.027064430 0.023215316 0.030162882 6 6 -0.005343136 -0.004715364 -0.019394067 7 1 0.003828423 0.006118807 0.000998875 8 1 -0.016660214 -0.004304550 -0.004242074 9 1 0.006996734 0.012654783 0.010246426 10 1 0.001774583 -0.003671902 -0.002396419 11 1 -0.005516854 -0.000580691 -0.004724562 12 1 0.004236632 -0.001906893 -0.000888557 13 1 0.012969706 0.006257882 0.007441714 14 1 0.008372272 0.002923393 0.006191335 15 1 -0.006725416 -0.007899927 -0.003055117 16 1 -0.010337218 -0.010450524 -0.006832417 ------------------------------------------------------------------- Cartesian Forces: Max 0.038769167 RMS 0.012030037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020310293 RMS 0.008772527 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 --- -0.23440 0.00627 0.01106 0.01804 0.01904 Eigenvalues --- 0.02126 0.03354 0.04288 0.05176 0.05626 Eigenvalues --- 0.05677 0.05727 0.06154 0.07312 0.07326 Eigenvalues --- 0.07781 0.07858 0.08095 0.08097 0.08186 Eigenvalues --- 0.08351 0.10080 0.12372 0.15585 0.15807 Eigenvalues --- 0.15906 0.17468 0.32046 0.34413 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34467 0.34598 0.38581 0.39295 0.40709 Eigenvalues --- 0.41665 0.523821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58907 -0.53526 -0.17133 -0.17133 0.16935 R1 D35 D17 D20 D36 1 0.16935 0.14793 -0.14793 -0.14068 0.14068 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05408 0.16935 -0.00097 -0.23440 2 R2 -0.57699 -0.53526 0.00000 0.00627 3 R3 0.00400 -0.00498 -0.03689 0.01106 4 R4 0.00293 -0.00473 0.00000 0.01804 5 R5 -0.05454 -0.17133 0.00000 0.01904 6 R6 -0.00004 0.02144 -0.01006 0.02126 7 R7 0.57785 0.58907 0.00000 0.03354 8 R8 -0.00416 -0.00590 0.00000 0.04288 9 R9 -0.00306 -0.00217 0.01761 0.05176 10 R10 -0.05454 -0.17133 0.00000 0.05626 11 R11 -0.00306 -0.00217 0.00000 0.05677 12 R12 -0.00416 -0.00590 -0.00118 0.05727 13 R13 0.05408 0.16935 0.00166 0.06154 14 R14 -0.00004 0.02144 0.00366 0.07312 15 R15 0.00293 -0.00473 0.00000 0.07326 16 R16 0.00400 -0.00498 0.01042 0.07781 17 A1 0.11242 0.10644 0.00000 0.07858 18 A2 -0.02022 -0.01582 0.00013 0.08095 19 A3 -0.01254 -0.02278 0.00000 0.08097 20 A4 0.03840 0.00170 -0.00366 0.08186 21 A5 0.00028 0.02206 -0.00763 0.08351 22 A6 -0.01931 -0.00651 0.00000 0.10080 23 A7 -0.00005 -0.05115 0.00000 0.12372 24 A8 -0.00950 0.03265 -0.02096 0.15585 25 A9 0.00948 0.01722 0.00000 0.15807 26 A10 -0.11151 -0.11626 0.00581 0.15906 27 A11 0.03412 0.03128 0.00000 0.17468 28 A12 0.02480 0.03239 0.00978 0.32046 29 A13 -0.03944 -0.02210 -0.00939 0.34413 30 A14 -0.00190 0.00882 0.00119 0.34436 31 A15 0.02823 0.01153 0.00000 0.34437 32 A16 -0.11151 -0.11626 0.00000 0.34437 33 A17 -0.00190 0.00882 0.00042 0.34441 34 A18 -0.03944 -0.02210 0.00000 0.34441 35 A19 0.02480 0.03239 0.00000 0.34441 36 A20 0.03412 0.03128 -0.00710 0.34467 37 A21 0.02823 0.01153 0.00000 0.34598 38 A22 -0.00005 -0.05115 0.00000 0.38581 39 A23 0.00948 0.01722 0.01264 0.39295 40 A24 -0.00950 0.03265 0.00000 0.40709 41 A25 0.11242 0.10644 -0.01172 0.41665 42 A26 0.00028 0.02206 -0.06160 0.52382 43 A27 0.03840 0.00170 0.000001000.00000 44 A28 -0.01254 -0.02278 0.000001000.00000 45 A29 -0.02022 -0.01582 0.000001000.00000 46 A30 -0.01931 -0.00651 0.000001000.00000 47 D1 -0.05851 -0.06277 0.000001000.00000 48 D2 -0.05827 -0.07119 0.000001000.00000 49 D3 -0.16962 -0.12769 0.000001000.00000 50 D4 -0.16937 -0.13612 0.000001000.00000 51 D5 0.00534 0.02191 0.000001000.00000 52 D6 0.00559 0.01348 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01230 0.00214 0.000001000.00000 55 D9 0.00422 0.00182 0.000001000.00000 56 D10 -0.00422 -0.00182 0.000001000.00000 57 D11 0.00808 0.00031 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01230 -0.00214 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00808 -0.00031 0.000001000.00000 62 D16 -0.06031 -0.05615 0.000001000.00000 63 D17 -0.16919 -0.14793 0.000001000.00000 64 D18 0.00259 -0.00390 0.000001000.00000 65 D19 -0.05906 -0.04890 0.000001000.00000 66 D20 -0.16795 -0.14068 0.000001000.00000 67 D21 0.00384 0.00336 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01288 0.00521 0.000001000.00000 70 D24 0.00203 -0.00075 0.000001000.00000 71 D25 -0.00203 0.00075 0.000001000.00000 72 D26 0.01085 0.00596 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01288 -0.00521 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01085 -0.00596 0.000001000.00000 77 D31 0.06031 0.05615 0.000001000.00000 78 D32 0.05906 0.04890 0.000001000.00000 79 D33 -0.00259 0.00390 0.000001000.00000 80 D34 -0.00384 -0.00336 0.000001000.00000 81 D35 0.16919 0.14793 0.000001000.00000 82 D36 0.16795 0.14068 0.000001000.00000 83 D37 0.05851 0.06277 0.000001000.00000 84 D38 -0.00534 -0.02191 0.000001000.00000 85 D39 0.16962 0.12769 0.000001000.00000 86 D40 0.05827 0.07119 0.000001000.00000 87 D41 -0.00559 -0.01348 0.000001000.00000 88 D42 0.16937 0.13612 0.000001000.00000 RFO step: Lambda0=4.014499643D-06 Lambda=-4.23693296D-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)= 0.07395387 RMS(Int)= 0.00370162 Iteration 2 RMS(Cart)= 0.00420823 RMS(Int)= 0.00144631 Iteration 3 RMS(Cart)= 0.00001948 RMS(Int)= 0.00144622 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144622 ClnCor: largest displacement from symmetrization is 2.15D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61975 -0.01947 0.00000 -0.00883 -0.00883 2.61092 R2 4.72562 0.00984 0.00000 -0.11084 -0.11058 4.61505 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 2.59390 -0.00979 0.00000 0.00204 0.00204 2.59593 R6 2.04904 -0.01071 0.00000 -0.01255 -0.01255 2.03649 R7 4.84456 0.01155 0.00000 -0.13834 -0.13861 4.70595 R8 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298 R9 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456 R10 2.59390 -0.00979 0.00000 0.00204 0.00204 2.59593 R11 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456 R12 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298 R13 2.61975 -0.01947 0.00000 -0.00883 -0.00883 2.61092 R14 2.04904 -0.01071 0.00000 -0.01255 -0.01255 2.03649 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 1.53138 0.01132 0.00000 0.05982 0.06223 1.59362 A2 2.10921 -0.00073 0.00000 0.00694 0.00711 2.11632 A3 2.08861 -0.00089 0.00000 -0.00507 -0.00450 2.08412 A4 1.70391 0.00241 0.00000 -0.02839 -0.03000 1.67391 A5 1.78115 -0.01414 0.00000 -0.04821 -0.04895 1.73221 A6 2.03374 0.00162 0.00000 0.00364 0.00256 2.03630 A7 2.16224 0.00816 0.00000 -0.02951 -0.03056 2.13168 A8 2.05333 -0.00482 0.00000 0.01021 0.00906 2.06240 A9 2.05849 -0.00447 0.00000 0.00842 0.00728 2.06578 A10 1.50803 0.01117 0.00000 0.06598 0.06820 1.57624 A11 2.10325 -0.00089 0.00000 0.01292 0.01349 2.11674 A12 2.08271 -0.00154 0.00000 0.00210 0.00312 2.08584 A13 1.82909 -0.00209 0.00000 -0.06533 -0.06756 1.76153 A14 1.89362 -0.01813 0.00000 -0.09861 -0.09990 1.79373 A15 1.95178 0.00691 0.00000 0.03807 0.03216 1.98395 A16 1.50803 0.01117 0.00000 0.06598 0.06820 1.57624 A17 1.89362 -0.01813 0.00000 -0.09861 -0.09990 1.79373 A18 1.82909 -0.00209 0.00000 -0.06533 -0.06756 1.76153 A19 2.08271 -0.00154 0.00000 0.00210 0.00312 2.08584 A20 2.10325 -0.00089 0.00000 0.01292 0.01349 2.11674 A21 1.95178 0.00691 0.00000 0.03807 0.03216 1.98395 A22 2.16224 0.00816 0.00000 -0.02951 -0.03056 2.13168 A23 2.05849 -0.00447 0.00000 0.00842 0.00728 2.06578 A24 2.05333 -0.00482 0.00000 0.01021 0.00906 2.06240 A25 1.53138 0.01132 0.00000 0.05982 0.06223 1.59362 A26 1.78115 -0.01414 0.00000 -0.04821 -0.04895 1.73221 A27 1.70391 0.00241 0.00000 -0.02839 -0.03000 1.67391 A28 2.08861 -0.00089 0.00000 -0.00507 -0.00450 2.08412 A29 2.10921 -0.00073 0.00000 0.00694 0.00711 2.11632 A30 2.03374 0.00162 0.00000 0.00364 0.00256 2.03630 D1 -1.67308 0.02031 0.00000 0.12364 0.12305 -1.55003 D2 1.32053 0.01078 0.00000 0.03680 0.03671 1.35724 D3 2.90778 0.01077 0.00000 0.12072 0.11988 3.02766 D4 -0.38180 0.00124 0.00000 0.03388 0.03354 -0.34826 D5 0.11752 0.01042 0.00000 0.10194 0.10195 0.21947 D6 3.11113 0.00090 0.00000 0.01510 0.01561 3.12674 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09222 0.00053 0.00000 0.00445 0.00378 2.09600 D9 -2.10886 -0.00085 0.00000 -0.01396 -0.01363 -2.12250 D10 2.10886 0.00085 0.00000 0.01396 0.01363 2.12250 D11 -2.08210 0.00138 0.00000 0.01841 0.01741 -2.06470 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09222 -0.00053 0.00000 -0.00445 -0.00378 -2.09600 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.08210 -0.00138 0.00000 -0.01841 -0.01741 2.06470 D16 1.66069 -0.02029 0.00000 -0.12096 -0.12026 1.54043 D17 -2.78865 -0.01618 0.00000 -0.15667 -0.15623 -2.94488 D18 -0.24567 -0.00557 0.00000 -0.04522 -0.04474 -0.29042 D19 -1.33251 -0.01071 0.00000 -0.03400 -0.03390 -1.36641 D20 0.50134 -0.00660 0.00000 -0.06972 -0.06987 0.43147 D21 3.04431 0.00401 0.00000 0.04173 0.04162 3.08593 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09039 -0.00011 0.00000 -0.01355 -0.01131 -2.10170 D24 2.10540 0.00191 0.00000 0.02576 0.02385 2.12925 D25 -2.10540 -0.00191 0.00000 -0.02576 -0.02385 -2.12925 D26 2.08740 -0.00202 0.00000 -0.03931 -0.03516 2.05224 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09039 0.00011 0.00000 0.01355 0.01131 2.10170 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.08740 0.00202 0.00000 0.03931 0.03516 -2.05224 D31 -1.66069 0.02029 0.00000 0.12096 0.12026 -1.54043 D32 1.33251 0.01071 0.00000 0.03400 0.03390 1.36641 D33 0.24567 0.00557 0.00000 0.04522 0.04474 0.29042 D34 -3.04431 -0.00401 0.00000 -0.04173 -0.04162 -3.08593 D35 2.78865 0.01618 0.00000 0.15667 0.15623 2.94488 D36 -0.50134 0.00660 0.00000 0.06972 0.06987 -0.43147 D37 1.67308 -0.02031 0.00000 -0.12364 -0.12305 1.55003 D38 -0.11752 -0.01042 0.00000 -0.10194 -0.10195 -0.21947 D39 -2.90778 -0.01077 0.00000 -0.12072 -0.11988 -3.02766 D40 -1.32053 -0.01078 0.00000 -0.03680 -0.03671 -1.35724 D41 -3.11113 -0.00090 0.00000 -0.01510 -0.01561 -3.12674 D42 0.38180 -0.00124 0.00000 -0.03388 -0.03354 0.34826 Item Value Threshold Converged? Maximum Force 0.020310 0.000450 NO RMS Force 0.008773 0.000300 NO Maximum Displacement 0.221794 0.001800 NO RMS Displacement 0.074666 0.001200 NO Predicted change in Energy=-2.509643D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994827 -2.235534 1.479630 2 6 0 -0.471006 -1.960092 0.231164 3 6 0 -0.827799 -0.840367 -0.480168 4 6 0 0.984090 0.458551 0.629508 5 6 0 1.351759 -0.653377 1.347501 6 6 0 0.782061 -0.961707 2.567871 7 1 0 -0.787093 -3.163787 1.978846 8 1 0 0.390354 -2.520188 -0.093963 9 1 0 1.937088 -1.411357 0.853321 10 1 0 0.182748 -0.225082 3.071935 11 1 0 1.150702 -1.774609 3.165633 12 1 0 -1.845567 -1.679152 1.829711 13 1 0 -0.556443 -0.725941 -1.514884 14 1 0 -1.714622 -0.296342 -0.203139 15 1 0 0.443645 1.250889 1.118673 16 1 0 1.552233 0.785740 -0.223443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381639 0.000000 3 C 2.411472 1.373710 0.000000 4 C 3.449190 2.850581 2.490283 0.000000 5 C 2.833222 2.505231 2.850581 1.373710 0.000000 6 C 2.442178 2.833222 3.449190 2.411472 1.381639 7 H 1.074255 2.145504 3.383296 4.251957 3.357893 8 H 2.115645 1.077663 2.110652 3.122310 2.546979 9 H 3.109286 2.546979 3.122310 2.110652 1.077663 10 H 2.822062 3.392291 3.743958 2.659878 2.126899 11 H 2.767373 3.357893 4.251957 3.383296 2.145504 12 H 1.075116 2.126899 2.659878 3.743958 3.392291 13 H 3.382036 2.139886 1.075809 2.893904 3.440894 14 H 2.666511 2.122089 1.076644 2.923390 3.454657 15 H 3.788751 3.454657 2.923390 1.076644 2.122089 16 H 4.303030 3.440894 2.893904 1.075809 2.139886 6 7 8 9 10 6 C 0.000000 7 H 2.767373 0.000000 8 H 3.109286 2.469239 0.000000 9 H 2.115645 3.429137 2.125850 0.000000 10 H 1.075116 3.281985 3.915805 3.067117 0.000000 11 H 1.074255 2.663331 3.429137 2.469239 1.829412 12 H 2.822062 1.829412 3.067117 3.915805 2.787742 13 H 4.303030 4.266433 2.476846 3.506549 4.672920 14 H 3.788751 3.720700 3.064039 3.961609 3.785658 15 H 2.666511 4.663044 3.961609 3.064039 2.462070 16 H 3.382036 5.091295 3.506549 2.476846 3.709012 11 12 13 14 15 11 H 0.000000 12 H 3.281985 0.000000 13 H 5.091295 3.709012 0.000000 14 H 4.663044 2.462070 1.801834 0.000000 15 H 3.720700 3.785658 3.441461 2.966349 0.000000 16 H 4.266433 4.672920 2.898191 3.441461 1.801834 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 -0.762226 0.957409 1.221089 2 6 0 0.407186 0.222285 1.252616 3 6 0 0.407186 -1.151405 1.245142 4 6 0 0.407186 -1.151405 -1.245142 5 6 0 0.407186 0.222285 -1.252616 6 6 0 -0.762226 0.957409 -1.221089 7 1 0 -0.752070 2.025910 1.331665 8 1 0 1.335766 0.735229 1.062925 9 1 0 1.335766 0.735229 -1.062925 10 1 0 -1.701291 0.463265 -1.393871 11 1 0 -0.752070 2.025910 -1.331665 12 1 0 -1.701291 0.463265 1.393871 13 1 0 1.303009 -1.711108 1.449096 14 1 0 -0.498284 -1.683031 1.483174 15 1 0 -0.498284 -1.683031 -1.483174 16 1 0 1.303009 -1.711108 -1.449096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4803844 3.4222018 2.2632920 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 224.9221640389 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008191 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) = -231.569028052 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 0.017913799 0.006935429 -0.001994179 2 6 -0.029856916 -0.008020580 -0.002942433 3 6 0.004237921 -0.002129049 -0.001301936 4 6 0.002211171 -0.003581998 -0.002543202 5 6 0.009749884 0.020372979 0.021314421 6 6 -0.005023496 -0.009507995 -0.016041934 7 1 0.001649286 0.002627973 -0.000027435 8 1 -0.008895657 -0.004221930 -0.003720024 9 1 0.006139304 0.006556422 0.005488011 10 1 0.000189854 -0.001669782 -0.000011451 11 1 -0.002073765 -0.000041031 -0.002307586 12 1 0.001263646 -0.000899996 0.000646184 13 1 0.008088879 0.002473133 0.004467290 14 1 0.004115147 0.002171237 0.003963735 15 1 -0.004459960 -0.003976137 -0.001288018 16 1 -0.005249098 -0.007088675 -0.003701443 ------------------------------------------------------------------- Cartesian Forces: Max 0.029856916 RMS 0.008199854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013858093 RMS 0.005602561 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 --- -0.23364 0.00607 0.01448 0.01759 0.01944 Eigenvalues --- 0.02306 0.03569 0.04486 0.05559 0.05718 Eigenvalues --- 0.05766 0.05969 0.06458 0.07317 0.07490 Eigenvalues --- 0.07736 0.07784 0.07873 0.07999 0.08430 Eigenvalues --- 0.08602 0.09663 0.12965 0.15516 0.15522 Eigenvalues --- 0.15721 0.17634 0.31965 0.34422 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34463 0.34598 0.38602 0.39228 0.40633 Eigenvalues --- 0.41685 0.518281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59366 -0.53514 -0.17133 -0.17133 0.16902 R1 D17 D35 D20 D36 1 0.16902 -0.14485 0.14485 -0.14079 0.14079 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05419 0.16902 -0.00183 -0.23364 2 R2 -0.57700 -0.53514 0.00000 0.00607 3 R3 0.00406 -0.00498 -0.02751 0.01448 4 R4 0.00298 -0.00468 0.00000 0.01759 5 R5 -0.05433 -0.17133 0.00000 0.01944 6 R6 -0.00002 0.02154 -0.01443 0.02306 7 R7 0.57704 0.59366 0.00000 0.03569 8 R8 -0.00411 -0.00586 0.00000 0.04486 9 R9 -0.00303 -0.00206 0.01292 0.05559 10 R10 -0.05433 -0.17133 -0.00754 0.05718 11 R11 -0.00303 -0.00206 0.00000 0.05766 12 R12 -0.00411 -0.00586 0.00000 0.05969 13 R13 0.05419 0.16902 0.00095 0.06458 14 R14 -0.00002 0.02154 0.00298 0.07317 15 R15 0.00298 -0.00468 0.00000 0.07490 16 R16 0.00406 -0.00498 0.00000 0.07736 17 A1 0.11082 0.10457 0.00456 0.07784 18 A2 -0.02094 -0.01629 0.00000 0.07873 19 A3 -0.01086 -0.02110 -0.00086 0.07999 20 A4 0.03764 0.00144 -0.00146 0.08430 21 A5 0.00210 0.02385 0.00097 0.08602 22 A6 -0.01768 -0.00534 0.00000 0.09663 23 A7 -0.00004 -0.04958 0.00000 0.12965 24 A8 -0.00961 0.03094 0.00000 0.15516 25 A9 0.00960 0.01692 0.00747 0.15522 26 A10 -0.11026 -0.11043 0.00837 0.15721 27 A11 0.03027 0.02620 0.00000 0.17634 28 A12 0.01784 0.02540 0.00992 0.31965 29 A13 -0.03789 -0.02273 -0.00295 0.34422 30 A14 -0.00271 0.00859 0.00000 0.34437 31 A15 0.02308 0.00800 0.00000 0.34437 32 A16 -0.11026 -0.11043 -0.00073 0.34438 33 A17 -0.00271 0.00859 0.00000 0.34441 34 A18 -0.03789 -0.02273 0.00000 0.34441 35 A19 0.01784 0.02540 0.00015 0.34444 36 A20 0.03027 0.02620 -0.00313 0.34463 37 A21 0.02308 0.00800 0.00000 0.34598 38 A22 -0.00004 -0.04958 0.00000 0.38602 39 A23 0.00960 0.01692 0.00703 0.39228 40 A24 -0.00961 0.03094 0.00000 0.40633 41 A25 0.11082 0.10457 -0.00602 0.41685 42 A26 0.00210 0.02385 -0.03474 0.51828 43 A27 0.03764 0.00144 0.000001000.00000 44 A28 -0.01086 -0.02110 0.000001000.00000 45 A29 -0.02094 -0.01629 0.000001000.00000 46 A30 -0.01768 -0.00534 0.000001000.00000 47 D1 -0.06060 -0.06650 0.000001000.00000 48 D2 -0.05961 -0.07232 0.000001000.00000 49 D3 -0.17081 -0.13085 0.000001000.00000 50 D4 -0.16983 -0.13667 0.000001000.00000 51 D5 0.00458 0.01880 0.000001000.00000 52 D6 0.00556 0.01298 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01150 0.00241 0.000001000.00000 55 D9 0.00271 0.00213 0.000001000.00000 56 D10 -0.00271 -0.00213 0.000001000.00000 57 D11 0.00878 0.00028 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01150 -0.00241 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00878 -0.00028 0.000001000.00000 62 D16 -0.06158 -0.05288 0.000001000.00000 63 D17 -0.17073 -0.14485 0.000001000.00000 64 D18 0.00352 -0.00197 0.000001000.00000 65 D19 -0.06009 -0.04882 0.000001000.00000 66 D20 -0.16925 -0.14079 0.000001000.00000 67 D21 0.00501 0.00209 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01126 0.00191 0.000001000.00000 70 D24 0.00078 -0.00151 0.000001000.00000 71 D25 -0.00078 0.00151 0.000001000.00000 72 D26 0.01048 0.00342 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01126 -0.00191 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01048 -0.00342 0.000001000.00000 77 D31 0.06158 0.05288 0.000001000.00000 78 D32 0.06009 0.04882 0.000001000.00000 79 D33 -0.00352 0.00197 0.000001000.00000 80 D34 -0.00501 -0.00209 0.000001000.00000 81 D35 0.17073 0.14485 0.000001000.00000 82 D36 0.16925 0.14079 0.000001000.00000 83 D37 0.06060 0.06650 0.000001000.00000 84 D38 -0.00458 -0.01880 0.000001000.00000 85 D39 0.17081 0.13085 0.000001000.00000 86 D40 0.05961 0.07232 0.000001000.00000 87 D41 -0.00556 -0.01298 0.000001000.00000 88 D42 0.16983 0.13667 0.000001000.00000 RFO step: Lambda0=1.438807070D-05 Lambda=-2.81974150D-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)= 0.06561173 RMS(Int)= 0.00219142 Iteration 2 RMS(Cart)= 0.00300716 RMS(Int)= 0.00069345 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00069343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069343 ClnCor: largest displacement from symmetrization is 4.92D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 -0.01084 0.00000 -0.00437 -0.00436 2.60655 R2 4.61505 0.00120 0.00000 -0.15744 -0.15734 4.45770 R3 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 R4 2.03167 -0.00126 0.00000 -0.00132 -0.00132 2.03035 R5 2.59593 -0.00591 0.00000 -0.00375 -0.00376 2.59217 R6 2.03649 -0.00379 0.00000 -0.00100 -0.00100 2.03549 R7 4.70595 0.00084 0.00000 -0.16644 -0.16654 4.53942 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 2.59593 -0.00591 0.00000 -0.00375 -0.00376 2.59217 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 -0.00437 -0.00436 2.60655 R14 2.03649 -0.00379 0.00000 -0.00100 -0.00100 2.03549 R15 2.03167 -0.00126 0.00000 -0.00132 -0.00132 2.03035 R16 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 A1 1.59362 0.00749 0.00000 0.05635 0.05641 1.65002 A2 2.11632 -0.00086 0.00000 -0.00096 -0.00142 2.11490 A3 2.08412 0.00013 0.00000 0.00019 0.00100 2.08512 A4 1.67391 0.00268 0.00000 -0.00113 -0.00130 1.67261 A5 1.73221 -0.00982 0.00000 -0.05006 -0.05020 1.68200 A6 2.03630 0.00051 0.00000 -0.00148 -0.00186 2.03444 A7 2.13168 0.00730 0.00000 -0.00458 -0.00505 2.12663 A8 2.06240 -0.00427 0.00000 -0.00211 -0.00255 2.05984 A9 2.06578 -0.00411 0.00000 -0.00436 -0.00480 2.06097 A10 1.57624 0.00752 0.00000 0.05836 0.05842 1.63466 A11 2.11674 -0.00106 0.00000 -0.00055 -0.00024 2.11650 A12 2.08584 -0.00038 0.00000 0.00250 0.00364 2.08948 A13 1.76153 -0.00072 0.00000 -0.03563 -0.03598 1.72555 A14 1.79373 -0.01237 0.00000 -0.08439 -0.08469 1.70903 A15 1.98395 0.00368 0.00000 0.02441 0.02151 2.00546 A16 1.57624 0.00752 0.00000 0.05836 0.05842 1.63466 A17 1.79373 -0.01237 0.00000 -0.08439 -0.08469 1.70903 A18 1.76153 -0.00072 0.00000 -0.03563 -0.03598 1.72555 A19 2.08584 -0.00038 0.00000 0.00250 0.00364 2.08948 A20 2.11674 -0.00106 0.00000 -0.00055 -0.00024 2.11650 A21 1.98395 0.00368 0.00000 0.02441 0.02151 2.00546 A22 2.13168 0.00730 0.00000 -0.00458 -0.00505 2.12663 A23 2.06578 -0.00411 0.00000 -0.00436 -0.00480 2.06097 A24 2.06240 -0.00427 0.00000 -0.00211 -0.00255 2.05984 A25 1.59362 0.00749 0.00000 0.05635 0.05641 1.65002 A26 1.73221 -0.00982 0.00000 -0.05006 -0.05020 1.68200 A27 1.67391 0.00268 0.00000 -0.00113 -0.00130 1.67261 A28 2.08412 0.00013 0.00000 0.00019 0.00100 2.08512 A29 2.11632 -0.00086 0.00000 -0.00096 -0.00142 2.11490 A30 2.03630 0.00051 0.00000 -0.00148 -0.00186 2.03444 D1 -1.55003 0.01386 0.00000 0.10422 0.10424 -1.44579 D2 1.35724 0.00788 0.00000 0.04900 0.04900 1.40623 D3 3.02766 0.00619 0.00000 0.07096 0.07096 3.09861 D4 -0.34826 0.00021 0.00000 0.01574 0.01571 -0.33255 D5 0.21947 0.00686 0.00000 0.07903 0.07914 0.29861 D6 3.12674 0.00089 0.00000 0.02382 0.02389 -3.13255 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09600 0.00045 0.00000 0.00550 0.00467 2.10067 D9 -2.12250 -0.00039 0.00000 -0.00657 -0.00702 -2.12951 D10 2.12250 0.00039 0.00000 0.00657 0.00702 2.12951 D11 -2.06470 0.00084 0.00000 0.01207 0.01169 -2.05301 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09600 -0.00045 0.00000 -0.00550 -0.00467 -2.10067 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06470 -0.00084 0.00000 -0.01207 -0.01169 2.05301 D16 1.54043 -0.01376 0.00000 -0.10313 -0.10311 1.43732 D17 -2.94488 -0.01006 0.00000 -0.10877 -0.10886 -3.05374 D18 -0.29042 -0.00377 0.00000 -0.03993 -0.03982 -0.33024 D19 -1.36641 -0.00775 0.00000 -0.04810 -0.04812 -1.41453 D20 0.43147 -0.00406 0.00000 -0.05374 -0.05387 0.37760 D21 3.08593 0.00223 0.00000 0.01510 0.01517 3.10110 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10170 0.00012 0.00000 -0.00635 -0.00478 -2.10648 D24 2.12925 0.00056 0.00000 0.00840 0.00765 2.13690 D25 -2.12925 -0.00056 0.00000 -0.00840 -0.00765 -2.13690 D26 2.05224 -0.00044 0.00000 -0.01475 -0.01244 2.03981 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10170 -0.00012 0.00000 0.00635 0.00478 2.10648 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.05224 0.00044 0.00000 0.01475 0.01244 -2.03981 D31 -1.54043 0.01376 0.00000 0.10313 0.10311 -1.43732 D32 1.36641 0.00775 0.00000 0.04810 0.04812 1.41453 D33 0.29042 0.00377 0.00000 0.03993 0.03982 0.33024 D34 -3.08593 -0.00223 0.00000 -0.01510 -0.01517 -3.10110 D35 2.94488 0.01006 0.00000 0.10877 0.10886 3.05374 D36 -0.43147 0.00406 0.00000 0.05374 0.05387 -0.37760 D37 1.55003 -0.01386 0.00000 -0.10422 -0.10424 1.44579 D38 -0.21947 -0.00686 0.00000 -0.07903 -0.07914 -0.29861 D39 -3.02766 -0.00619 0.00000 -0.07096 -0.07096 -3.09861 D40 -1.35724 -0.00788 0.00000 -0.04900 -0.04900 -1.40623 D41 -3.12674 -0.00089 0.00000 -0.02382 -0.02389 3.13255 D42 0.34826 -0.00021 0.00000 -0.01574 -0.01571 0.33255 Item Value Threshold Converged? Maximum Force 0.013858 0.000450 NO RMS Force 0.005603 0.000300 NO Maximum Displacement 0.197472 0.001800 NO RMS Displacement 0.065683 0.001200 NO Predicted change in Energy=-1.475809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961914 -2.214245 1.494397 2 6 0 -0.498198 -1.978953 0.216839 3 6 0 -0.793400 -0.822195 -0.458720 4 6 0 0.954369 0.430756 0.611686 5 6 0 1.376961 -0.634678 1.365265 6 6 0 0.754393 -0.983848 2.545535 7 1 0 -0.757168 -3.139028 1.997914 8 1 0 0.315896 -2.584109 -0.145454 9 1 0 2.023367 -1.360047 0.900272 10 1 0 0.111196 -0.275037 3.033650 11 1 0 1.117787 -1.794899 3.146215 12 1 0 -1.778621 -1.629820 1.876247 13 1 0 -0.495423 -0.682165 -1.480513 14 1 0 -1.624205 -0.217496 -0.142469 15 1 0 0.339147 1.190004 1.059969 16 1 0 1.493135 0.743404 -0.262637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379329 0.000000 3 C 2.404343 1.371720 0.000000 4 C 3.383393 2.841224 2.402156 0.000000 5 C 2.825251 2.577242 2.841224 1.371720 0.000000 6 C 2.358915 2.825251 3.383393 2.404343 1.379329 7 H 1.072695 2.141277 3.376993 4.194561 3.350600 8 H 2.111566 1.077134 2.105473 3.173377 2.684848 9 H 3.161414 2.684848 3.173377 2.105473 1.077134 10 H 2.698405 3.348001 3.648880 2.659886 2.124856 11 H 2.688774 3.350600 4.194561 3.376993 2.141277 12 H 1.074417 2.124856 2.659886 3.648880 3.348001 13 H 3.378605 2.136041 1.073526 2.778091 3.406836 14 H 2.665515 2.121256 1.075133 2.763697 3.384420 15 H 3.670204 3.384420 2.763697 1.075133 2.121256 16 H 4.226360 3.406836 2.778091 1.073526 2.136041 6 7 8 9 10 6 C 0.000000 7 H 2.688774 0.000000 8 H 3.161414 2.460371 0.000000 9 H 2.111566 3.478644 2.346769 0.000000 10 H 1.074417 3.166899 3.934516 3.063485 0.000000 11 H 1.072695 2.576962 3.478644 2.460371 1.826438 12 H 2.698405 1.826438 3.063485 3.934516 2.597388 13 H 4.226360 4.266631 2.461303 3.531567 4.572899 14 H 3.670204 3.724023 3.060206 3.962008 3.619760 15 H 2.665515 4.563131 3.962008 3.060206 2.468546 16 H 3.378605 5.024662 3.531567 2.461303 3.716515 11 12 13 14 15 11 H 0.000000 12 H 3.166899 0.000000 13 H 5.024662 3.716515 0.000000 14 H 4.563131 2.468546 1.811195 0.000000 15 H 3.724023 3.619760 3.264288 2.698456 0.000000 16 H 4.266631 4.572899 2.733099 3.264288 1.811195 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 -0.756295 0.957154 1.179457 2 6 0 0.404966 0.220876 1.288621 3 6 0 0.404966 -1.148048 1.201078 4 6 0 0.404966 -1.148048 -1.201078 5 6 0 0.404966 0.220876 -1.288621 6 6 0 -0.756295 0.957154 -1.179457 7 1 0 -0.749515 2.024272 1.288481 8 1 0 1.343688 0.736375 1.173385 9 1 0 1.343688 0.736375 -1.173385 10 1 0 -1.705446 0.468005 -1.298694 11 1 0 -0.749515 2.024272 -1.288481 12 1 0 -1.705446 0.468005 1.298694 13 1 0 1.300191 -1.716950 1.366550 14 1 0 -0.510743 -1.691591 1.349228 15 1 0 -0.510743 -1.691591 -1.349228 16 1 0 1.300191 -1.716950 -1.366550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4940684 3.5235924 2.3112461 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 226.2633372569 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001135 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) = -231.583910533 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 0.016486689 0.006366525 0.002271887 2 6 -0.021008879 -0.003596185 -0.002148663 3 6 0.006864672 0.000966614 0.000274944 4 6 -0.001315285 -0.004897482 -0.004734802 5 6 0.005357166 0.015305262 0.013999001 6 6 -0.007274071 -0.010667229 -0.012280192 7 1 -0.000003670 0.000519676 -0.000452172 8 1 -0.006663268 -0.003430326 -0.002836987 9 1 0.004834722 0.004812421 0.004204860 10 1 0.000556285 -0.000858601 0.000648628 11 1 -0.000101022 0.000449886 -0.000511794 12 1 0.000198413 -0.001115155 0.000429452 13 1 0.004307940 0.000895534 0.002052082 14 1 0.002148058 0.001063628 0.001836418 15 1 -0.002124293 -0.001999160 -0.000780147 16 1 -0.002263455 -0.003815406 -0.001972514 ------------------------------------------------------------------- Cartesian Forces: Max 0.021008879 RMS 0.006202845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010128840 RMS 0.003804942 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 --- -0.23321 0.00598 0.01387 0.01690 0.01963 Eigenvalues --- 0.02306 0.03712 0.04734 0.05512 0.05782 Eigenvalues --- 0.05890 0.06096 0.06579 0.07158 0.07446 Eigenvalues --- 0.07736 0.07893 0.07897 0.07943 0.08680 Eigenvalues --- 0.08851 0.09237 0.13630 0.15304 0.15343 Eigenvalues --- 0.15683 0.17995 0.31802 0.34424 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34465 0.34598 0.38559 0.39126 0.40598 Eigenvalues --- 0.41679 0.515211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59498 -0.53997 -0.17101 -0.17101 0.16873 R1 D17 D35 D20 D36 1 0.16873 -0.14375 0.14375 -0.14054 0.14054 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05443 0.16873 -0.00020 -0.23321 2 R2 -0.57743 -0.53997 0.00000 0.00598 3 R3 0.00421 -0.00500 -0.02277 0.01387 4 R4 0.00312 -0.00470 0.00000 0.01690 5 R5 -0.05392 -0.17101 0.00000 0.01963 6 R6 0.00009 0.02158 -0.00959 0.02306 7 R7 0.57835 0.59498 0.00000 0.03712 8 R8 -0.00397 -0.00588 0.00000 0.04734 9 R9 -0.00289 -0.00209 0.00369 0.05512 10 R10 -0.05392 -0.17101 0.00000 0.05782 11 R11 -0.00289 -0.00209 -0.00929 0.05890 12 R12 -0.00397 -0.00588 0.00000 0.06096 13 R13 0.05443 0.16873 0.00085 0.06579 14 R14 0.00009 0.02158 0.00221 0.07158 15 R15 0.00312 -0.00470 0.00000 0.07446 16 R16 0.00421 -0.00500 0.00000 0.07736 17 A1 0.10925 0.10493 0.00081 0.07893 18 A2 -0.02424 -0.01860 0.00000 0.07897 19 A3 -0.00977 -0.02010 0.00058 0.07943 20 A4 0.03907 0.00230 -0.00062 0.08680 21 A5 0.00284 0.02280 0.00042 0.08851 22 A6 -0.01694 -0.00513 0.00000 0.09237 23 A7 0.00020 -0.04818 0.00000 0.13630 24 A8 -0.00929 0.02990 0.00000 0.15304 25 A9 0.00930 0.01612 0.00284 0.15343 26 A10 -0.11066 -0.10458 -0.00690 0.15683 27 A11 0.02915 0.02396 0.00000 0.17995 28 A12 0.01266 0.02080 0.00758 0.31802 29 A13 -0.03809 -0.02617 -0.00095 0.34424 30 A14 -0.00110 0.00745 0.00000 0.34437 31 A15 0.01948 0.00610 0.00000 0.34437 32 A16 -0.11066 -0.10458 -0.00028 0.34438 33 A17 -0.00110 0.00745 0.00000 0.34441 34 A18 -0.03809 -0.02617 0.00000 0.34441 35 A19 0.01266 0.02080 -0.00014 0.34444 36 A20 0.02915 0.02396 -0.00124 0.34465 37 A21 0.01948 0.00610 0.00000 0.34598 38 A22 0.00020 -0.04818 0.00000 0.38559 39 A23 0.00930 0.01612 0.00656 0.39126 40 A24 -0.00929 0.02990 0.00000 0.40598 41 A25 0.10925 0.10493 -0.00215 0.41679 42 A26 0.00284 0.02280 -0.01983 0.51521 43 A27 0.03907 0.00230 0.000001000.00000 44 A28 -0.00977 -0.02010 0.000001000.00000 45 A29 -0.02424 -0.01860 0.000001000.00000 46 A30 -0.01694 -0.00513 0.000001000.00000 47 D1 -0.06192 -0.06510 0.000001000.00000 48 D2 -0.05960 -0.07049 0.000001000.00000 49 D3 -0.17222 -0.13022 0.000001000.00000 50 D4 -0.16991 -0.13561 0.000001000.00000 51 D5 0.00382 0.01945 0.000001000.00000 52 D6 0.00613 0.01405 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00971 0.00158 0.000001000.00000 55 D9 -0.00008 0.00072 0.000001000.00000 56 D10 0.00008 -0.00072 0.000001000.00000 57 D11 0.00979 0.00087 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00971 -0.00158 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00979 -0.00087 0.000001000.00000 62 D16 -0.05935 -0.05093 0.000001000.00000 63 D17 -0.16915 -0.14375 0.000001000.00000 64 D18 0.00548 -0.00113 0.000001000.00000 65 D19 -0.05872 -0.04771 0.000001000.00000 66 D20 -0.16852 -0.14054 0.000001000.00000 67 D21 0.00612 0.00209 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00935 -0.00153 0.000001000.00000 70 D24 -0.00168 -0.00355 0.000001000.00000 71 D25 0.00168 0.00355 0.000001000.00000 72 D26 0.01102 0.00202 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00935 0.00153 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01102 -0.00202 0.000001000.00000 77 D31 0.05935 0.05093 0.000001000.00000 78 D32 0.05872 0.04771 0.000001000.00000 79 D33 -0.00548 0.00113 0.000001000.00000 80 D34 -0.00612 -0.00209 0.000001000.00000 81 D35 0.16915 0.14375 0.000001000.00000 82 D36 0.16852 0.14054 0.000001000.00000 83 D37 0.06192 0.06510 0.000001000.00000 84 D38 -0.00382 -0.01945 0.000001000.00000 85 D39 0.17222 0.13022 0.000001000.00000 86 D40 0.05960 0.07049 0.000001000.00000 87 D41 -0.00613 -0.01405 0.000001000.00000 88 D42 0.16991 0.13561 0.000001000.00000 RFO step: Lambda0=1.669784871D-07 Lambda=-2.00887225D-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)= 0.06182740 RMS(Int)= 0.00195194 Iteration 2 RMS(Cart)= 0.00281275 RMS(Int)= 0.00046530 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00046529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046529 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60655 -0.00467 0.00000 0.00126 0.00126 2.60781 R2 4.45770 -0.00200 0.00000 -0.16959 -0.16956 4.28814 R3 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R4 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02977 R5 2.59217 -0.00253 0.00000 0.00122 0.00121 2.59339 R6 2.03549 -0.00215 0.00000 0.00044 0.00044 2.03592 R7 4.53942 -0.00120 0.00000 -0.17754 -0.17757 4.36185 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 2.59217 -0.00253 0.00000 0.00122 0.00121 2.59339 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 2.60655 -0.00467 0.00000 0.00126 0.00126 2.60781 R14 2.03549 -0.00215 0.00000 0.00044 0.00044 2.03592 R15 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02977 R16 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 A1 1.65002 0.00525 0.00000 0.05469 0.05424 1.70427 A2 2.11490 -0.00089 0.00000 -0.00374 -0.00487 2.11004 A3 2.08512 0.00025 0.00000 -0.00044 0.00021 2.08533 A4 1.67261 0.00306 0.00000 0.01767 0.01774 1.69035 A5 1.68200 -0.00683 0.00000 -0.04610 -0.04600 1.63600 A6 2.03444 0.00007 0.00000 -0.00524 -0.00521 2.02923 A7 2.12663 0.00477 0.00000 -0.00280 -0.00318 2.12346 A8 2.05984 -0.00303 0.00000 -0.00452 -0.00471 2.05513 A9 2.06097 -0.00260 0.00000 -0.00304 -0.00327 2.05770 A10 1.63466 0.00503 0.00000 0.05648 0.05603 1.69069 A11 2.11650 -0.00083 0.00000 -0.00297 -0.00311 2.11339 A12 2.08948 0.00000 0.00000 0.00131 0.00246 2.09193 A13 1.72555 0.00079 0.00000 -0.01089 -0.01086 1.71469 A14 1.70903 -0.00844 0.00000 -0.07363 -0.07357 1.63546 A15 2.00546 0.00171 0.00000 0.01135 0.01015 2.01561 A16 1.63466 0.00503 0.00000 0.05648 0.05603 1.69069 A17 1.70903 -0.00844 0.00000 -0.07363 -0.07357 1.63546 A18 1.72555 0.00079 0.00000 -0.01089 -0.01086 1.71469 A19 2.08948 0.00000 0.00000 0.00131 0.00246 2.09193 A20 2.11650 -0.00083 0.00000 -0.00297 -0.00311 2.11339 A21 2.00546 0.00171 0.00000 0.01135 0.01015 2.01561 A22 2.12663 0.00477 0.00000 -0.00280 -0.00318 2.12346 A23 2.06097 -0.00260 0.00000 -0.00304 -0.00327 2.05770 A24 2.05984 -0.00303 0.00000 -0.00452 -0.00471 2.05513 A25 1.65002 0.00525 0.00000 0.05469 0.05424 1.70427 A26 1.68200 -0.00683 0.00000 -0.04610 -0.04600 1.63600 A27 1.67261 0.00306 0.00000 0.01767 0.01774 1.69035 A28 2.08512 0.00025 0.00000 -0.00044 0.00021 2.08533 A29 2.11490 -0.00089 0.00000 -0.00374 -0.00487 2.11004 A30 2.03444 0.00007 0.00000 -0.00524 -0.00521 2.02923 D1 -1.44579 0.01007 0.00000 0.10142 0.10152 -1.34427 D2 1.40623 0.00619 0.00000 0.05996 0.05999 1.46622 D3 3.09861 0.00332 0.00000 0.04691 0.04709 -3.13748 D4 -0.33255 -0.00056 0.00000 0.00545 0.00556 -0.32699 D5 0.29861 0.00526 0.00000 0.07988 0.07994 0.37854 D6 -3.13255 0.00137 0.00000 0.03842 0.03840 -3.09416 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10067 0.00010 0.00000 0.00191 0.00110 2.10177 D9 -2.12951 -0.00047 0.00000 -0.00828 -0.00928 -2.13880 D10 2.12951 0.00047 0.00000 0.00828 0.00928 2.13880 D11 -2.05301 0.00057 0.00000 0.01019 0.01038 -2.04262 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.10067 -0.00010 0.00000 -0.00191 -0.00110 -2.10177 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.05301 -0.00057 0.00000 -0.01019 -0.01038 2.04262 D16 1.43732 -0.01013 0.00000 -0.10035 -0.10043 1.33689 D17 -3.05374 -0.00615 0.00000 -0.07792 -0.07806 -3.13180 D18 -0.33024 -0.00328 0.00000 -0.04838 -0.04839 -0.37863 D19 -1.41453 -0.00618 0.00000 -0.05863 -0.05861 -1.47313 D20 0.37760 -0.00219 0.00000 -0.03619 -0.03624 0.34136 D21 3.10110 0.00067 0.00000 -0.00665 -0.00656 3.09454 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10648 0.00032 0.00000 -0.00106 0.00013 -2.10635 D24 2.13690 0.00042 0.00000 0.00778 0.00788 2.14478 D25 -2.13690 -0.00042 0.00000 -0.00778 -0.00788 -2.14478 D26 2.03981 -0.00011 0.00000 -0.00884 -0.00775 2.03206 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10648 -0.00032 0.00000 0.00106 -0.00013 2.10635 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.03981 0.00011 0.00000 0.00884 0.00775 -2.03206 D31 -1.43732 0.01013 0.00000 0.10035 0.10043 -1.33689 D32 1.41453 0.00618 0.00000 0.05863 0.05861 1.47313 D33 0.33024 0.00328 0.00000 0.04838 0.04839 0.37863 D34 -3.10110 -0.00067 0.00000 0.00665 0.00656 -3.09454 D35 3.05374 0.00615 0.00000 0.07792 0.07806 3.13180 D36 -0.37760 0.00219 0.00000 0.03619 0.03624 -0.34136 D37 1.44579 -0.01007 0.00000 -0.10142 -0.10152 1.34427 D38 -0.29861 -0.00526 0.00000 -0.07988 -0.07994 -0.37854 D39 -3.09861 -0.00332 0.00000 -0.04691 -0.04709 3.13748 D40 -1.40623 -0.00619 0.00000 -0.05996 -0.05999 -1.46622 D41 3.13255 -0.00137 0.00000 -0.03842 -0.03840 3.09416 D42 0.33255 0.00056 0.00000 -0.00545 -0.00556 0.32699 Item Value Threshold Converged? Maximum Force 0.010129 0.000450 NO RMS Force 0.003805 0.000300 NO Maximum Displacement 0.175635 0.001800 NO RMS Displacement 0.061749 0.001200 NO Predicted change in Energy=-1.025003D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926266 -2.193183 1.512220 2 6 0 -0.526147 -1.988704 0.207429 3 6 0 -0.756660 -0.800249 -0.438960 4 6 0 0.922740 0.403689 0.589575 5 6 0 1.392106 -0.613535 1.382247 6 6 0 0.724757 -1.009588 2.523375 7 1 0 -0.736429 -3.125662 2.006708 8 1 0 0.231251 -2.641807 -0.193219 9 1 0 2.103106 -1.299901 0.953183 10 1 0 0.042404 -0.330219 2.999364 11 1 0 1.100722 -1.808634 3.131856 12 1 0 -1.710464 -1.586826 1.925835 13 1 0 -0.449510 -0.654404 -1.456412 14 1 0 -1.534229 -0.144854 -0.092317 15 1 0 0.246205 1.131514 0.998095 16 1 0 1.453739 0.710008 -0.290783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379995 0.000000 3 C 2.403359 1.372362 0.000000 4 C 3.318712 2.822916 2.308189 0.000000 5 C 2.808387 2.636472 2.822916 1.372362 0.000000 6 C 2.269187 2.808387 3.318712 2.403359 1.379995 7 H 1.072414 2.138761 3.374795 4.149389 3.351328 8 H 2.109415 1.077365 2.104209 3.219623 2.818434 9 H 3.207424 2.818434 3.219623 2.104209 1.077365 10 H 2.573045 3.296775 3.561110 2.668463 2.125331 11 H 2.622933 3.351328 4.149389 3.374795 2.138761 12 H 1.074111 2.125331 2.668463 3.561110 3.296775 13 H 3.377560 2.134149 1.072763 2.681174 3.383963 14 H 2.672042 2.122700 1.074391 2.608174 3.310202 15 H 3.562671 3.310202 2.608174 1.074391 2.122700 16 H 4.164584 3.383963 2.681174 1.072763 2.134149 6 7 8 9 10 6 C 0.000000 7 H 2.622933 0.000000 8 H 3.207424 2.451570 0.000000 9 H 2.109415 3.536421 2.572701 0.000000 10 H 1.074111 3.066994 3.946098 3.061639 0.000000 11 H 1.072414 2.525004 3.536421 2.451570 1.822993 12 H 2.573045 1.822993 3.061639 3.946098 2.409165 13 H 4.164584 4.264110 2.451298 3.569126 4.494554 14 H 3.562671 3.731970 3.059718 3.956944 3.475431 15 H 2.672042 4.484018 3.956944 3.059718 2.486619 16 H 3.377560 4.978721 3.569126 2.451298 3.728137 11 12 13 14 15 11 H 0.000000 12 H 3.066994 0.000000 13 H 4.978721 3.728137 0.000000 14 H 4.484018 2.486619 1.815768 0.000000 15 H 3.731970 3.475431 3.114182 2.447051 0.000000 16 H 4.264110 4.494554 2.615849 3.114182 1.815768 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 -0.195584 1.202741 1.134594 2 6 0 0.452183 -0.001858 1.318236 3 6 0 -0.195584 -1.200538 1.154095 4 6 0 -0.195584 -1.200538 -1.154095 5 6 0 0.452183 -0.001858 -1.318236 6 6 0 -0.195584 1.202741 -1.134594 7 1 0 0.323661 2.132310 1.262502 8 1 0 1.529076 -0.002310 1.286350 9 1 0 1.529076 -0.002310 -1.286350 10 1 0 -1.266655 1.243015 -1.204582 11 1 0 0.323661 2.132310 -1.262502 12 1 0 -1.266655 1.243015 1.204582 13 1 0 0.314688 -2.131549 1.307925 14 1 0 -1.266867 -1.243532 1.223525 15 1 0 -1.266867 -1.243532 -1.223525 16 1 0 0.314688 -2.131549 -1.307925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045626 3.6401308 2.3575169 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 227.6234829249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968425 0.000000 0.000000 0.249306 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) = -231.593964340 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 0.014396280 0.005692284 0.003962039 2 6 -0.014930381 -0.000910207 -0.002371142 3 6 0.007239126 0.000586989 0.001358340 4 6 -0.001751650 -0.005858372 -0.004147986 5 6 0.003105606 0.012019538 0.008674848 6 6 -0.007735433 -0.010173630 -0.009592344 7 1 -0.001063143 -0.000409473 -0.000689276 8 1 -0.005425070 -0.002269669 -0.002119088 9 1 0.003415519 0.004068025 0.003295257 10 1 0.001415037 0.000095471 0.001185008 11 1 0.000820203 0.000940671 0.000464164 12 1 -0.000923994 -0.001581347 -0.000247512 13 1 0.001579635 -0.000041224 0.000611436 14 1 0.000246696 -0.000265049 0.000180617 15 1 0.000069563 -0.000392034 0.000072133 16 1 -0.000457994 -0.001501972 -0.000636493 ------------------------------------------------------------------- Cartesian Forces: Max 0.014930381 RMS 0.004943898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007106947 RMS 0.002552165 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 --- -0.23278 0.00594 0.01528 0.01603 0.01977 Eigenvalues --- 0.02300 0.03835 0.04982 0.05381 0.05815 Eigenvalues --- 0.06171 0.06217 0.06548 0.06886 0.07113 Eigenvalues --- 0.07924 0.07997 0.08016 0.08059 0.08860 Eigenvalues --- 0.08963 0.09106 0.14362 0.15133 0.15166 Eigenvalues --- 0.15781 0.18399 0.31640 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34598 0.38502 0.39029 0.40580 Eigenvalues --- 0.41648 0.513671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58910 -0.55184 -0.17037 -0.17037 0.16843 R1 D17 D35 D20 D36 1 0.16843 -0.14515 0.14515 -0.14114 0.14114 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05443 0.16843 0.00236 -0.23278 2 R2 -0.57741 -0.55184 0.00000 0.00594 3 R3 0.00432 -0.00502 -0.01607 0.01528 4 R4 0.00321 -0.00472 0.00000 0.01603 5 R5 -0.05353 -0.17037 0.00000 0.01977 6 R6 0.00016 0.02171 -0.00609 0.02300 7 R7 0.58104 0.58910 0.00000 0.03835 8 R8 -0.00387 -0.00594 0.00000 0.04982 9 R9 -0.00280 -0.00214 0.00118 0.05381 10 R10 -0.05353 -0.17037 0.00000 0.05815 11 R11 -0.00280 -0.00214 0.00000 0.06171 12 R12 -0.00387 -0.00594 -0.00517 0.06217 13 R13 0.05443 0.16843 -0.00042 0.06548 14 R14 0.00016 0.02171 0.00139 0.06886 15 R15 0.00321 -0.00472 0.00000 0.07113 16 R16 0.00432 -0.00502 0.00000 0.07924 17 A1 0.10798 0.10715 0.00024 0.07997 18 A2 -0.02943 -0.02260 0.00000 0.08016 19 A3 -0.00964 -0.01990 -0.00015 0.08059 20 A4 0.04054 0.00400 0.00000 0.08860 21 A5 0.00331 0.02013 0.00033 0.08963 22 A6 -0.01700 -0.00600 -0.00013 0.09106 23 A7 0.00035 -0.04667 0.00000 0.14362 24 A8 -0.00865 0.02892 0.00000 0.15133 25 A9 0.00880 0.01485 0.00117 0.15166 26 A10 -0.11127 -0.09738 -0.00550 0.15781 27 A11 0.03075 0.02384 0.00000 0.18399 28 A12 0.00906 0.01812 0.00497 0.31640 29 A13 -0.03868 -0.03022 -0.00031 0.34425 30 A14 0.00075 0.00403 0.00000 0.34437 31 A15 0.01719 0.00541 0.00000 0.34437 32 A16 -0.11127 -0.09738 -0.00012 0.34438 33 A17 0.00075 0.00403 0.00000 0.34441 34 A18 -0.03868 -0.03022 0.00000 0.34441 35 A19 0.00906 0.01812 -0.00021 0.34444 36 A20 0.03075 0.02384 -0.00036 0.34466 37 A21 0.01719 0.00541 0.00000 0.34598 38 A22 0.00035 -0.04667 0.00000 0.38502 39 A23 0.00880 0.01485 0.00484 0.39029 40 A24 -0.00865 0.02892 0.00000 0.40580 41 A25 0.10798 0.10715 0.00024 0.41648 42 A26 0.00331 0.02013 -0.01272 0.51367 43 A27 0.04054 0.00400 0.000001000.00000 44 A28 -0.00964 -0.01990 0.000001000.00000 45 A29 -0.02943 -0.02260 0.000001000.00000 46 A30 -0.01700 -0.00600 0.000001000.00000 47 D1 -0.06260 -0.05954 0.000001000.00000 48 D2 -0.05925 -0.06607 0.000001000.00000 49 D3 -0.17262 -0.12715 0.000001000.00000 50 D4 -0.16927 -0.13368 0.000001000.00000 51 D5 0.00310 0.02307 0.000001000.00000 52 D6 0.00645 0.01654 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00750 0.00016 0.000001000.00000 55 D9 -0.00376 -0.00202 0.000001000.00000 56 D10 0.00376 0.00202 0.000001000.00000 57 D11 0.01126 0.00218 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00750 -0.00016 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01126 -0.00218 0.000001000.00000 62 D16 -0.05655 -0.05202 0.000001000.00000 63 D17 -0.16699 -0.14515 0.000001000.00000 64 D18 0.00721 -0.00226 0.000001000.00000 65 D19 -0.05673 -0.04801 0.000001000.00000 66 D20 -0.16717 -0.14114 0.000001000.00000 67 D21 0.00703 0.00174 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00698 -0.00487 0.000001000.00000 70 D24 -0.00512 -0.00681 0.000001000.00000 71 D25 0.00512 0.00681 0.000001000.00000 72 D26 0.01210 0.00194 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00698 0.00487 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01210 -0.00194 0.000001000.00000 77 D31 0.05655 0.05202 0.000001000.00000 78 D32 0.05673 0.04801 0.000001000.00000 79 D33 -0.00721 0.00226 0.000001000.00000 80 D34 -0.00703 -0.00174 0.000001000.00000 81 D35 0.16699 0.14515 0.000001000.00000 82 D36 0.16717 0.14114 0.000001000.00000 83 D37 0.06260 0.05954 0.000001000.00000 84 D38 -0.00310 -0.02307 0.000001000.00000 85 D39 0.17262 0.12715 0.000001000.00000 86 D40 0.05925 0.06607 0.000001000.00000 87 D41 -0.00645 -0.01654 0.000001000.00000 88 D42 0.16927 0.13368 0.000001000.00000 RFO step: Lambda0=2.387626082D-05 Lambda=-1.16889774D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.05809625 RMS(Int)= 0.00208349 Iteration 2 RMS(Cart)= 0.00298172 RMS(Int)= 0.00051892 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00051891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051891 ClnCor: largest displacement from symmetrization is 8.94D-09 for atom 16. 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 2.60976 R2 4.28814 -0.00213 0.00000 -0.16757 -0.16756 4.12058 R3 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 R4 2.02977 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R5 2.59339 -0.00222 0.00000 0.00366 0.00366 2.59705 R6 2.03592 -0.00165 0.00000 0.00011 0.00011 2.03604 R7 4.36185 0.00059 0.00000 -0.18981 -0.18982 4.17203 R8 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02704 R9 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02913 R10 2.59339 -0.00222 0.00000 0.00366 0.00366 2.59705 R11 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02913 R12 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02704 R13 2.60781 -0.00157 0.00000 0.00195 0.00195 2.60976 R14 2.03592 -0.00165 0.00000 0.00011 0.00011 2.03604 R15 2.02977 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R16 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 A1 1.70427 0.00361 0.00000 0.05578 0.05520 1.75947 A2 2.11004 -0.00087 0.00000 -0.00675 -0.00869 2.10135 A3 2.08533 -0.00001 0.00000 -0.00438 -0.00422 2.08111 A4 1.69035 0.00283 0.00000 0.03149 0.03155 1.72190 A5 1.63600 -0.00391 0.00000 -0.03249 -0.03218 1.60382 A6 2.02923 -0.00010 0.00000 -0.00964 -0.00968 2.01955 A7 2.12346 0.00253 0.00000 -0.00877 -0.00918 2.11427 A8 2.05513 -0.00164 0.00000 -0.00196 -0.00212 2.05302 A9 2.05770 -0.00152 0.00000 -0.00036 -0.00054 2.05716 A10 1.69069 0.00312 0.00000 0.06025 0.05964 1.75033 A11 2.11339 -0.00065 0.00000 -0.00492 -0.00590 2.10749 A12 2.09193 -0.00013 0.00000 -0.00436 -0.00340 2.08854 A13 1.71469 0.00167 0.00000 0.01107 0.01107 1.72576 A14 1.63546 -0.00480 0.00000 -0.05614 -0.05580 1.57966 A15 2.01561 0.00071 0.00000 0.00225 0.00212 2.01773 A16 1.69069 0.00312 0.00000 0.06025 0.05964 1.75033 A17 1.63546 -0.00480 0.00000 -0.05614 -0.05580 1.57966 A18 1.71469 0.00167 0.00000 0.01107 0.01107 1.72576 A19 2.09193 -0.00013 0.00000 -0.00436 -0.00340 2.08854 A20 2.11339 -0.00065 0.00000 -0.00492 -0.00590 2.10749 A21 2.01561 0.00071 0.00000 0.00225 0.00212 2.01773 A22 2.12346 0.00253 0.00000 -0.00877 -0.00918 2.11427 A23 2.05770 -0.00152 0.00000 -0.00036 -0.00054 2.05716 A24 2.05513 -0.00164 0.00000 -0.00196 -0.00212 2.05302 A25 1.70427 0.00361 0.00000 0.05578 0.05520 1.75947 A26 1.63600 -0.00391 0.00000 -0.03249 -0.03218 1.60382 A27 1.69035 0.00283 0.00000 0.03149 0.03155 1.72190 A28 2.08533 -0.00001 0.00000 -0.00438 -0.00422 2.08111 A29 2.11004 -0.00087 0.00000 -0.00675 -0.00869 2.10135 A30 2.02923 -0.00010 0.00000 -0.00964 -0.00968 2.01955 D1 -1.34427 0.00687 0.00000 0.10734 0.10740 -1.23686 D2 1.46622 0.00440 0.00000 0.06937 0.06936 1.53558 D3 -3.13748 0.00140 0.00000 0.03558 0.03591 -3.10156 D4 -0.32699 -0.00108 0.00000 -0.00240 -0.00213 -0.32912 D5 0.37854 0.00443 0.00000 0.10141 0.10132 0.47986 D6 -3.09416 0.00196 0.00000 0.06343 0.06327 -3.03088 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10177 -0.00021 0.00000 -0.00216 -0.00291 2.09885 D9 -2.13880 -0.00059 0.00000 -0.01318 -0.01456 -2.15335 D10 2.13880 0.00059 0.00000 0.01318 0.01456 2.15335 D11 -2.04262 0.00038 0.00000 0.01102 0.01164 -2.03098 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.10177 0.00021 0.00000 0.00216 0.00291 -2.09885 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.04262 -0.00038 0.00000 -0.01102 -0.01164 2.03098 D16 1.33689 -0.00711 0.00000 -0.10481 -0.10489 1.23200 D17 -3.13180 -0.00325 0.00000 -0.05365 -0.05384 3.09755 D18 -0.37863 -0.00332 0.00000 -0.07418 -0.07416 -0.45278 D19 -1.47313 -0.00460 0.00000 -0.06649 -0.06647 -1.53960 D20 0.34136 -0.00075 0.00000 -0.01532 -0.01541 0.32595 D21 3.09454 -0.00082 0.00000 -0.03585 -0.03574 3.05880 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10635 0.00053 0.00000 0.00561 0.00660 -2.09975 D24 2.14478 0.00050 0.00000 0.01261 0.01355 2.15833 D25 -2.14478 -0.00050 0.00000 -0.01261 -0.01355 -2.15833 D26 2.03206 0.00003 0.00000 -0.00700 -0.00695 2.02511 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10635 -0.00053 0.00000 -0.00561 -0.00660 2.09975 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.03206 -0.00003 0.00000 0.00700 0.00695 -2.02511 D31 -1.33689 0.00711 0.00000 0.10481 0.10489 -1.23200 D32 1.47313 0.00460 0.00000 0.06649 0.06647 1.53960 D33 0.37863 0.00332 0.00000 0.07418 0.07416 0.45278 D34 -3.09454 0.00082 0.00000 0.03585 0.03574 -3.05880 D35 3.13180 0.00325 0.00000 0.05365 0.05384 -3.09755 D36 -0.34136 0.00075 0.00000 0.01532 0.01541 -0.32595 D37 1.34427 -0.00687 0.00000 -0.10734 -0.10740 1.23686 D38 -0.37854 -0.00443 0.00000 -0.10141 -0.10132 -0.47986 D39 3.13748 -0.00140 0.00000 -0.03558 -0.03591 3.10156 D40 -1.46622 -0.00440 0.00000 -0.06937 -0.06936 -1.53558 D41 3.09416 -0.00196 0.00000 -0.06343 -0.06327 3.03088 D42 0.32699 0.00108 0.00000 0.00240 0.00213 0.32912 Item Value Threshold Converged? Maximum Force 0.007107 0.000450 NO RMS Force 0.002552 0.000300 NO Maximum Displacement 0.188940 0.001800 NO RMS Displacement 0.057918 0.001200 NO Predicted change in Energy=-6.573316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889471 -2.172655 1.527605 2 6 0 -0.557851 -1.996462 0.198612 3 6 0 -0.716152 -0.778453 -0.417905 4 6 0 0.890164 0.373092 0.565870 5 6 0 1.405575 -0.588910 1.401096 6 6 0 0.697037 -1.035310 2.499248 7 1 0 -0.726849 -3.118506 2.006849 8 1 0 0.131268 -2.697978 -0.241654 9 1 0 2.183020 -1.227105 1.014924 10 1 0 -0.011963 -0.379017 2.968284 11 1 0 1.094636 -1.812709 3.122402 12 1 0 -1.650078 -1.553359 1.965034 13 1 0 -0.419130 -0.637863 -1.438995 14 1 0 -1.450578 -0.087496 -0.048880 15 1 0 0.169589 1.073979 0.943378 16 1 0 1.428105 0.686394 -0.307671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381027 0.000000 3 C 2.399760 1.374300 0.000000 4 C 3.251594 2.801145 2.207741 0.000000 5 C 2.791323 2.698557 2.801145 1.374300 0.000000 6 C 2.180517 2.791323 3.251594 2.399760 1.381027 7 H 1.072733 2.134775 3.369777 4.108821 3.363484 8 H 2.109063 1.077425 2.105650 3.264887 2.961528 9 H 3.255319 2.961528 3.264887 2.105650 1.077425 10 H 2.462258 3.253491 3.481624 2.674153 2.123569 11 H 2.570917 3.363484 4.108821 3.369777 2.134775 12 H 1.073963 2.123569 2.674153 3.481624 3.253491 13 H 3.373058 2.132321 1.072666 2.599185 3.376101 14 H 2.673581 2.121878 1.073771 2.463561 3.242137 15 H 3.464616 3.242137 2.463561 1.073771 2.121878 16 H 4.112609 3.376101 2.599185 1.072666 2.132321 6 7 8 9 10 6 C 0.000000 7 H 2.570917 0.000000 8 H 3.255319 2.443148 0.000000 9 H 2.109063 3.609522 2.819954 0.000000 10 H 1.073963 2.990020 3.962549 3.058238 0.000000 11 H 1.072733 2.503471 3.609522 2.443148 1.817632 12 H 2.462258 1.817632 3.058238 3.962549 2.251446 13 H 4.112609 4.257008 2.445534 3.624929 4.433609 14 H 3.464616 3.733206 3.058434 3.953913 3.355276 15 H 2.673581 4.417183 3.953913 3.058434 2.498880 16 H 3.373058 4.947534 3.624929 2.445534 3.733735 11 12 13 14 15 11 H 0.000000 12 H 2.990020 0.000000 13 H 4.947534 3.733735 0.000000 14 H 4.417183 2.498880 1.816373 0.000000 15 H 3.733206 3.355276 2.992105 2.226778 0.000000 16 H 4.257008 4.433609 2.538863 2.992105 1.816373 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 -0.189184 1.200634 1.090258 2 6 0 0.439018 -0.001658 1.349279 3 6 0 -0.189184 -1.199087 1.103870 4 6 0 -0.189184 -1.199087 -1.103870 5 6 0 0.439018 -0.001658 -1.349279 6 6 0 -0.189184 1.200634 -1.090258 7 1 0 0.325524 2.127865 1.251736 8 1 0 1.514731 -0.000449 1.409977 9 1 0 1.514731 -0.000449 -1.409977 10 1 0 -1.261397 1.250602 -1.125723 11 1 0 0.325524 2.127865 -1.251736 12 1 0 -1.261397 1.250602 1.125723 13 1 0 0.319023 -2.129102 1.269431 14 1 0 -1.261786 -1.248248 1.113389 15 1 0 -1.261786 -1.248248 -1.113389 16 1 0 0.319023 -2.129102 -1.269431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342656 3.7510658 2.3997885 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 229.0352912402 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.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) = -231.600116951 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 0.009644822 0.002959672 0.004406651 2 6 -0.008379665 0.001000333 -0.002037881 3 6 0.004791869 -0.000697203 0.000067354 4 6 0.000203959 -0.003986211 -0.002742473 5 6 0.001054507 0.007763558 0.003739998 6 6 -0.005670485 -0.008019656 -0.004973080 7 1 -0.001351815 -0.000659420 -0.000448672 8 1 -0.004042003 -0.001038053 -0.001393444 9 1 0.001928925 0.003242421 0.002263401 10 1 0.002075601 0.000848232 0.001556385 11 1 0.000870862 0.000933986 0.000912587 12 1 -0.001774967 -0.001912186 -0.000801864 13 1 -0.000188696 -0.000333625 -0.000289706 14 1 -0.001805392 -0.001546055 -0.001404588 15 1 0.002190315 0.001318411 0.001042549 16 1 0.000452164 0.000125798 0.000102783 ------------------------------------------------------------------- Cartesian Forces: Max 0.009644822 RMS 0.003273313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004509711 RMS 0.001549609 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 --- -0.23197 0.00590 0.01500 0.01632 0.01994 Eigenvalues --- 0.02365 0.03969 0.05145 0.05176 0.06021 Eigenvalues --- 0.06263 0.06388 0.06509 0.06744 0.06828 Eigenvalues --- 0.07975 0.08119 0.08174 0.08205 0.08645 Eigenvalues --- 0.09329 0.09490 0.14953 0.14969 0.15193 Eigenvalues --- 0.15914 0.18812 0.31455 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34467 0.34598 0.38468 0.38960 0.40583 Eigenvalues --- 0.41603 0.511471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57853 -0.56767 -0.16951 -0.16951 0.16777 R1 D17 D35 D20 D36 1 0.16777 -0.14647 0.14647 -0.14103 0.14103 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05408 0.16777 0.00419 -0.23197 2 R2 -0.57815 -0.56767 0.00000 0.00590 3 R3 0.00429 -0.00504 0.00000 0.01500 4 R4 0.00319 -0.00472 -0.00790 0.01632 5 R5 -0.05332 -0.16951 0.00000 0.01994 6 R6 0.00014 0.02192 -0.00342 0.02365 7 R7 0.58315 0.57853 0.00000 0.03969 8 R8 -0.00389 -0.00600 0.00000 0.05145 9 R9 -0.00282 -0.00218 0.00009 0.05176 10 R10 -0.05332 -0.16951 0.00000 0.06021 11 R11 -0.00282 -0.00218 0.00000 0.06263 12 R12 -0.00389 -0.00600 0.00025 0.06388 13 R13 0.05408 0.16777 0.00056 0.06509 14 R14 0.00014 0.02192 0.00000 0.06744 15 R15 0.00319 -0.00472 0.00085 0.06828 16 R16 0.00429 -0.00504 0.00000 0.07975 17 A1 0.10788 0.11042 -0.00036 0.08119 18 A2 -0.03650 -0.02861 0.00000 0.08174 19 A3 -0.01123 -0.02141 0.00044 0.08205 20 A4 0.04145 0.00691 0.00000 0.08645 21 A5 0.00312 0.01737 0.00115 0.09329 22 A6 -0.01830 -0.00838 0.00099 0.09490 23 A7 0.00032 -0.04545 0.00000 0.14953 24 A8 -0.00783 0.02805 0.00024 0.14969 25 A9 0.00808 0.01351 0.00000 0.15193 26 A10 -0.11131 -0.08935 -0.00279 0.15914 27 A11 0.03557 0.02595 0.00000 0.18812 28 A12 0.00811 0.01764 0.00437 0.31455 29 A13 -0.03965 -0.03310 -0.00007 0.34425 30 A14 0.00104 -0.00057 0.00000 0.34437 31 A15 0.01674 0.00600 0.00000 0.34437 32 A16 -0.11131 -0.08935 -0.00010 0.34438 33 A17 0.00104 -0.00057 0.00000 0.34441 34 A18 -0.03965 -0.03310 0.00000 0.34441 35 A19 0.00811 0.01764 -0.00035 0.34445 36 A20 0.03557 0.02595 0.00019 0.34467 37 A21 0.01674 0.00600 0.00000 0.34598 38 A22 0.00032 -0.04545 0.00000 0.38468 39 A23 0.00808 0.01351 0.00535 0.38960 40 A24 -0.00783 0.02805 0.00000 0.40583 41 A25 0.10788 0.11042 0.00247 0.41603 42 A26 0.00312 0.01737 -0.00736 0.51147 43 A27 0.04145 0.00691 0.000001000.00000 44 A28 -0.01123 -0.02141 0.000001000.00000 45 A29 -0.03650 -0.02861 0.000001000.00000 46 A30 -0.01830 -0.00838 0.000001000.00000 47 D1 -0.06161 -0.05146 0.000001000.00000 48 D2 -0.05826 -0.05980 0.000001000.00000 49 D3 -0.17075 -0.12315 0.000001000.00000 50 D4 -0.16739 -0.13149 0.000001000.00000 51 D5 0.00303 0.02869 0.000001000.00000 52 D6 0.00639 0.02035 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00534 -0.00134 0.000001000.00000 55 D9 -0.00805 -0.00586 0.000001000.00000 56 D10 0.00805 0.00586 0.000001000.00000 57 D11 0.01339 0.00452 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00534 0.00134 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01339 -0.00452 0.000001000.00000 62 D16 -0.05513 -0.05519 0.000001000.00000 63 D17 -0.16572 -0.14647 0.000001000.00000 64 D18 0.00776 -0.00580 0.000001000.00000 65 D19 -0.05524 -0.04975 0.000001000.00000 66 D20 -0.16583 -0.14103 0.000001000.00000 67 D21 0.00764 -0.00037 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00443 -0.00752 0.000001000.00000 70 D24 -0.00934 -0.01067 0.000001000.00000 71 D25 0.00934 0.01067 0.000001000.00000 72 D26 0.01377 0.00314 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00443 0.00752 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01377 -0.00314 0.000001000.00000 77 D31 0.05513 0.05519 0.000001000.00000 78 D32 0.05524 0.04975 0.000001000.00000 79 D33 -0.00776 0.00580 0.000001000.00000 80 D34 -0.00764 0.00037 0.000001000.00000 81 D35 0.16572 0.14647 0.000001000.00000 82 D36 0.16583 0.14103 0.000001000.00000 83 D37 0.06161 0.05146 0.000001000.00000 84 D38 -0.00303 -0.02869 0.000001000.00000 85 D39 0.17075 0.12315 0.000001000.00000 86 D40 0.05826 0.05980 0.000001000.00000 87 D41 -0.00639 -0.02035 0.000001000.00000 88 D42 0.16739 0.13149 0.000001000.00000 RFO step: Lambda0=7.562530130D-05 Lambda=-3.85797086D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03785815 RMS(Int)= 0.00139524 Iteration 2 RMS(Cart)= 0.00186360 RMS(Int)= 0.00052428 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00052428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052428 ClnCor: largest displacement from symmetrization is 2.17D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60976 0.00138 0.00000 0.00506 0.00507 2.61483 R2 4.12058 -0.00024 0.00000 -0.11238 -0.11234 4.00823 R3 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 R4 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R5 2.59705 -0.00107 0.00000 0.01134 0.01133 2.60838 R6 2.03604 -0.00134 0.00000 -0.00012 -0.00012 2.03591 R7 4.17203 0.00451 0.00000 -0.14954 -0.14958 4.02245 R8 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R9 2.02913 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R10 2.59705 -0.00107 0.00000 0.01134 0.01133 2.60838 R11 2.02913 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R12 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R13 2.60976 0.00138 0.00000 0.00506 0.00507 2.61483 R14 2.03604 -0.00134 0.00000 -0.00012 -0.00012 2.03591 R15 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R16 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 A1 1.75947 0.00168 0.00000 0.04018 0.03961 1.79908 A2 2.10135 -0.00059 0.00000 -0.00818 -0.00980 2.09155 A3 2.08111 -0.00036 0.00000 -0.00918 -0.00995 2.07116 A4 1.72190 0.00187 0.00000 0.03111 0.03129 1.75319 A5 1.60382 -0.00079 0.00000 0.00353 0.00387 1.60769 A6 2.01955 -0.00026 0.00000 -0.01521 -0.01599 2.00356 A7 2.11427 0.00228 0.00000 -0.00534 -0.00567 2.10860 A8 2.05302 -0.00118 0.00000 -0.00074 -0.00071 2.05231 A9 2.05716 -0.00137 0.00000 -0.00038 -0.00033 2.05684 A10 1.75033 0.00094 0.00000 0.04716 0.04653 1.79686 A11 2.10749 -0.00037 0.00000 -0.00727 -0.00905 2.09844 A12 2.08854 -0.00048 0.00000 -0.01316 -0.01388 2.07466 A13 1.72576 0.00177 0.00000 0.02849 0.02866 1.75442 A14 1.57966 -0.00070 0.00000 -0.00197 -0.00148 1.57818 A15 2.01773 0.00004 0.00000 -0.00956 -0.01026 2.00746 A16 1.75033 0.00094 0.00000 0.04716 0.04653 1.79686 A17 1.57966 -0.00070 0.00000 -0.00197 -0.00148 1.57818 A18 1.72576 0.00177 0.00000 0.02849 0.02866 1.75442 A19 2.08854 -0.00048 0.00000 -0.01316 -0.01388 2.07466 A20 2.10749 -0.00037 0.00000 -0.00727 -0.00905 2.09844 A21 2.01773 0.00004 0.00000 -0.00956 -0.01026 2.00746 A22 2.11427 0.00228 0.00000 -0.00534 -0.00567 2.10860 A23 2.05716 -0.00137 0.00000 -0.00038 -0.00033 2.05684 A24 2.05302 -0.00118 0.00000 -0.00074 -0.00071 2.05231 A25 1.75947 0.00168 0.00000 0.04018 0.03961 1.79908 A26 1.60382 -0.00079 0.00000 0.00353 0.00387 1.60769 A27 1.72190 0.00187 0.00000 0.03111 0.03129 1.75319 A28 2.08111 -0.00036 0.00000 -0.00918 -0.00995 2.07116 A29 2.10135 -0.00059 0.00000 -0.00818 -0.00980 2.09155 A30 2.01955 -0.00026 0.00000 -0.01521 -0.01599 2.00356 D1 -1.23686 0.00329 0.00000 0.08458 0.08471 -1.15216 D2 1.53558 0.00218 0.00000 0.06503 0.06503 1.60061 D3 -3.10156 0.00010 0.00000 0.02279 0.02325 -3.07831 D4 -0.32912 -0.00101 0.00000 0.00323 0.00358 -0.32555 D5 0.47986 0.00326 0.00000 0.11008 0.10981 0.58967 D6 -3.03088 0.00216 0.00000 0.09052 0.09013 -2.94075 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09885 -0.00030 0.00000 -0.00258 -0.00280 2.09605 D9 -2.15335 -0.00050 0.00000 -0.01391 -0.01455 -2.16790 D10 2.15335 0.00050 0.00000 0.01391 0.01455 2.16790 D11 -2.03098 0.00020 0.00000 0.01133 0.01175 -2.01923 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09885 0.00030 0.00000 0.00258 0.00280 -2.09605 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.03098 -0.00020 0.00000 -0.01133 -0.01175 2.01923 D16 1.23200 -0.00367 0.00000 -0.08076 -0.08099 1.15100 D17 3.09755 -0.00100 0.00000 -0.01674 -0.01722 3.08032 D18 -0.45278 -0.00328 0.00000 -0.10320 -0.10289 -0.55567 D19 -1.53960 -0.00260 0.00000 -0.06108 -0.06118 -1.60078 D20 0.32595 0.00007 0.00000 0.00294 0.00259 0.32854 D21 3.05880 -0.00221 0.00000 -0.08351 -0.08308 2.97573 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09975 0.00054 0.00000 0.00839 0.00867 -2.09108 D24 2.15833 0.00047 0.00000 0.01600 0.01679 2.17511 D25 -2.15833 -0.00047 0.00000 -0.01600 -0.01679 -2.17511 D26 2.02511 0.00007 0.00000 -0.00761 -0.00812 2.01699 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09975 -0.00054 0.00000 -0.00839 -0.00867 2.09108 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.02511 -0.00007 0.00000 0.00761 0.00812 -2.01699 D31 -1.23200 0.00367 0.00000 0.08076 0.08099 -1.15100 D32 1.53960 0.00260 0.00000 0.06108 0.06118 1.60078 D33 0.45278 0.00328 0.00000 0.10320 0.10289 0.55567 D34 -3.05880 0.00221 0.00000 0.08351 0.08308 -2.97573 D35 -3.09755 0.00100 0.00000 0.01674 0.01722 -3.08032 D36 -0.32595 -0.00007 0.00000 -0.00294 -0.00259 -0.32854 D37 1.23686 -0.00329 0.00000 -0.08458 -0.08471 1.15216 D38 -0.47986 -0.00326 0.00000 -0.11008 -0.10981 -0.58967 D39 3.10156 -0.00010 0.00000 -0.02279 -0.02325 3.07831 D40 -1.53558 -0.00218 0.00000 -0.06503 -0.06503 -1.60061 D41 3.03088 -0.00216 0.00000 -0.09052 -0.09013 2.94075 D42 0.32912 0.00101 0.00000 -0.00323 -0.00358 0.32555 Item Value Threshold Converged? Maximum Force 0.004510 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.171521 0.001800 NO RMS Displacement 0.037736 0.001200 NO Predicted change in Energy=-2.205441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863551 -2.161651 1.539109 2 6 0 -0.585200 -2.000551 0.193292 3 6 0 -0.682252 -0.760610 -0.405325 4 6 0 0.866472 0.349649 0.543178 5 6 0 1.413735 -0.567542 1.417523 6 6 0 0.679702 -1.055314 2.484262 7 1 0 -0.726931 -3.120858 2.001782 8 1 0 0.040504 -2.739709 -0.278769 9 1 0 2.244094 -1.159986 1.070801 10 1 0 -0.026611 -0.404177 2.964256 11 1 0 1.099711 -1.811364 3.120494 12 1 0 -1.627509 -1.551838 1.983799 13 1 0 -0.410203 -0.635316 -1.436018 14 1 0 -1.414307 -0.065506 -0.041454 15 1 0 0.145952 1.053022 0.914114 16 1 0 1.423717 0.679395 -0.312849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383711 0.000000 3 C 2.403458 1.380296 0.000000 4 C 3.208034 2.784459 2.128586 0.000000 5 C 2.782444 2.747362 2.784459 1.380296 0.000000 6 C 2.121066 2.782444 3.208034 2.403458 1.383711 7 H 1.073690 2.132091 3.371489 4.087894 3.382785 8 H 2.110959 1.077359 2.110740 3.301811 3.079201 9 H 3.298500 3.079201 3.301811 2.110740 1.077359 10 H 2.412514 3.246332 3.451230 2.688395 2.119827 11 H 2.545167 3.382785 4.087894 3.371489 2.132091 12 H 1.073896 2.119827 2.688395 3.451230 3.246332 13 H 3.374404 2.132872 1.073330 2.552895 3.387335 14 H 2.682412 2.118236 1.073069 2.390837 3.221564 15 H 3.426928 3.221564 2.390837 1.073069 2.118236 16 H 4.090585 3.387335 2.552895 1.073330 2.132872 6 7 8 9 10 6 C 0.000000 7 H 2.545167 0.000000 8 H 3.298500 2.436216 0.000000 9 H 2.110959 3.679503 3.028643 0.000000 10 H 1.073896 2.966001 3.997052 3.051642 0.000000 11 H 1.073690 2.510560 3.679503 2.436216 1.809195 12 H 2.412514 1.809195 3.051642 3.997052 2.200295 13 H 4.090585 4.254023 2.443528 3.688457 4.423005 14 H 3.426928 3.739315 3.053548 3.977298 3.327866 15 H 2.682412 4.400707 3.977298 3.053548 2.521168 16 H 3.374404 4.942138 3.688457 2.443528 3.743928 11 12 13 14 15 11 H 0.000000 12 H 2.966001 0.000000 13 H 4.942138 3.743928 0.000000 14 H 4.400707 2.521168 1.810447 0.000000 15 H 3.739315 3.327866 2.946678 2.144440 0.000000 16 H 4.254023 4.423005 2.520562 2.946678 1.810447 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 -0.705363 0.990166 1.060533 2 6 0 0.379832 0.190825 1.373681 3 6 0 0.379832 -1.154350 1.064293 4 6 0 0.379832 -1.154350 -1.064293 5 6 0 0.379832 0.190825 -1.373681 6 6 0 -0.705363 0.990166 -1.060533 7 1 0 -0.665509 2.045294 1.255280 8 1 0 1.331994 0.674882 1.514322 9 1 0 1.331994 0.674882 -1.514322 10 1 0 -1.689293 0.561722 -1.100148 11 1 0 -0.665509 2.045294 -1.255280 12 1 0 -1.689293 0.561722 1.100148 13 1 0 1.248217 -1.753960 1.260281 14 1 0 -0.551219 -1.687788 1.072220 15 1 0 -0.551219 -1.687788 -1.072220 16 1 0 1.248217 -1.753960 -1.260281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469396 3.8168347 2.4159285 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 229.6657147071 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972709 0.000000 0.000000 -0.232027 Ang= -26.83 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) = -231.602334291 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 0.002739864 -0.000322938 0.000675553 2 6 -0.003065805 0.001528679 -0.000665051 3 6 0.000456882 -0.003168387 -0.000905623 4 6 0.002965213 -0.001370200 0.000630584 5 6 -0.000548909 0.003333007 0.000876401 6 6 -0.000353916 -0.002540825 -0.001219207 7 1 -0.000502510 -0.000375921 -0.000327709 8 1 -0.001824735 0.000235617 -0.000438934 9 1 0.000212995 0.001696436 0.000809057 10 1 0.000434146 0.000454248 0.000700958 11 1 0.000527347 0.000362369 0.000303018 12 1 -0.000824805 -0.000448276 -0.000070076 13 1 -0.000134138 -0.000407815 -0.000316024 14 1 -0.002128488 -0.000828794 -0.001188115 15 1 0.001524525 0.001789999 0.001049142 16 1 0.000522334 0.000062801 0.000086026 ------------------------------------------------------------------- Cartesian Forces: Max 0.003333007 RMS 0.001341513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005694077 RMS 0.000971264 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 --- -0.23130 0.00588 0.01416 0.01662 0.02001 Eigenvalues --- 0.02377 0.04093 0.04940 0.05234 0.06210 Eigenvalues --- 0.06247 0.06401 0.06476 0.06573 0.06910 Eigenvalues --- 0.07881 0.08178 0.08230 0.08265 0.08661 Eigenvalues --- 0.09648 0.09853 0.14859 0.14859 0.15837 Eigenvalues --- 0.16049 0.19133 0.31231 0.34426 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34446 Eigenvalues --- 0.34467 0.34598 0.38454 0.38805 0.40624 Eigenvalues --- 0.41529 0.508621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58115 -0.56911 0.16814 0.16814 -0.16763 R1 D17 D35 D20 D36 1 -0.16763 0.14552 -0.14552 0.13927 -0.13927 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05343 -0.16763 -0.00328 -0.23130 2 R2 -0.58139 0.58115 0.00000 0.00588 3 R3 0.00414 0.00494 0.00000 0.01416 4 R4 0.00305 0.00475 -0.00182 0.01662 5 R5 -0.05328 0.16814 0.00000 0.02001 6 R6 0.00003 -0.02210 0.00062 0.02377 7 R7 0.58282 -0.56911 0.00000 0.04093 8 R8 -0.00405 0.00595 -0.00072 0.04940 9 R9 -0.00297 0.00229 0.00000 0.05234 10 R10 -0.05328 0.16814 0.00144 0.06210 11 R11 -0.00297 0.00229 0.00000 0.06247 12 R12 -0.00405 0.00595 0.00000 0.06401 13 R13 0.05343 -0.16763 -0.00111 0.06476 14 R14 0.00003 -0.02210 0.00000 0.06573 15 R15 0.00305 0.00475 0.00229 0.06910 16 R16 0.00414 0.00494 0.00000 0.07881 17 A1 0.10926 -0.11321 -0.00048 0.08178 18 A2 -0.04328 0.03495 0.00104 0.08230 19 A3 -0.01497 0.02542 0.00000 0.08265 20 A4 0.04226 -0.01033 0.00000 0.08661 21 A5 0.00175 -0.01710 0.00168 0.09648 22 A6 -0.02104 0.01244 0.00047 0.09853 23 A7 0.00001 0.04435 0.00000 0.14859 24 A8 -0.00711 -0.02759 -0.00007 0.14859 25 A9 0.00723 -0.01228 0.00000 0.15837 26 A10 -0.11006 0.08307 -0.00107 0.16049 27 A11 0.04262 -0.02974 0.00000 0.19133 28 A12 0.01204 -0.01980 0.00286 0.31231 29 A13 -0.04125 0.03364 0.00071 0.34426 30 A14 -0.00089 0.00182 0.00000 0.34437 31 A15 0.01942 -0.00818 0.00000 0.34437 32 A16 -0.11006 0.08307 0.00027 0.34439 33 A17 -0.00089 0.00182 0.00000 0.34441 34 A18 -0.04125 0.03364 0.00000 0.34441 35 A19 0.01204 -0.01980 0.00051 0.34446 36 A20 0.04262 -0.02974 0.00028 0.34467 37 A21 0.01942 -0.00818 0.00000 0.34598 38 A22 0.00001 0.04435 0.00000 0.38454 39 A23 0.00723 -0.01228 0.00307 0.38805 40 A24 -0.00711 -0.02759 0.00000 0.40624 41 A25 0.10926 -0.11321 0.00160 0.41529 42 A26 0.00175 -0.01710 -0.00574 0.50862 43 A27 0.04226 -0.01033 0.000001000.00000 44 A28 -0.01497 0.02542 0.000001000.00000 45 A29 -0.04328 0.03495 0.000001000.00000 46 A30 -0.02104 0.01244 0.000001000.00000 47 D1 -0.05771 0.04336 0.000001000.00000 48 D2 -0.05577 0.05283 0.000001000.00000 49 D3 -0.16649 0.11911 0.000001000.00000 50 D4 -0.16456 0.12859 0.000001000.00000 51 D5 0.00444 -0.03589 0.000001000.00000 52 D6 0.00637 -0.02642 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00429 0.00146 0.000001000.00000 55 D9 -0.01141 0.00906 0.000001000.00000 56 D10 0.01141 -0.00906 0.000001000.00000 57 D11 0.01569 -0.00761 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00429 -0.00146 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01569 0.00761 0.000001000.00000 62 D16 -0.05606 0.05851 0.000001000.00000 63 D17 -0.16570 0.14552 0.000001000.00000 64 D18 0.00599 0.01361 0.000001000.00000 65 D19 -0.05491 0.05227 0.000001000.00000 66 D20 -0.16455 0.13927 0.000001000.00000 67 D21 0.00715 0.00737 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00321 0.00836 0.000001000.00000 70 D24 -0.01244 0.01307 0.000001000.00000 71 D25 0.01244 -0.01307 0.000001000.00000 72 D26 0.01565 -0.00471 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00321 -0.00836 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01565 0.00471 0.000001000.00000 77 D31 0.05606 -0.05851 0.000001000.00000 78 D32 0.05491 -0.05227 0.000001000.00000 79 D33 -0.00599 -0.01361 0.000001000.00000 80 D34 -0.00715 -0.00737 0.000001000.00000 81 D35 0.16570 -0.14552 0.000001000.00000 82 D36 0.16455 -0.13927 0.000001000.00000 83 D37 0.05771 -0.04336 0.000001000.00000 84 D38 -0.00444 0.03589 0.000001000.00000 85 D39 0.16649 -0.11911 0.000001000.00000 86 D40 0.05577 -0.05283 0.000001000.00000 87 D41 -0.00637 0.02642 0.000001000.00000 88 D42 0.16456 -0.12859 0.000001000.00000 RFO step: Lambda0=4.652815557D-05 Lambda=-5.25111146D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01038700 RMS(Int)= 0.00014778 Iteration 2 RMS(Cart)= 0.00012264 RMS(Int)= 0.00009921 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009921 ClnCor: largest displacement from symmetrization is 2.11D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61483 0.00047 0.00000 -0.00082 -0.00082 2.61401 R2 4.00823 0.00157 0.00000 0.00036 0.00038 4.00861 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 2.60838 -0.00151 0.00000 0.00413 0.00413 2.61251 R6 2.03591 -0.00103 0.00000 -0.00068 -0.00068 2.03523 R7 4.02245 0.00569 0.00000 -0.02006 -0.02007 4.00237 R8 2.02830 0.00022 0.00000 0.00104 0.00104 2.02934 R9 2.02781 0.00051 0.00000 0.00186 0.00186 2.02966 R10 2.60838 -0.00151 0.00000 0.00413 0.00413 2.61251 R11 2.02781 0.00051 0.00000 0.00186 0.00186 2.02966 R12 2.02830 0.00022 0.00000 0.00104 0.00104 2.02934 R13 2.61483 0.00047 0.00000 -0.00082 -0.00082 2.61401 R14 2.03591 -0.00103 0.00000 -0.00068 -0.00068 2.03523 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 1.79908 0.00038 0.00000 0.00540 0.00537 1.80446 A2 2.09155 -0.00038 0.00000 -0.00392 -0.00396 2.08759 A3 2.07116 -0.00006 0.00000 -0.00090 -0.00096 2.07019 A4 1.75319 0.00070 0.00000 0.00485 0.00488 1.75807 A5 1.60769 -0.00008 0.00000 0.00746 0.00746 1.61515 A6 2.00356 -0.00007 0.00000 -0.00410 -0.00416 1.99940 A7 2.10860 0.00182 0.00000 0.00110 0.00107 2.10967 A8 2.05231 -0.00078 0.00000 -0.00014 -0.00013 2.05218 A9 2.05684 -0.00110 0.00000 -0.00196 -0.00195 2.05489 A10 1.79686 -0.00026 0.00000 0.00899 0.00896 1.80582 A11 2.09844 -0.00031 0.00000 -0.00774 -0.00796 2.09048 A12 2.07466 -0.00033 0.00000 -0.00588 -0.00625 2.06841 A13 1.75442 0.00101 0.00000 0.01051 0.01060 1.76502 A14 1.57818 0.00088 0.00000 0.02402 0.02405 1.60223 A15 2.00746 -0.00011 0.00000 -0.00681 -0.00722 2.00025 A16 1.79686 -0.00026 0.00000 0.00899 0.00896 1.80582 A17 1.57818 0.00088 0.00000 0.02402 0.02405 1.60223 A18 1.75442 0.00101 0.00000 0.01051 0.01060 1.76502 A19 2.07466 -0.00033 0.00000 -0.00588 -0.00625 2.06841 A20 2.09844 -0.00031 0.00000 -0.00774 -0.00796 2.09048 A21 2.00746 -0.00011 0.00000 -0.00681 -0.00722 2.00025 A22 2.10860 0.00182 0.00000 0.00110 0.00107 2.10967 A23 2.05684 -0.00110 0.00000 -0.00196 -0.00195 2.05489 A24 2.05231 -0.00078 0.00000 -0.00014 -0.00013 2.05218 A25 1.79908 0.00038 0.00000 0.00540 0.00537 1.80446 A26 1.60769 -0.00008 0.00000 0.00746 0.00746 1.61515 A27 1.75319 0.00070 0.00000 0.00485 0.00488 1.75807 A28 2.07116 -0.00006 0.00000 -0.00090 -0.00096 2.07019 A29 2.09155 -0.00038 0.00000 -0.00392 -0.00396 2.08759 A30 2.00356 -0.00007 0.00000 -0.00410 -0.00416 1.99940 D1 -1.15216 0.00091 0.00000 0.01612 0.01613 -1.13603 D2 1.60061 0.00049 0.00000 0.01284 0.01284 1.61345 D3 -3.07831 -0.00005 0.00000 0.00813 0.00816 -3.07015 D4 -0.32555 -0.00047 0.00000 0.00485 0.00487 -0.32068 D5 0.58967 0.00102 0.00000 0.02788 0.02787 0.61754 D6 -2.94075 0.00060 0.00000 0.02460 0.02458 -2.91617 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09605 -0.00002 0.00000 0.00218 0.00218 2.09823 D9 -2.16790 -0.00002 0.00000 0.00026 0.00026 -2.16764 D10 2.16790 0.00002 0.00000 -0.00026 -0.00026 2.16764 D11 -2.01923 0.00000 0.00000 0.00192 0.00192 -2.01731 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09605 0.00002 0.00000 -0.00218 -0.00218 -2.09823 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01923 0.00000 0.00000 -0.00192 -0.00192 2.01731 D16 1.15100 -0.00123 0.00000 -0.01424 -0.01427 1.13673 D17 3.08032 -0.00031 0.00000 0.00164 0.00153 3.08186 D18 -0.55567 -0.00203 0.00000 -0.04613 -0.04603 -0.60170 D19 -1.60078 -0.00089 0.00000 -0.01136 -0.01137 -1.61216 D20 0.32854 0.00004 0.00000 0.00453 0.00443 0.33297 D21 2.97573 -0.00168 0.00000 -0.04324 -0.04313 2.93260 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09108 0.00014 0.00000 -0.00164 -0.00169 -2.09277 D24 2.17511 -0.00003 0.00000 -0.00074 -0.00081 2.17430 D25 -2.17511 0.00003 0.00000 0.00074 0.00081 -2.17430 D26 2.01699 0.00017 0.00000 -0.00090 -0.00088 2.01611 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09108 -0.00014 0.00000 0.00164 0.00169 2.09277 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01699 -0.00017 0.00000 0.00090 0.00088 -2.01611 D31 -1.15100 0.00123 0.00000 0.01424 0.01427 -1.13673 D32 1.60078 0.00089 0.00000 0.01136 0.01137 1.61216 D33 0.55567 0.00203 0.00000 0.04613 0.04603 0.60170 D34 -2.97573 0.00168 0.00000 0.04324 0.04313 -2.93260 D35 -3.08032 0.00031 0.00000 -0.00164 -0.00153 -3.08186 D36 -0.32854 -0.00004 0.00000 -0.00453 -0.00443 -0.33297 D37 1.15216 -0.00091 0.00000 -0.01612 -0.01613 1.13603 D38 -0.58967 -0.00102 0.00000 -0.02788 -0.02787 -0.61754 D39 3.07831 0.00005 0.00000 -0.00813 -0.00816 3.07015 D40 -1.60061 -0.00049 0.00000 -0.01284 -0.01284 -1.61345 D41 2.94075 -0.00060 0.00000 -0.02460 -0.02458 2.91617 D42 0.32555 0.00047 0.00000 -0.00485 -0.00487 0.32068 Item Value Threshold Converged? Maximum Force 0.005694 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.038717 0.001800 NO RMS Displacement 0.010409 0.001200 NO Predicted change in Energy=-2.418659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863101 -2.162744 1.539430 2 6 0 -0.593659 -2.001722 0.192237 3 6 0 -0.677844 -0.757428 -0.404329 4 6 0 0.863152 0.347291 0.539441 5 6 0 1.415805 -0.561166 1.422917 6 6 0 0.680298 -1.056303 2.484671 7 1 0 -0.727733 -3.125349 1.996384 8 1 0 0.020016 -2.746416 -0.286048 9 1 0 2.255109 -1.144109 1.082816 10 1 0 -0.020671 -0.404705 2.973433 11 1 0 1.106668 -1.810293 3.119848 12 1 0 -1.633408 -1.560853 1.985726 13 1 0 -0.411705 -0.642658 -1.438360 14 1 0 -1.428309 -0.072057 -0.056975 15 1 0 0.161811 1.067878 0.916881 16 1 0 1.430897 0.678278 -0.309874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383277 0.000000 3 C 2.405708 1.382479 0.000000 4 C 3.206275 2.785806 2.117965 0.000000 5 C 2.787837 2.761833 2.785806 1.382479 0.000000 6 C 2.121266 2.787837 3.206275 2.405708 1.383277 7 H 1.074124 2.129662 3.372383 4.088133 3.390967 8 H 2.110199 1.076997 2.111179 3.311093 3.105497 9 H 3.312000 3.105497 3.311093 2.111179 1.076997 10 H 2.420073 3.257887 3.459127 2.696471 2.119444 11 H 2.549888 3.390967 4.088133 3.372383 2.129662 12 H 1.074628 2.119444 2.696471 3.459127 3.257887 13 H 3.373670 2.130496 1.073882 2.552834 3.396077 14 H 2.690527 2.117158 1.074051 2.404654 3.243192 15 H 3.446002 3.243192 2.404654 1.074051 2.117158 16 H 4.093134 3.396077 2.552834 1.073882 2.130496 6 7 8 9 10 6 C 0.000000 7 H 2.549888 0.000000 8 H 3.312000 2.431505 0.000000 9 H 2.110199 3.695574 3.071941 0.000000 10 H 1.074628 2.975982 4.013663 3.049644 0.000000 11 H 1.074124 2.521224 3.695574 2.431505 1.807764 12 H 2.420073 1.807764 3.049644 4.013663 2.216566 13 H 4.093134 4.249835 2.437213 3.704009 4.435476 14 H 3.446002 3.745622 3.049970 4.001998 3.357896 15 H 2.690527 4.420381 4.001998 3.049970 2.535982 16 H 3.373670 4.944299 3.704009 2.437213 3.749667 11 12 13 14 15 11 H 0.000000 12 H 2.975982 0.000000 13 H 4.944299 3.749667 0.000000 14 H 4.420381 2.535982 1.807566 0.000000 15 H 3.745622 3.357896 2.966820 2.185481 0.000000 16 H 4.249835 4.435476 2.532496 2.966820 1.807566 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 -0.180863 1.202827 1.060633 2 6 0 0.421119 -0.000705 1.380917 3 6 0 -0.180863 -1.202880 1.058982 4 6 0 -0.180863 -1.202880 -1.058982 5 6 0 0.421119 -0.000705 -1.380917 6 6 0 -0.180863 1.202827 -1.060633 7 1 0 0.334480 2.123790 1.260612 8 1 0 1.486896 0.000507 1.535970 9 1 0 1.486896 0.000507 -1.535970 10 1 0 -1.252261 1.271111 -1.108283 11 1 0 0.334480 2.123790 -1.260612 12 1 0 -1.252261 1.271111 1.108283 13 1 0 0.327122 -2.126035 1.266248 14 1 0 -1.252595 -1.264823 1.092741 15 1 0 -1.252595 -1.264823 -1.092741 16 1 0 0.327122 -2.126035 -1.266248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458397 3.8057435 2.4078805 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 229.4520346912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972704 0.000000 0.000000 0.232049 Ang= 26.84 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) = -231.602614725 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 -0.000108551 -0.001713848 -0.001086389 2 6 -0.001204915 0.001008796 0.001122310 3 6 -0.000624898 -0.001725780 -0.001355157 4 6 0.002225314 0.000317497 0.000390432 5 6 -0.001422623 0.000852725 0.000988977 6 6 0.002011644 -0.000193910 0.000212107 7 1 -0.000160370 -0.000086536 -0.000150164 8 1 -0.000909761 0.000272424 -0.000143911 9 1 -0.000060003 0.000881604 0.000376516 10 1 -0.000503129 -0.000397238 -0.000321828 11 1 0.000172474 0.000152076 0.000053684 12 1 0.000539750 0.000350387 0.000316874 13 1 0.000286366 -0.000088200 -0.000068609 14 1 -0.000401198 0.000130627 -0.000217245 15 1 0.000065293 0.000465048 0.000068453 16 1 0.000094607 -0.000225670 -0.000186051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225314 RMS 0.000787300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002204117 RMS 0.000536030 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 --- -0.23072 0.00587 0.01400 0.01434 0.02002 Eigenvalues --- 0.02406 0.04141 0.04847 0.05296 0.06146 Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07146 Eigenvalues --- 0.07875 0.08176 0.08253 0.08302 0.08634 Eigenvalues --- 0.09734 0.09948 0.14846 0.14849 0.15940 Eigenvalues --- 0.16077 0.19189 0.31012 0.34419 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34468 0.34598 0.38465 0.38612 0.40648 Eigenvalues --- 0.41523 0.504141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58559 -0.56516 -0.16799 -0.16799 0.16779 R5 D17 D35 D20 D36 1 0.16779 0.14391 -0.14391 0.13761 -0.13761 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 -0.16799 -0.00036 -0.23072 2 R2 -0.58342 0.58559 0.00000 0.00587 3 R3 0.00404 0.00488 0.00000 0.01400 4 R4 0.00296 0.00462 -0.00081 0.01434 5 R5 -0.05333 0.16779 0.00000 0.02002 6 R6 -0.00004 -0.02257 -0.00013 0.02406 7 R7 0.58165 -0.56516 0.00000 0.04141 8 R8 -0.00414 0.00604 -0.00075 0.04847 9 R9 -0.00306 0.00256 0.00000 0.05296 10 R10 -0.05333 0.16779 0.00013 0.06146 11 R11 -0.00306 0.00256 0.00000 0.06224 12 R12 -0.00414 0.00604 0.00000 0.06452 13 R13 0.05315 -0.16799 -0.00032 0.06504 14 R14 -0.00004 -0.02257 0.00000 0.06627 15 R15 0.00296 0.00462 0.00035 0.07146 16 R16 0.00404 0.00488 0.00000 0.07875 17 A1 0.11029 -0.11401 0.00014 0.08176 18 A2 -0.04445 0.03629 0.00000 0.08253 19 A3 -0.01610 0.02702 0.00058 0.08302 20 A4 0.04263 -0.01086 0.00000 0.08634 21 A5 0.00062 -0.01886 0.00007 0.09734 22 A6 -0.02180 0.01378 -0.00032 0.09948 23 A7 -0.00018 0.04593 -0.00004 0.14846 24 A8 -0.00696 -0.02836 0.00000 0.14849 25 A9 0.00695 -0.01294 0.00000 0.15940 26 A10 -0.10916 0.08166 -0.00021 0.16077 27 A11 0.04498 -0.03090 0.00000 0.19189 28 A12 0.01523 -0.02123 0.00226 0.31012 29 A13 -0.04236 0.03379 0.00044 0.34419 30 A14 -0.00193 -0.00021 0.00000 0.34437 31 A15 0.02146 -0.00931 0.00000 0.34437 32 A16 -0.10916 0.08166 -0.00014 0.34438 33 A17 -0.00193 -0.00021 0.00000 0.34441 34 A18 -0.04236 0.03379 0.00000 0.34441 35 A19 0.01523 -0.02123 -0.00001 0.34446 36 A20 0.04498 -0.03090 -0.00013 0.34468 37 A21 0.02146 -0.00931 0.00000 0.34598 38 A22 -0.00018 0.04593 0.00000 0.38465 39 A23 0.00695 -0.01294 -0.00228 0.38612 40 A24 -0.00696 -0.02836 0.00000 0.40648 41 A25 0.11029 -0.11401 0.00001 0.41523 42 A26 0.00062 -0.01886 -0.00355 0.50414 43 A27 0.04263 -0.01086 0.000001000.00000 44 A28 -0.01610 0.02702 0.000001000.00000 45 A29 -0.04445 0.03629 0.000001000.00000 46 A30 -0.02180 0.01378 0.000001000.00000 47 D1 -0.05538 0.04192 0.000001000.00000 48 D2 -0.05442 0.05152 0.000001000.00000 49 D3 -0.16448 0.11797 0.000001000.00000 50 D4 -0.16352 0.12758 0.000001000.00000 51 D5 0.00587 -0.03952 0.000001000.00000 52 D6 0.00683 -0.02992 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00431 0.00090 0.000001000.00000 55 D9 -0.01198 0.00918 0.000001000.00000 56 D10 0.01198 -0.00918 0.000001000.00000 57 D11 0.01629 -0.00828 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00431 -0.00090 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01629 0.00828 0.000001000.00000 62 D16 -0.05753 0.05873 0.000001000.00000 63 D17 -0.16612 0.14391 0.000001000.00000 64 D18 0.00421 0.01778 0.000001000.00000 65 D19 -0.05547 0.05243 0.000001000.00000 66 D20 -0.16406 0.13761 0.000001000.00000 67 D21 0.00627 0.01148 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00367 0.00800 0.000001000.00000 70 D24 -0.01247 0.01326 0.000001000.00000 71 D25 0.01247 -0.01326 0.000001000.00000 72 D26 0.01614 -0.00527 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00367 -0.00800 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01614 0.00527 0.000001000.00000 77 D31 0.05753 -0.05873 0.000001000.00000 78 D32 0.05547 -0.05243 0.000001000.00000 79 D33 -0.00421 -0.01778 0.000001000.00000 80 D34 -0.00627 -0.01148 0.000001000.00000 81 D35 0.16612 -0.14391 0.000001000.00000 82 D36 0.16406 -0.13761 0.000001000.00000 83 D37 0.05538 -0.04192 0.000001000.00000 84 D38 -0.00587 0.03952 0.000001000.00000 85 D39 0.16448 -0.11797 0.000001000.00000 86 D40 0.05442 -0.05152 0.000001000.00000 87 D41 -0.00683 0.02992 0.000001000.00000 88 D42 0.16352 -0.12758 0.000001000.00000 RFO step: Lambda0=5.667458920D-07 Lambda=-1.22969841D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00747066 RMS(Int)= 0.00003886 Iteration 2 RMS(Cart)= 0.00004339 RMS(Int)= 0.00001276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001276 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61401 -0.00047 0.00000 -0.00052 -0.00051 2.61350 R2 4.00861 0.00135 0.00000 -0.00462 -0.00462 4.00400 R3 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 R4 2.03075 -0.00006 0.00000 -0.00001 -0.00001 2.03075 R5 2.61251 -0.00025 0.00000 0.00221 0.00221 2.61471 R6 2.03523 -0.00064 0.00000 -0.00061 -0.00061 2.03462 R7 4.00237 0.00220 0.00000 -0.01200 -0.01201 3.99037 R8 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R9 2.02966 0.00029 0.00000 0.00136 0.00136 2.03102 R10 2.61251 -0.00025 0.00000 0.00221 0.00221 2.61471 R11 2.02966 0.00029 0.00000 0.00136 0.00136 2.03102 R12 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R13 2.61401 -0.00047 0.00000 -0.00052 -0.00051 2.61350 R14 2.03523 -0.00064 0.00000 -0.00061 -0.00061 2.03462 R15 2.03075 -0.00006 0.00000 -0.00001 -0.00001 2.03075 R16 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 A1 1.80446 0.00006 0.00000 0.00330 0.00327 1.80772 A2 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A3 2.07019 0.00021 0.00000 0.00108 0.00109 2.07128 A4 1.75807 0.00052 0.00000 0.00395 0.00396 1.76203 A5 1.61515 -0.00085 0.00000 -0.00897 -0.00896 1.60619 A6 1.99940 0.00006 0.00000 -0.00024 -0.00024 1.99916 A7 2.10967 0.00165 0.00000 0.00513 0.00511 2.11478 A8 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A9 2.05489 -0.00091 0.00000 -0.00353 -0.00352 2.05136 A10 1.80582 -0.00013 0.00000 0.00451 0.00447 1.81029 A11 2.09048 -0.00013 0.00000 -0.00414 -0.00415 2.08634 A12 2.06841 0.00012 0.00000 0.00108 0.00105 2.06945 A13 1.76502 0.00045 0.00000 0.00115 0.00118 1.76620 A14 1.60223 -0.00027 0.00000 0.00523 0.00523 1.60746 A15 2.00025 0.00000 0.00000 -0.00249 -0.00251 1.99774 A16 1.80582 -0.00013 0.00000 0.00451 0.00447 1.81029 A17 1.60223 -0.00027 0.00000 0.00523 0.00523 1.60746 A18 1.76502 0.00045 0.00000 0.00115 0.00118 1.76620 A19 2.06841 0.00012 0.00000 0.00108 0.00105 2.06945 A20 2.09048 -0.00013 0.00000 -0.00414 -0.00415 2.08634 A21 2.00025 0.00000 0.00000 -0.00249 -0.00251 1.99774 A22 2.10967 0.00165 0.00000 0.00513 0.00511 2.11478 A23 2.05489 -0.00091 0.00000 -0.00353 -0.00352 2.05136 A24 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A25 1.80446 0.00006 0.00000 0.00330 0.00327 1.80772 A26 1.61515 -0.00085 0.00000 -0.00897 -0.00896 1.60619 A27 1.75807 0.00052 0.00000 0.00395 0.00396 1.76203 A28 2.07019 0.00021 0.00000 0.00108 0.00109 2.07128 A29 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A30 1.99940 0.00006 0.00000 -0.00024 -0.00024 1.99916 D1 -1.13603 0.00077 0.00000 0.01110 0.01111 -1.12492 D2 1.61345 0.00057 0.00000 0.01152 0.01152 1.62496 D3 -3.07015 0.00014 0.00000 0.00398 0.00399 -3.06617 D4 -0.32068 -0.00006 0.00000 0.00439 0.00439 -0.31629 D5 0.61754 -0.00014 0.00000 0.00278 0.00277 0.62032 D6 -2.91617 -0.00034 0.00000 0.00319 0.00318 -2.91299 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09823 -0.00003 0.00000 -0.00095 -0.00095 2.09728 D9 -2.16764 -0.00009 0.00000 -0.00272 -0.00273 -2.17037 D10 2.16764 0.00009 0.00000 0.00272 0.00273 2.17037 D11 -2.01731 0.00006 0.00000 0.00177 0.00178 -2.01553 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09823 0.00003 0.00000 0.00095 0.00095 -2.09728 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01731 -0.00006 0.00000 -0.00177 -0.00178 2.01553 D16 1.13673 -0.00087 0.00000 -0.01049 -0.01050 1.12623 D17 3.08186 -0.00047 0.00000 -0.00785 -0.00787 3.07398 D18 -0.60170 -0.00051 0.00000 -0.01973 -0.01973 -0.62143 D19 -1.61216 -0.00071 0.00000 -0.01143 -0.01143 -1.62358 D20 0.33297 -0.00031 0.00000 -0.00879 -0.00880 0.32417 D21 2.93260 -0.00035 0.00000 -0.02066 -0.02065 2.91194 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09277 -0.00002 0.00000 -0.00345 -0.00346 -2.09623 D24 2.17430 -0.00001 0.00000 -0.00226 -0.00226 2.17204 D25 -2.17430 0.00001 0.00000 0.00226 0.00226 -2.17204 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 2.09277 0.00002 0.00000 0.00345 0.00346 2.09623 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 -1.13673 0.00087 0.00000 0.01049 0.01050 -1.12623 D32 1.61216 0.00071 0.00000 0.01143 0.01143 1.62358 D33 0.60170 0.00051 0.00000 0.01973 0.01973 0.62143 D34 -2.93260 0.00035 0.00000 0.02066 0.02065 -2.91194 D35 -3.08186 0.00047 0.00000 0.00785 0.00787 -3.07398 D36 -0.33297 0.00031 0.00000 0.00879 0.00880 -0.32417 D37 1.13603 -0.00077 0.00000 -0.01110 -0.01111 1.12492 D38 -0.61754 0.00014 0.00000 -0.00278 -0.00277 -0.62032 D39 3.07015 -0.00014 0.00000 -0.00398 -0.00399 3.06617 D40 -1.61345 -0.00057 0.00000 -0.01152 -0.01152 -1.62496 D41 2.91617 0.00034 0.00000 -0.00319 -0.00318 2.91299 D42 0.32068 0.00006 0.00000 -0.00439 -0.00439 0.31629 Item Value Threshold Converged? Maximum Force 0.002204 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.030090 0.001800 NO RMS Displacement 0.007476 0.001200 NO Predicted change in Energy=-6.156788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861169 -2.164786 1.541407 2 6 0 -0.599591 -2.000366 0.193355 3 6 0 -0.675568 -0.754685 -0.404127 4 6 0 0.860805 0.346720 0.536812 5 6 0 1.414399 -0.556565 1.426806 6 6 0 0.680452 -1.059619 2.485560 7 1 0 -0.727235 -3.129740 1.994031 8 1 0 0.004093 -2.748764 -0.291100 9 1 0 2.261102 -1.130746 1.091187 10 1 0 -0.027930 -0.415825 2.973967 11 1 0 1.111496 -1.811579 3.120147 12 1 0 -1.624887 -1.560662 1.995924 13 1 0 -0.406588 -0.646131 -1.438469 14 1 0 -1.429532 -0.067486 -0.065855 15 1 0 0.164172 1.075018 0.910196 16 1 0 1.433302 0.672860 -0.311643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383004 0.000000 3 C 2.409966 1.383647 0.000000 4 C 3.206566 2.785594 2.111611 0.000000 5 C 2.788856 2.768053 2.785594 1.383647 0.000000 6 C 2.118824 2.788856 3.206566 2.409966 1.383004 7 H 1.074217 2.129369 3.375606 4.090370 3.395522 8 H 2.108978 1.076675 2.109756 3.316838 3.121843 9 H 3.319716 3.121843 3.316838 2.109756 1.076675 10 H 2.409435 3.251057 3.456267 2.703895 2.119865 11 H 2.551192 3.395522 4.090370 3.375606 2.129369 12 H 1.074624 2.119865 2.703895 3.456267 3.251057 13 H 3.375295 2.129331 1.074242 2.548288 3.396147 14 H 2.702775 2.119439 1.074771 2.404251 3.248874 15 H 3.456311 3.248874 2.404251 1.074771 2.119439 16 H 4.092753 3.396147 2.548288 1.074242 2.129331 6 7 8 9 10 6 C 0.000000 7 H 2.551192 0.000000 8 H 3.319716 2.429363 0.000000 9 H 2.108978 3.706921 3.102062 0.000000 10 H 1.074624 2.968945 4.013015 3.048875 0.000000 11 H 1.074217 2.527176 3.706921 2.429363 1.807702 12 H 2.409435 1.807702 3.048875 4.013015 2.194879 13 H 4.092753 4.248903 2.430264 3.708177 4.434638 14 H 3.456311 3.756827 3.048815 4.011241 3.365464 15 H 2.702775 4.432753 4.011241 3.048815 2.553169 16 H 3.375295 4.944069 3.708177 2.430264 3.757083 11 12 13 14 15 11 H 0.000000 12 H 2.968945 0.000000 13 H 4.944069 3.757083 0.000000 14 H 4.432753 2.553169 1.807018 0.000000 15 H 3.756827 3.365464 2.967212 2.190407 0.000000 16 H 4.248903 4.434638 2.528768 2.967212 1.807018 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 0.373395 1.159596 1.059412 2 6 0 0.373395 -0.184772 1.384027 3 6 0 -0.694778 -1.000712 1.055805 4 6 0 -0.694778 -1.000712 -1.055805 5 6 0 0.373395 -0.184772 -1.384027 6 6 0 0.373395 1.159596 -1.059412 7 1 0 1.244076 1.754717 1.263588 8 1 0 1.326880 -0.656159 1.551031 9 1 0 1.326880 -0.656159 -1.551031 10 1 0 -0.555120 1.699254 -1.097440 11 1 0 1.244076 1.754717 -1.263588 12 1 0 -0.555120 1.699254 1.097440 13 1 0 -0.640979 -2.053136 1.264384 14 1 0 -1.686926 -0.589344 1.095204 15 1 0 -1.686926 -0.589344 -1.095204 16 1 0 -0.640979 -2.053136 -1.264384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389850 3.8089987 2.4036275 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 229.3862366229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973817 0.000000 0.000000 0.227334 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) = -231.602692543 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 -0.001314010 -0.001582692 -0.002208300 2 6 -0.000668151 0.000329491 0.001536071 3 6 -0.000818569 -0.000748113 -0.000917564 4 6 0.001210891 0.000706778 0.000325362 5 6 -0.001206857 -0.000056700 0.001206145 6 6 0.002710399 0.001302350 0.000256416 7 1 -0.000071264 -0.000003683 -0.000179770 8 1 -0.000385382 0.000106488 0.000007000 9 1 -0.000062721 0.000337799 0.000204612 10 1 -0.000201087 -0.000242562 -0.000262811 11 1 0.000123550 0.000135977 -0.000060457 12 1 0.000366335 0.000164214 0.000084702 13 1 0.000052644 -0.000112653 0.000047699 14 1 0.000167704 -0.000067634 -0.000005482 15 1 0.000045036 -0.000155573 -0.000080609 16 1 0.000051482 -0.000113486 0.000046988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002710399 RMS 0.000777561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002297057 RMS 0.000408712 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 --- -0.23345 0.00587 0.01392 0.01650 0.01999 Eigenvalues --- 0.02660 0.04134 0.04502 0.05295 0.06099 Eigenvalues --- 0.06223 0.06448 0.06605 0.06645 0.07199 Eigenvalues --- 0.07866 0.08198 0.08272 0.08326 0.08654 Eigenvalues --- 0.09779 0.09973 0.14864 0.14866 0.15994 Eigenvalues --- 0.16144 0.19254 0.30441 0.34422 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34470 0.34598 0.38221 0.38468 0.40674 Eigenvalues --- 0.41583 0.493501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58185 -0.57378 -0.17051 -0.17051 0.16926 R5 D17 D35 D42 D4 1 0.16926 0.13401 -0.13401 -0.13062 0.13062 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05305 -0.17051 0.00114 -0.23345 2 R2 -0.58402 0.58185 0.00000 0.00587 3 R3 0.00403 0.00479 0.00000 0.01392 4 R4 0.00295 0.00423 -0.00054 0.01650 5 R5 -0.05326 0.16926 0.00000 0.01999 6 R6 -0.00005 -0.02283 -0.00007 0.02660 7 R7 0.58183 -0.57378 0.00000 0.04134 8 R8 -0.00416 0.00641 -0.00061 0.04502 9 R9 -0.00307 0.00300 0.00000 0.05295 10 R10 -0.05326 0.16926 0.00020 0.06099 11 R11 -0.00307 0.00300 0.00000 0.06223 12 R12 -0.00416 0.00641 0.00000 0.06448 13 R13 0.05305 -0.17051 0.00023 0.06605 14 R14 -0.00005 -0.02283 0.00000 0.06645 15 R15 0.00295 0.00423 -0.00005 0.07199 16 R16 0.00403 0.00479 0.00000 0.07866 17 A1 0.11047 -0.10880 -0.00007 0.08198 18 A2 -0.04494 0.03524 0.00000 0.08272 19 A3 -0.01561 0.02716 -0.00024 0.08326 20 A4 0.04283 -0.00541 0.00000 0.08654 21 A5 0.00012 -0.02659 0.00051 0.09779 22 A6 -0.02157 0.01273 -0.00007 0.09973 23 A7 -0.00015 0.04969 0.00006 0.14864 24 A8 -0.00679 -0.02921 0.00000 0.14866 25 A9 0.00672 -0.01571 0.00000 0.15994 26 A10 -0.10912 0.08710 -0.00092 0.16144 27 A11 0.04552 -0.03573 0.00000 0.19254 28 A12 0.01611 -0.02144 0.00140 0.30441 29 A13 -0.04304 0.03623 -0.00013 0.34422 30 A14 -0.00152 0.00510 0.00000 0.34437 31 A15 0.02190 -0.01248 0.00000 0.34437 32 A16 -0.10912 0.08710 -0.00007 0.34439 33 A17 -0.00152 0.00510 0.00000 0.34441 34 A18 -0.04304 0.03623 0.00000 0.34441 35 A19 0.01611 -0.02144 -0.00015 0.34448 36 A20 0.04552 -0.03573 -0.00019 0.34470 37 A21 0.02190 -0.01248 0.00000 0.34598 38 A22 -0.00015 0.04969 -0.00103 0.38221 39 A23 0.00672 -0.01571 0.00000 0.38468 40 A24 -0.00679 -0.02921 0.00000 0.40674 41 A25 0.11047 -0.10880 -0.00091 0.41583 42 A26 0.00012 -0.02659 -0.00274 0.49350 43 A27 0.04283 -0.00541 0.000001000.00000 44 A28 -0.01561 0.02716 0.000001000.00000 45 A29 -0.04494 0.03524 0.000001000.00000 46 A30 -0.02157 0.01273 0.000001000.00000 47 D1 -0.05453 0.05492 0.000001000.00000 48 D2 -0.05373 0.06428 0.000001000.00000 49 D3 -0.16403 0.12126 0.000001000.00000 50 D4 -0.16323 0.13062 0.000001000.00000 51 D5 0.00633 -0.03249 0.000001000.00000 52 D6 0.00714 -0.02313 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00376 0.00067 0.000001000.00000 55 D9 -0.01274 0.00688 0.000001000.00000 56 D10 0.01274 -0.00688 0.000001000.00000 57 D11 0.01649 -0.00621 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00376 -0.00067 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01649 0.00621 0.000001000.00000 62 D16 -0.05721 0.04469 0.000001000.00000 63 D17 -0.16583 0.13401 0.000001000.00000 64 D18 0.00416 -0.00596 0.000001000.00000 65 D19 -0.05511 0.03823 0.000001000.00000 66 D20 -0.16372 0.12756 0.000001000.00000 67 D21 0.00626 -0.01242 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00370 0.00485 0.000001000.00000 70 D24 -0.01266 0.01158 0.000001000.00000 71 D25 0.01266 -0.01158 0.000001000.00000 72 D26 0.01636 -0.00674 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00370 -0.00485 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01636 0.00674 0.000001000.00000 77 D31 0.05721 -0.04469 0.000001000.00000 78 D32 0.05511 -0.03823 0.000001000.00000 79 D33 -0.00416 0.00596 0.000001000.00000 80 D34 -0.00626 0.01242 0.000001000.00000 81 D35 0.16583 -0.13401 0.000001000.00000 82 D36 0.16372 -0.12756 0.000001000.00000 83 D37 0.05453 -0.05492 0.000001000.00000 84 D38 -0.00633 0.03249 0.000001000.00000 85 D39 0.16403 -0.12126 0.000001000.00000 86 D40 0.05373 -0.06428 0.000001000.00000 87 D41 -0.00714 0.02313 0.000001000.00000 88 D42 0.16323 -0.13062 0.000001000.00000 RFO step: Lambda0=5.540822927D-06 Lambda=-6.27468426D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00443360 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 ClnCor: largest displacement from symmetrization is 1.84D-08 for atom 12. 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 2.61164 R2 4.00400 0.00230 0.00000 0.00830 0.00830 4.01230 R3 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R4 2.03075 -0.00013 0.00000 -0.00053 -0.00053 2.03021 R5 2.61471 -0.00010 0.00000 -0.00017 -0.00017 2.61454 R6 2.03462 -0.00029 0.00000 0.00081 0.00081 2.03543 R7 3.99037 0.00137 0.00000 0.00965 0.00965 4.00002 R8 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R9 2.03102 -0.00016 0.00000 -0.00045 -0.00045 2.03057 R10 2.61471 -0.00010 0.00000 -0.00017 -0.00017 2.61454 R11 2.03102 -0.00016 0.00000 -0.00045 -0.00045 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 2.61164 R14 2.03462 -0.00029 0.00000 0.00081 0.00081 2.03543 R15 2.03075 -0.00013 0.00000 -0.00053 -0.00053 2.03021 R16 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 A1 1.80772 -0.00002 0.00000 0.00144 0.00144 1.80916 A2 2.08738 -0.00010 0.00000 -0.00041 -0.00041 2.08697 A3 2.07128 0.00010 0.00000 0.00023 0.00023 2.07151 A4 1.76203 0.00034 0.00000 0.00273 0.00273 1.76476 A5 1.60619 -0.00045 0.00000 -0.00408 -0.00408 1.60211 A6 1.99916 0.00007 0.00000 0.00002 0.00002 1.99919 A7 2.11478 0.00069 0.00000 -0.00015 -0.00015 2.11463 A8 2.05104 -0.00034 0.00000 0.00144 0.00144 2.05247 A9 2.05136 -0.00034 0.00000 0.00014 0.00014 2.05150 A10 1.81029 0.00004 0.00000 0.00102 0.00101 1.81131 A11 2.08634 -0.00009 0.00000 -0.00228 -0.00229 2.08405 A12 2.06945 0.00004 0.00000 0.00229 0.00228 2.07174 A13 1.76620 0.00021 0.00000 -0.00378 -0.00378 1.76242 A14 1.60746 -0.00028 0.00000 0.00315 0.00315 1.61061 A15 1.99774 0.00006 0.00000 -0.00003 -0.00002 1.99772 A16 1.81029 0.00004 0.00000 0.00102 0.00101 1.81131 A17 1.60746 -0.00028 0.00000 0.00315 0.00315 1.61061 A18 1.76620 0.00021 0.00000 -0.00378 -0.00378 1.76242 A19 2.06945 0.00004 0.00000 0.00229 0.00228 2.07174 A20 2.08634 -0.00009 0.00000 -0.00228 -0.00229 2.08405 A21 1.99774 0.00006 0.00000 -0.00003 -0.00002 1.99772 A22 2.11478 0.00069 0.00000 -0.00015 -0.00015 2.11463 A23 2.05136 -0.00034 0.00000 0.00014 0.00014 2.05150 A24 2.05104 -0.00034 0.00000 0.00144 0.00144 2.05247 A25 1.80772 -0.00002 0.00000 0.00144 0.00144 1.80916 A26 1.60619 -0.00045 0.00000 -0.00408 -0.00408 1.60211 A27 1.76203 0.00034 0.00000 0.00273 0.00273 1.76476 A28 2.07128 0.00010 0.00000 0.00023 0.00023 2.07151 A29 2.08738 -0.00010 0.00000 -0.00041 -0.00041 2.08697 A30 1.99916 0.00007 0.00000 0.00002 0.00002 1.99919 D1 -1.12492 0.00042 0.00000 0.00236 0.00236 -1.12256 D2 1.62496 0.00035 0.00000 0.00646 0.00646 1.63143 D3 -3.06617 0.00006 0.00000 -0.00186 -0.00186 -3.06802 D4 -0.31629 0.00000 0.00000 0.00224 0.00224 -0.31404 D5 0.62032 -0.00010 0.00000 -0.00155 -0.00156 0.61876 D6 -2.91299 -0.00016 0.00000 0.00255 0.00255 -2.91044 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09728 -0.00003 0.00000 -0.00072 -0.00072 2.09656 D9 -2.17037 -0.00002 0.00000 -0.00129 -0.00129 -2.17166 D10 2.17037 0.00002 0.00000 0.00129 0.00129 2.17166 D11 -2.01553 -0.00001 0.00000 0.00057 0.00057 -2.01496 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09728 0.00003 0.00000 0.00072 0.00072 -2.09656 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01553 0.00001 0.00000 -0.00057 -0.00057 2.01496 D16 1.12623 -0.00039 0.00000 -0.00258 -0.00258 1.12365 D17 3.07398 -0.00014 0.00000 -0.00769 -0.00769 3.06630 D18 -0.62143 -0.00010 0.00000 -0.00773 -0.00773 -0.62916 D19 -1.62358 -0.00032 0.00000 -0.00696 -0.00696 -1.63054 D20 0.32417 -0.00007 0.00000 -0.01207 -0.01207 0.31211 D21 2.91194 -0.00003 0.00000 -0.01211 -0.01211 2.89983 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09623 0.00003 0.00000 -0.00354 -0.00354 -2.09977 D24 2.17204 0.00001 0.00000 -0.00374 -0.00374 2.16829 D25 -2.17204 -0.00001 0.00000 0.00374 0.00374 -2.16829 D26 2.01492 0.00002 0.00000 0.00021 0.00021 2.01513 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09623 -0.00003 0.00000 0.00354 0.00354 2.09977 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01492 -0.00002 0.00000 -0.00021 -0.00021 -2.01513 D31 -1.12623 0.00039 0.00000 0.00258 0.00258 -1.12365 D32 1.62358 0.00032 0.00000 0.00696 0.00696 1.63054 D33 0.62143 0.00010 0.00000 0.00773 0.00773 0.62916 D34 -2.91194 0.00003 0.00000 0.01211 0.01211 -2.89983 D35 -3.07398 0.00014 0.00000 0.00769 0.00769 -3.06630 D36 -0.32417 0.00007 0.00000 0.01207 0.01207 -0.31211 D37 1.12492 -0.00042 0.00000 -0.00236 -0.00236 1.12256 D38 -0.62032 0.00010 0.00000 0.00155 0.00156 -0.61876 D39 3.06617 -0.00006 0.00000 0.00186 0.00186 3.06802 D40 -1.62496 -0.00035 0.00000 -0.00646 -0.00646 -1.63143 D41 2.91299 0.00016 0.00000 -0.00255 -0.00255 2.91044 D42 0.31629 0.00000 0.00000 -0.00224 -0.00224 0.31404 Item Value Threshold Converged? Maximum Force 0.002297 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.017273 0.001800 NO RMS Displacement 0.004433 0.001200 NO Predicted change in Energy=-2.864365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862096 -2.166522 1.540024 2 6 0 -0.603269 -2.001946 0.192467 3 6 0 -0.678375 -0.755806 -0.403961 4 6 0 0.861714 0.348262 0.539254 5 6 0 1.416390 -0.554081 1.429390 6 6 0 0.682722 -1.059064 2.486135 7 1 0 -0.730444 -3.132338 1.991005 8 1 0 -0.005048 -2.752689 -0.296066 9 1 0 2.267839 -1.123289 1.095944 10 1 0 -0.028779 -0.418011 2.972988 11 1 0 1.115619 -1.808921 3.121611 12 1 0 -1.622544 -1.560559 1.996900 13 1 0 -0.404146 -0.648087 -1.436915 14 1 0 -1.434111 -0.068692 -0.070265 15 1 0 0.168216 1.079994 0.911067 16 1 0 1.433635 0.669393 -0.311381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382023 0.000000 3 C 2.408931 1.383557 0.000000 4 C 3.208925 2.791041 2.116717 0.000000 5 C 2.793512 2.775845 2.791041 1.383557 0.000000 6 C 2.123217 2.793512 3.208925 2.408931 1.382023 7 H 1.074018 2.128074 3.374385 4.093546 3.401723 8 H 2.109349 1.077102 2.110107 3.326399 3.135533 9 H 3.328969 3.135533 3.326399 2.110107 1.077102 10 H 2.409377 3.251182 3.455411 2.702446 2.118897 11 H 2.557470 3.401723 4.093546 3.374385 2.128074 12 H 1.074341 2.118897 2.702446 3.455411 3.251182 13 H 3.373059 2.127785 1.074150 2.549579 3.396895 14 H 2.705758 2.120566 1.074531 2.411675 3.257288 15 H 3.463668 3.257288 2.411675 1.074531 2.120566 16 H 4.091516 3.396895 2.549579 1.074150 2.127785 6 7 8 9 10 6 C 0.000000 7 H 2.557470 0.000000 8 H 3.328969 2.429203 0.000000 9 H 2.109349 3.718482 3.123884 0.000000 10 H 1.074341 2.970555 4.017214 3.048797 0.000000 11 H 1.074018 2.537253 3.718482 2.429203 1.807310 12 H 2.409377 1.807310 3.048797 4.017214 2.190491 13 H 4.091516 4.246011 2.426967 3.712235 4.431826 14 H 3.463668 3.758977 3.049107 4.022021 3.370219 15 H 2.705758 4.440450 4.022021 3.049107 2.556236 16 H 3.373059 4.943418 3.712235 2.426967 3.756086 11 12 13 14 15 11 H 0.000000 12 H 2.970555 0.000000 13 H 4.943418 3.756086 0.000000 14 H 4.440450 2.556236 1.806726 0.000000 15 H 3.758977 3.370219 2.971006 2.202259 0.000000 16 H 4.246011 4.431826 2.525870 2.971006 1.806726 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 0.372932 1.159182 1.061609 2 6 0 0.372932 -0.183765 1.387922 3 6 0 -0.694059 -1.000557 1.058359 4 6 0 -0.694059 -1.000557 -1.058359 5 6 0 0.372932 -0.183765 -1.387922 6 6 0 0.372932 1.159182 -1.061609 7 1 0 1.242220 1.754999 1.268626 8 1 0 1.325727 -0.654985 1.561942 9 1 0 1.325727 -0.654985 -1.561942 10 1 0 -0.555854 1.698101 -1.095246 11 1 0 1.242220 1.754999 -1.268626 12 1 0 -0.555854 1.698101 1.095246 13 1 0 -0.635189 -2.053401 1.262935 14 1 0 -1.687737 -0.593874 1.101129 15 1 0 -1.687737 -0.593874 -1.101129 16 1 0 -0.635189 -2.053401 -1.262935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430265 3.7926015 2.3975262 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 229.2479858631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000453 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) = -231.602723264 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 -0.001572154 -0.001917148 -0.001662418 2 6 0.000037339 0.000455504 0.001240688 3 6 -0.000056895 -0.000375981 -0.001297119 4 6 0.001129800 0.000474744 -0.000570337 5 6 -0.001152419 -0.000397416 0.000512031 6 6 0.002625456 0.001092060 0.000908373 7 1 0.000068912 -0.000071904 0.000051532 8 1 -0.000310136 0.000430501 0.000344029 9 1 -0.000531608 0.000271731 0.000208389 10 1 -0.000333563 -0.000142513 -0.000191240 11 1 0.000017112 -0.000109039 0.000019807 12 1 0.000251772 0.000277105 0.000167244 13 1 -0.000230467 -0.000031641 -0.000140208 14 1 0.000358532 0.000191859 0.000406317 15 1 -0.000430154 -0.000373540 -0.000076707 16 1 0.000128471 0.000225677 0.000079620 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625456 RMS 0.000749190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001696522 RMS 0.000356587 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 --- -0.23451 0.00585 0.01320 0.01390 0.01996 Eigenvalues --- 0.02833 0.04031 0.04136 0.05295 0.06221 Eigenvalues --- 0.06255 0.06446 0.06633 0.06648 0.07373 Eigenvalues --- 0.07867 0.08209 0.08277 0.08318 0.08658 Eigenvalues --- 0.09752 0.10034 0.14885 0.14887 0.16008 Eigenvalues --- 0.16310 0.19256 0.29413 0.34423 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34477 0.34598 0.37814 0.38489 0.40682 Eigenvalues --- 0.41507 0.475681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 1 0.60697 -0.54903 -0.17437 -0.17437 0.17108 R10 D42 D4 D39 D3 1 0.17108 -0.14357 0.14357 -0.11661 0.11661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05309 -0.17437 0.00161 -0.23451 2 R2 -0.58350 0.60697 0.00000 0.00585 3 R3 0.00406 0.00427 -0.00032 0.01320 4 R4 0.00298 0.00312 0.00000 0.01390 5 R5 -0.05319 0.17108 0.00000 0.01996 6 R6 -0.00002 -0.02161 0.00046 0.02833 7 R7 0.58241 -0.54903 -0.00018 0.04031 8 R8 -0.00412 0.00667 0.00000 0.04136 9 R9 -0.00304 0.00293 0.00000 0.05295 10 R10 -0.05319 0.17108 0.00000 0.06221 11 R11 -0.00304 0.00293 -0.00011 0.06255 12 R12 -0.00412 0.00667 0.00000 0.06446 13 R13 0.05309 -0.17437 0.00005 0.06633 14 R14 -0.00002 -0.02161 0.00000 0.06648 15 R15 0.00298 0.00312 0.00021 0.07373 16 R16 0.00406 0.00427 0.00000 0.07867 17 A1 0.11018 -0.10419 0.00005 0.08209 18 A2 -0.04522 0.03530 0.00000 0.08277 19 A3 -0.01544 0.02887 -0.00034 0.08318 20 A4 0.04285 0.00549 0.00000 0.08658 21 A5 0.00042 -0.04697 0.00004 0.09752 22 A6 -0.02150 0.01300 -0.00019 0.10034 23 A7 -0.00003 0.05515 0.00000 0.14885 24 A8 -0.00679 -0.02556 -0.00003 0.14887 25 A9 0.00672 -0.01854 0.00000 0.16008 26 A10 -0.10953 0.09123 -0.00023 0.16310 27 A11 0.04525 -0.04588 0.00000 0.19256 28 A12 0.01638 -0.01223 0.00164 0.29413 29 A13 -0.04326 0.02279 0.00006 0.34423 30 A14 -0.00093 0.02094 0.00000 0.34437 31 A15 0.02193 -0.01423 0.00000 0.34437 32 A16 -0.10953 0.09123 0.00000 0.34439 33 A17 -0.00093 0.02094 0.00000 0.34441 34 A18 -0.04326 0.02279 0.00000 0.34441 35 A19 0.01638 -0.01223 -0.00001 0.34448 36 A20 0.04525 -0.04588 0.00011 0.34477 37 A21 0.02193 -0.01423 0.00000 0.34598 38 A22 -0.00003 0.05515 -0.00175 0.37814 39 A23 0.00672 -0.01854 0.00000 0.38489 40 A24 -0.00679 -0.02556 0.00000 0.40682 41 A25 0.11018 -0.10419 0.00002 0.41507 42 A26 0.00042 -0.04697 -0.00149 0.47568 43 A27 0.04285 0.00549 0.000001000.00000 44 A28 -0.01544 0.02887 0.000001000.00000 45 A29 -0.04522 0.03530 0.000001000.00000 46 A30 -0.02150 0.01300 0.000001000.00000 47 D1 -0.05517 0.06706 0.000001000.00000 48 D2 -0.05404 0.09402 0.000001000.00000 49 D3 -0.16445 0.11661 0.000001000.00000 50 D4 -0.16332 0.14357 0.000001000.00000 51 D5 0.00586 -0.04120 0.000001000.00000 52 D6 0.00699 -0.01423 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00352 -0.00236 0.000001000.00000 55 D9 -0.01297 0.00078 0.000001000.00000 56 D10 0.01297 -0.00078 0.000001000.00000 57 D11 0.01650 -0.00314 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00352 0.00236 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01650 0.00314 0.000001000.00000 62 D16 -0.05652 0.03221 0.000001000.00000 63 D17 -0.16528 0.10234 0.000001000.00000 64 D18 0.00477 -0.04339 0.000001000.00000 65 D19 -0.05477 0.00676 0.000001000.00000 66 D20 -0.16353 0.07690 0.000001000.00000 67 D21 0.00652 -0.06884 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00389 -0.01092 0.000001000.00000 70 D24 -0.01252 -0.00430 0.000001000.00000 71 D25 0.01252 0.00430 0.000001000.00000 72 D26 0.01642 -0.00662 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00389 0.01092 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01642 0.00662 0.000001000.00000 77 D31 0.05652 -0.03221 0.000001000.00000 78 D32 0.05477 -0.00676 0.000001000.00000 79 D33 -0.00477 0.04339 0.000001000.00000 80 D34 -0.00652 0.06884 0.000001000.00000 81 D35 0.16528 -0.10234 0.000001000.00000 82 D36 0.16353 -0.07690 0.000001000.00000 83 D37 0.05517 -0.06706 0.000001000.00000 84 D38 -0.00586 0.04120 0.000001000.00000 85 D39 0.16445 -0.11661 0.000001000.00000 86 D40 0.05404 -0.09402 0.000001000.00000 87 D41 -0.00699 0.01423 0.000001000.00000 88 D42 0.16332 -0.14357 0.000001000.00000 RFO step: Lambda0=1.108753376D-05 Lambda=-4.06653066D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00210294 RMS(Int)= 0.00000899 Iteration 2 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 ClnCor: largest displacement from symmetrization is 7.89D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61164 -0.00057 0.00000 0.00077 0.00077 2.61242 R2 4.01230 0.00170 0.00000 0.00218 0.00218 4.01448 R3 2.02960 0.00009 0.00000 0.00017 0.00017 2.02977 R4 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R5 2.61454 0.00032 0.00000 -0.00091 -0.00091 2.61364 R6 2.03543 -0.00063 0.00000 -0.00083 -0.00083 2.03460 R7 4.00002 0.00030 0.00000 0.01260 0.01260 4.01261 R8 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R9 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03048 R10 2.61454 0.00032 0.00000 -0.00091 -0.00091 2.61364 R11 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03048 R12 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R13 2.61164 -0.00057 0.00000 0.00077 0.00077 2.61242 R14 2.03543 -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 0.00017 0.00017 2.02977 A1 1.80916 -0.00031 0.00000 -0.00176 -0.00175 1.80741 A2 2.08697 0.00006 0.00000 0.00126 0.00126 2.08823 A3 2.07151 0.00010 0.00000 0.00034 0.00034 2.07185 A4 1.76476 0.00026 0.00000 0.00062 0.00062 1.76538 A5 1.60211 -0.00030 0.00000 -0.00307 -0.00308 1.59903 A6 1.99919 0.00003 0.00000 0.00055 0.00054 1.99973 A7 2.11463 0.00120 0.00000 0.00417 0.00416 2.11879 A8 2.05247 -0.00057 0.00000 -0.00023 -0.00025 2.05223 A9 2.05150 -0.00057 0.00000 -0.00098 -0.00100 2.05050 A10 1.81131 -0.00012 0.00000 -0.00365 -0.00364 1.80767 A11 2.08405 0.00005 0.00000 0.00132 0.00130 2.08535 A12 2.07174 0.00001 0.00000 0.00176 0.00175 2.07348 A13 1.76242 0.00029 0.00000 -0.00271 -0.00272 1.75970 A14 1.61061 -0.00038 0.00000 -0.00165 -0.00165 1.60896 A15 1.99772 0.00005 0.00000 0.00125 0.00124 1.99895 A16 1.81131 -0.00012 0.00000 -0.00365 -0.00364 1.80767 A17 1.61061 -0.00038 0.00000 -0.00165 -0.00165 1.60896 A18 1.76242 0.00029 0.00000 -0.00271 -0.00272 1.75970 A19 2.07174 0.00001 0.00000 0.00176 0.00175 2.07348 A20 2.08405 0.00005 0.00000 0.00132 0.00130 2.08535 A21 1.99772 0.00005 0.00000 0.00125 0.00124 1.99895 A22 2.11463 0.00120 0.00000 0.00417 0.00416 2.11879 A23 2.05150 -0.00057 0.00000 -0.00098 -0.00100 2.05050 A24 2.05247 -0.00057 0.00000 -0.00023 -0.00025 2.05223 A25 1.80916 -0.00031 0.00000 -0.00176 -0.00175 1.80741 A26 1.60211 -0.00030 0.00000 -0.00307 -0.00308 1.59903 A27 1.76476 0.00026 0.00000 0.00062 0.00062 1.76538 A28 2.07151 0.00010 0.00000 0.00034 0.00034 2.07185 A29 2.08697 0.00006 0.00000 0.00126 0.00126 2.08823 A30 1.99919 0.00003 0.00000 0.00055 0.00054 1.99973 D1 -1.12256 0.00028 0.00000 -0.00377 -0.00378 -1.12633 D2 1.63143 0.00031 0.00000 0.00447 0.00447 1.63590 D3 -3.06802 0.00014 0.00000 -0.00392 -0.00392 -3.07195 D4 -0.31404 0.00018 0.00000 0.00433 0.00433 -0.30971 D5 0.61876 -0.00024 0.00000 -0.00836 -0.00836 0.61040 D6 -2.91044 -0.00020 0.00000 -0.00012 -0.00012 -2.91056 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09656 -0.00004 0.00000 -0.00087 -0.00087 2.09569 D9 -2.17166 -0.00005 0.00000 -0.00095 -0.00095 -2.17261 D10 2.17166 0.00005 0.00000 0.00095 0.00095 2.17261 D11 -2.01496 0.00001 0.00000 0.00007 0.00008 -2.01489 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09656 0.00004 0.00000 0.00087 0.00087 -2.09569 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01496 -0.00001 0.00000 -0.00007 -0.00008 2.01489 D16 1.12365 -0.00018 0.00000 0.00281 0.00281 1.12646 D17 3.06630 0.00012 0.00000 -0.00249 -0.00249 3.06380 D18 -0.62916 0.00034 0.00000 0.00636 0.00636 -0.62280 D19 -1.63054 -0.00021 0.00000 -0.00559 -0.00559 -1.63613 D20 0.31211 0.00009 0.00000 -0.01089 -0.01089 0.30121 D21 2.89983 0.00031 0.00000 -0.00204 -0.00204 2.89780 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 -0.00117 2.16712 D25 -2.16829 -0.00013 0.00000 0.00117 0.00117 -2.16712 D26 2.01513 0.00000 0.00000 0.00053 0.00052 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 -2.01513 0.00000 0.00000 -0.00053 -0.00052 -2.01565 D31 -1.12365 0.00018 0.00000 -0.00281 -0.00281 -1.12646 D32 1.63054 0.00021 0.00000 0.00559 0.00559 1.63613 D33 0.62916 -0.00034 0.00000 -0.00636 -0.00636 0.62280 D34 -2.89983 -0.00031 0.00000 0.00204 0.00204 -2.89780 D35 -3.06630 -0.00012 0.00000 0.00249 0.00249 -3.06380 D36 -0.31211 -0.00009 0.00000 0.01089 0.01089 -0.30121 D37 1.12256 -0.00028 0.00000 0.00377 0.00378 1.12633 D38 -0.61876 0.00024 0.00000 0.00836 0.00836 -0.61040 D39 3.06802 -0.00014 0.00000 0.00392 0.00392 3.07195 D40 -1.63143 -0.00031 0.00000 -0.00447 -0.00447 -1.63590 D41 2.91044 0.00020 0.00000 0.00012 0.00012 2.91056 D42 0.31404 -0.00018 0.00000 -0.00433 -0.00433 0.30971 Item Value Threshold Converged? Maximum Force 0.001697 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.005466 0.001800 NO RMS Displacement 0.002104 0.001200 NO Predicted change in Energy=-1.481791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862370 -2.168023 1.540935 2 6 0 -0.602621 -2.000517 0.193497 3 6 0 -0.680922 -0.756697 -0.406240 4 6 0 0.864017 0.350848 0.539945 5 6 0 1.414600 -0.554399 1.428927 6 6 0 0.683286 -1.059964 2.487559 7 1 0 -0.730927 -3.134270 1.991259 8 1 0 -0.007341 -2.751912 -0.296653 9 1 0 2.267764 -1.120921 1.096716 10 1 0 -0.030724 -0.420903 2.973426 11 1 0 1.116949 -1.809554 3.122975 12 1 0 -1.620519 -1.560604 1.999770 13 1 0 -0.403266 -0.649010 -1.438340 14 1 0 -1.435206 -0.067856 -0.072962 15 1 0 0.169395 1.082460 0.909762 16 1 0 1.435209 0.668967 -0.312381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382432 0.000000 3 C 2.411691 1.383077 0.000000 4 C 3.213581 2.792843 2.123384 0.000000 5 C 2.793013 2.772494 2.792843 1.383077 0.000000 6 C 2.124370 2.793013 3.213581 2.411691 1.382432 7 H 1.074106 2.129274 3.376886 4.098318 3.402240 8 H 2.109202 1.076662 2.108697 3.329607 3.135061 9 H 3.330389 3.135061 3.329607 2.108697 1.076662 10 H 2.407508 3.248115 3.457984 2.705178 2.119495 11 H 2.559113 3.402240 4.098318 3.376886 2.129274 12 H 1.074372 2.119495 2.705178 3.457984 3.248115 13 H 3.375538 2.128192 1.074207 2.553299 3.396293 14 H 2.709891 2.121173 1.074486 2.416071 3.257881 15 H 3.468221 3.257881 2.416071 1.074486 2.121173 16 H 4.094162 3.396293 2.553299 1.074207 2.128192 6 7 8 9 10 6 C 0.000000 7 H 2.559113 0.000000 8 H 3.330389 2.429880 0.000000 9 H 2.109202 3.721012 3.126933 0.000000 10 H 1.074372 2.969393 4.015914 3.048789 0.000000 11 H 1.074106 2.539744 3.721012 2.429880 1.807725 12 H 2.407508 1.807725 3.048789 4.015914 2.185033 13 H 4.094162 4.248062 2.425366 3.712628 4.433339 14 H 3.468221 3.762966 3.048441 4.023566 3.373084 15 H 2.709891 4.445338 4.023566 3.048441 2.561026 16 H 3.375538 4.946060 3.712628 2.425366 3.759429 11 12 13 14 15 11 H 0.000000 12 H 2.969393 0.000000 13 H 4.946060 3.759429 0.000000 14 H 4.445338 2.561026 1.807456 0.000000 15 H 3.762966 3.373084 2.973132 2.205384 0.000000 16 H 4.248062 4.433339 2.526823 2.973132 1.807456 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 0.372509 1.160827 1.062185 2 6 0 0.372509 -0.183085 1.386247 3 6 0 -0.693343 -1.002553 1.061692 4 6 0 -0.693343 -1.002553 -1.061692 5 6 0 0.372509 -0.183085 -1.386247 6 6 0 0.372509 1.160827 -1.062185 7 1 0 1.241197 1.757442 1.269872 8 1 0 1.324768 -0.653188 1.563467 9 1 0 1.324768 -0.653188 -1.563467 10 1 0 -0.556857 1.699004 -1.092517 11 1 0 1.241197 1.757442 -1.269872 12 1 0 -0.556857 1.699004 1.092517 13 1 0 -0.631001 -2.055806 1.263412 14 1 0 -1.688154 -0.598586 1.102692 15 1 0 -1.688154 -0.598586 -1.102692 16 1 0 -0.631001 -2.055806 -1.263412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358177 3.7904513 2.3940886 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 229.1559291812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000626 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) = -231.602740751 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 -0.000952227 -0.000958095 -0.001417260 2 6 -0.000905873 0.000273543 0.000455368 3 6 -0.000074685 -0.000849076 -0.000685079 4 6 0.001093066 -0.000011932 0.000030100 5 6 -0.000449668 0.000600590 0.000734767 6 6 0.001702137 0.000944782 0.000208383 7 1 0.000052174 -0.000008128 -0.000130885 8 1 0.000084814 0.000245522 0.000347251 9 1 -0.000416503 -0.000113865 0.000040224 10 1 -0.000034594 -0.000016505 -0.000040277 11 1 0.000087973 0.000017536 -0.000108960 12 1 0.000040677 0.000037455 0.000005822 13 1 -0.000374233 -0.000172878 -0.000057119 14 1 0.000445267 0.000224358 0.000450496 15 1 -0.000488565 -0.000445093 -0.000121421 16 1 0.000190241 0.000231786 0.000288589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702137 RMS 0.000538816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001576659 RMS 0.000297806 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 0.00819 0.01394 0.01870 Eigenvalues --- 0.01989 0.04103 0.04115 0.05289 0.06233 Eigenvalues --- 0.06249 0.06436 0.06630 0.06845 0.07364 Eigenvalues --- 0.07866 0.08199 0.08273 0.08337 0.08659 Eigenvalues --- 0.09717 0.10053 0.14934 0.14943 0.15964 Eigenvalues --- 0.17059 0.19256 0.28347 0.34424 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34451 Eigenvalues --- 0.34487 0.34598 0.37206 0.38484 0.40688 Eigenvalues --- 0.41551 0.471571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.64543 -0.50249 -0.17496 -0.17496 0.16993 R5 D42 D4 A25 A1 1 0.16993 -0.15367 0.15367 -0.11693 -0.11693 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 -0.17496 0.00094 -0.22798 2 R2 -0.58272 0.64543 0.00000 0.00585 3 R3 0.00411 0.00374 0.00048 0.00819 4 R4 0.00303 0.00245 0.00000 0.01394 5 R5 -0.05311 0.16993 0.00045 0.01870 6 R6 0.00001 -0.02089 0.00000 0.01989 7 R7 0.58331 -0.50249 -0.00008 0.04103 8 R8 -0.00408 0.00641 0.00000 0.04115 9 R9 -0.00299 0.00239 0.00000 0.05289 10 R10 -0.05311 0.16993 0.00000 0.06233 11 R11 -0.00299 0.00239 0.00007 0.06249 12 R12 -0.00408 0.00641 0.00000 0.06436 13 R13 0.05318 -0.17496 0.00000 0.06630 14 R14 0.00001 -0.02089 0.00021 0.06845 15 R15 0.00303 0.00245 -0.00011 0.07364 16 R16 0.00411 0.00374 0.00000 0.07866 17 A1 0.10965 -0.11693 0.00017 0.08199 18 A2 -0.04505 0.04154 0.00000 0.08273 19 A3 -0.01510 0.03181 -0.00029 0.08337 20 A4 0.04290 -0.00007 0.00000 0.08659 21 A5 0.00081 -0.05814 0.00008 0.09717 22 A6 -0.02129 0.01853 0.00009 0.10053 23 A7 0.00009 0.05995 0.00000 0.14934 24 A8 -0.00681 -0.02312 -0.00004 0.14943 25 A9 0.00678 -0.01833 0.00000 0.15964 26 A10 -0.11005 0.07719 -0.00094 0.17059 27 A11 0.04467 -0.04235 0.00000 0.19256 28 A12 0.01588 -0.00241 0.00108 0.28347 29 A13 -0.04323 0.00503 -0.00003 0.34424 30 A14 -0.00021 0.01875 0.00000 0.34437 31 A15 0.02159 -0.00817 0.00000 0.34437 32 A16 -0.11005 0.07719 0.00001 0.34439 33 A17 -0.00021 0.01875 0.00000 0.34441 34 A18 -0.04323 0.00503 0.00000 0.34441 35 A19 0.01588 -0.00241 0.00004 0.34451 36 A20 0.04467 -0.04235 -0.00008 0.34487 37 A21 0.02159 -0.00817 0.00000 0.34598 38 A22 0.00009 0.05995 -0.00068 0.37206 39 A23 0.00678 -0.01833 0.00000 0.38484 40 A24 -0.00681 -0.02312 0.00000 0.40688 41 A25 0.10965 -0.11693 -0.00026 0.41551 42 A26 0.00081 -0.05814 -0.00193 0.47157 43 A27 0.04290 -0.00007 0.000001000.00000 44 A28 -0.01510 0.03181 0.000001000.00000 45 A29 -0.04505 0.04154 0.000001000.00000 46 A30 -0.02129 0.01853 0.000001000.00000 47 D1 -0.05603 0.04112 0.000001000.00000 48 D2 -0.05442 0.09104 0.000001000.00000 49 D3 -0.16527 0.10375 0.000001000.00000 50 D4 -0.16367 0.15367 0.000001000.00000 51 D5 0.00517 -0.08695 0.000001000.00000 52 D6 0.00678 -0.03702 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00338 -0.00412 0.000001000.00000 55 D9 -0.01293 0.00144 0.000001000.00000 56 D10 0.01293 -0.00144 0.000001000.00000 57 D11 0.01631 -0.00555 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00338 0.00412 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01631 0.00555 0.000001000.00000 62 D16 -0.05529 0.05723 0.000001000.00000 63 D17 -0.16464 0.09724 0.000001000.00000 64 D18 0.00576 -0.01077 0.000001000.00000 65 D19 -0.05407 0.00837 0.000001000.00000 66 D20 -0.16342 0.04837 0.000001000.00000 67 D21 0.00698 -0.05963 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00389 -0.01747 0.000001000.00000 70 D24 -0.01247 -0.01406 0.000001000.00000 71 D25 0.01247 0.01406 0.000001000.00000 72 D26 0.01635 -0.00341 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00389 0.01747 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01635 0.00341 0.000001000.00000 77 D31 0.05529 -0.05723 0.000001000.00000 78 D32 0.05407 -0.00837 0.000001000.00000 79 D33 -0.00576 0.01077 0.000001000.00000 80 D34 -0.00698 0.05963 0.000001000.00000 81 D35 0.16464 -0.09724 0.000001000.00000 82 D36 0.16342 -0.04837 0.000001000.00000 83 D37 0.05603 -0.04112 0.000001000.00000 84 D38 -0.00517 0.08695 0.000001000.00000 85 D39 0.16527 -0.10375 0.000001000.00000 86 D40 0.05442 -0.09104 0.000001000.00000 87 D41 -0.00678 0.03702 0.000001000.00000 88 D42 0.16367 -0.15367 0.000001000.00000 RFO step: Lambda0=3.881228071D-06 Lambda=-5.91336929D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00424159 RMS(Int)= 0.00002541 Iteration 2 RMS(Cart)= 0.00001818 RMS(Int)= 0.00001965 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001965 ClnCor: largest displacement from symmetrization is 5.68D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61242 -0.00086 0.00000 -0.00153 -0.00153 2.61089 R2 4.01448 0.00158 0.00000 0.01886 0.01887 4.03334 R3 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 R4 2.03027 -0.00001 0.00000 -0.00011 -0.00011 2.03016 R5 2.61364 -0.00042 0.00000 -0.00386 -0.00386 2.60978 R6 2.03460 -0.00028 0.00000 0.00031 0.00031 2.03490 R7 4.01261 0.00074 0.00000 0.03270 0.03270 4.04531 R8 2.02996 -0.00006 0.00000 -0.00064 -0.00064 2.02931 R9 2.03048 -0.00003 0.00000 -0.00036 -0.00036 2.03013 R10 2.61364 -0.00042 0.00000 -0.00386 -0.00386 2.60978 R11 2.03048 -0.00003 0.00000 -0.00036 -0.00036 2.03013 R12 2.02996 -0.00006 0.00000 -0.00064 -0.00064 2.02931 R13 2.61242 -0.00086 0.00000 -0.00153 -0.00153 2.61089 R14 2.03460 -0.00028 0.00000 0.00031 0.00031 2.03490 R15 2.03027 -0.00001 0.00000 -0.00011 -0.00011 2.03016 R16 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 A1 1.80741 -0.00001 0.00000 -0.00179 -0.00179 1.80563 A2 2.08823 -0.00009 0.00000 0.00016 0.00016 2.08839 A3 2.07185 0.00004 0.00000 0.00080 0.00079 2.07264 A4 1.76538 0.00020 0.00000 -0.00030 -0.00030 1.76508 A5 1.59903 -0.00019 0.00000 -0.00328 -0.00328 1.59575 A6 1.99973 0.00006 0.00000 0.00186 0.00185 2.00158 A7 2.11879 0.00036 0.00000 0.00018 0.00015 2.11894 A8 2.05223 -0.00025 0.00000 0.00176 0.00173 2.05396 A9 2.05050 -0.00015 0.00000 0.00252 0.00250 2.05300 A10 1.80767 0.00012 0.00000 -0.00430 -0.00430 1.80337 A11 2.08535 -0.00007 0.00000 0.00094 0.00089 2.08624 A12 2.07348 0.00003 0.00000 0.00484 0.00478 2.07827 A13 1.75970 0.00031 0.00000 -0.00575 -0.00574 1.75396 A14 1.60896 -0.00052 0.00000 -0.00884 -0.00883 1.60014 A15 1.99895 0.00009 0.00000 0.00417 0.00410 2.00305 A16 1.80767 0.00012 0.00000 -0.00430 -0.00430 1.80337 A17 1.60896 -0.00052 0.00000 -0.00884 -0.00883 1.60014 A18 1.75970 0.00031 0.00000 -0.00575 -0.00574 1.75396 A19 2.07348 0.00003 0.00000 0.00484 0.00478 2.07827 A20 2.08535 -0.00007 0.00000 0.00094 0.00089 2.08624 A21 1.99895 0.00009 0.00000 0.00417 0.00410 2.00305 A22 2.11879 0.00036 0.00000 0.00018 0.00015 2.11894 A23 2.05050 -0.00015 0.00000 0.00252 0.00250 2.05300 A24 2.05223 -0.00025 0.00000 0.00176 0.00173 2.05396 A25 1.80741 -0.00001 0.00000 -0.00179 -0.00179 1.80563 A26 1.59903 -0.00019 0.00000 -0.00328 -0.00328 1.59575 A27 1.76538 0.00020 0.00000 -0.00030 -0.00030 1.76508 A28 2.07185 0.00004 0.00000 0.00080 0.00079 2.07264 A29 2.08823 -0.00009 0.00000 0.00016 0.00016 2.08839 A30 1.99973 0.00006 0.00000 0.00186 0.00185 2.00158 D1 -1.12633 0.00035 0.00000 -0.00689 -0.00689 -1.13322 D2 1.63590 0.00019 0.00000 0.00682 0.00682 1.64272 D3 -3.07195 0.00015 0.00000 -0.00533 -0.00533 -3.07728 D4 -0.30971 0.00000 0.00000 0.00838 0.00838 -0.30133 D5 0.61040 0.00013 0.00000 -0.01158 -0.01158 0.59881 D6 -2.91056 -0.00003 0.00000 0.00213 0.00213 -2.90843 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09569 -0.00002 0.00000 -0.00044 -0.00044 2.09526 D9 -2.17261 0.00002 0.00000 0.00067 0.00067 -2.17193 D10 2.17261 -0.00002 0.00000 -0.00067 -0.00067 2.17193 D11 -2.01489 -0.00004 0.00000 -0.00111 -0.00111 -2.01600 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09569 0.00002 0.00000 0.00044 0.00044 -2.09526 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01489 0.00004 0.00000 0.00111 0.00111 2.01600 D16 1.12646 -0.00028 0.00000 0.00562 0.00562 1.13208 D17 3.06380 0.00015 0.00000 -0.00407 -0.00409 3.05972 D18 -0.62280 0.00026 0.00000 0.01708 0.01711 -0.60569 D19 -1.63613 -0.00011 0.00000 -0.00792 -0.00793 -1.64406 D20 0.30121 0.00032 0.00000 -0.01761 -0.01763 0.28358 D21 2.89780 0.00043 0.00000 0.00354 0.00356 2.90136 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10041 0.00011 0.00000 -0.00160 -0.00160 -2.10201 D24 2.16712 0.00010 0.00000 -0.00308 -0.00309 2.16404 D25 -2.16712 -0.00010 0.00000 0.00308 0.00309 -2.16404 D26 2.01565 0.00001 0.00000 0.00148 0.00149 2.01714 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10041 -0.00011 0.00000 0.00160 0.00160 2.10201 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01565 -0.00001 0.00000 -0.00148 -0.00149 -2.01714 D31 -1.12646 0.00028 0.00000 -0.00562 -0.00562 -1.13208 D32 1.63613 0.00011 0.00000 0.00792 0.00793 1.64406 D33 0.62280 -0.00026 0.00000 -0.01708 -0.01711 0.60569 D34 -2.89780 -0.00043 0.00000 -0.00354 -0.00356 -2.90136 D35 -3.06380 -0.00015 0.00000 0.00407 0.00409 -3.05972 D36 -0.30121 -0.00032 0.00000 0.01761 0.01763 -0.28358 D37 1.12633 -0.00035 0.00000 0.00689 0.00689 1.13322 D38 -0.61040 -0.00013 0.00000 0.01158 0.01158 -0.59881 D39 3.07195 -0.00015 0.00000 0.00533 0.00533 3.07728 D40 -1.63590 -0.00019 0.00000 -0.00682 -0.00682 -1.64272 D41 2.91056 0.00003 0.00000 -0.00213 -0.00213 2.90843 D42 0.30971 0.00000 0.00000 -0.00838 -0.00838 0.30133 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.013219 0.001800 NO RMS Displacement 0.004245 0.001200 NO Predicted change in Energy=-2.773990D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865870 -2.170143 1.537929 2 6 0 -0.603599 -2.002351 0.191846 3 6 0 -0.687917 -0.761528 -0.408578 4 6 0 0.869611 0.355042 0.545317 5 6 0 1.417119 -0.553726 1.429418 6 6 0 0.687050 -1.056877 2.489002 7 1 0 -0.734373 -3.135991 1.988519 8 1 0 -0.013122 -2.756284 -0.300565 9 1 0 2.273959 -1.116709 1.100138 10 1 0 -0.029503 -0.418721 2.972177 11 1 0 1.120235 -1.806449 3.124358 12 1 0 -1.621436 -1.559956 1.997211 13 1 0 -0.404762 -0.651555 -1.438587 14 1 0 -1.435424 -0.067806 -0.070798 15 1 0 0.167966 1.081642 0.911185 16 1 0 1.437389 0.669057 -0.310377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381622 0.000000 3 C 2.409306 1.381036 0.000000 4 C 3.220829 2.802248 2.140687 0.000000 5 C 2.799397 2.777301 2.802248 1.381036 0.000000 6 C 2.134353 2.799397 3.220829 2.409306 1.381622 7 H 1.073865 2.128445 3.374361 4.104012 3.407287 8 H 2.109692 1.076823 2.108570 3.342916 3.144788 9 H 3.340645 3.144788 3.342916 2.108570 1.076823 10 H 2.413308 3.250801 3.461290 2.701252 2.119209 11 H 2.567809 3.407287 4.104012 3.374361 2.128445 12 H 1.074313 2.119209 2.701252 3.461290 3.250801 13 H 3.373185 2.126616 1.073866 2.563814 3.399158 14 H 2.707807 2.122116 1.074296 2.423135 3.259412 15 H 3.469255 3.259412 2.423135 1.074296 2.122116 16 H 4.096620 3.399158 2.563814 1.073866 2.126616 6 7 8 9 10 6 C 0.000000 7 H 2.567809 0.000000 8 H 3.340645 2.429874 0.000000 9 H 2.109692 3.730520 3.143392 0.000000 10 H 1.074313 2.974555 4.021854 3.049205 0.000000 11 H 1.073865 2.548996 3.730520 2.429874 1.808548 12 H 2.413308 1.808548 3.049205 4.021854 2.187973 13 H 4.096620 4.245718 2.424533 3.719817 4.432817 14 H 3.469255 3.761120 3.050189 4.028747 3.370378 15 H 2.707807 4.445592 4.028747 3.050189 2.556906 16 H 3.373185 4.947713 3.719817 2.424533 3.756353 11 12 13 14 15 11 H 0.000000 12 H 2.974555 0.000000 13 H 4.947713 3.756353 0.000000 14 H 4.445592 2.556906 1.809385 0.000000 15 H 3.761120 3.370378 2.975469 2.203719 0.000000 16 H 4.245718 4.432817 2.531875 2.975469 1.809385 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 -0.179335 1.204866 1.067177 2 6 0 0.416107 0.000298 1.388650 3 6 0 -0.179335 -1.204438 1.070344 4 6 0 -0.179335 -1.204438 -1.070344 5 6 0 0.416107 0.000298 -1.388650 6 6 0 -0.179335 1.204866 -1.067177 7 1 0 0.335558 2.124153 1.274498 8 1 0 1.477258 -0.000107 1.571696 9 1 0 1.477258 -0.000107 -1.571696 10 1 0 -1.251020 1.275017 -1.093986 11 1 0 0.335558 2.124153 -1.274498 12 1 0 -1.251020 1.275017 1.093986 13 1 0 0.343962 -2.121548 1.265938 14 1 0 -1.250373 -1.281877 1.101859 15 1 0 -1.250373 -1.281877 -1.101859 16 1 0 0.343962 -2.121548 -1.265938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5416502 3.7626379 2.3853892 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 228.9427602468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973895 0.000000 0.000000 -0.226999 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) = -231.602762221 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 0.000332659 -0.000424264 0.000725261 2 6 -0.001241807 0.000588238 -0.000602824 3 6 0.000652485 -0.000827771 -0.001007855 4 6 0.001243466 -0.000404105 -0.000645914 5 6 0.000017373 0.001490927 0.000168350 6 6 -0.000167804 -0.000783039 0.000418756 7 1 -0.000057452 -0.000090696 0.000053777 8 1 0.000234870 0.000562743 0.000500466 9 1 -0.000765441 -0.000154366 -0.000112166 10 1 0.000120325 0.000004243 0.000093390 11 1 0.000037344 -0.000022738 0.000111834 12 1 -0.000070847 -0.000132805 -0.000023692 13 1 -0.000677430 -0.000007843 -0.000283800 14 1 0.000377527 0.000009804 0.000363074 15 1 -0.000265049 -0.000450851 -0.000030467 16 1 0.000229779 0.000642522 0.000271812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490927 RMS 0.000527130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001075903 RMS 0.000310923 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 --- -0.22618 0.00584 0.01021 0.01400 0.01453 Eigenvalues --- 0.01979 0.04095 0.04467 0.05272 0.06256 Eigenvalues --- 0.06274 0.06419 0.06597 0.06763 0.07345 Eigenvalues --- 0.07867 0.08203 0.08277 0.08288 0.08666 Eigenvalues --- 0.09701 0.10056 0.14996 0.15010 0.15912 Eigenvalues --- 0.17267 0.19221 0.28434 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34461 Eigenvalues --- 0.34489 0.34598 0.37266 0.38512 0.40689 Eigenvalues --- 0.41793 0.471991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.63210 -0.52385 -0.17391 -0.17391 0.17210 R5 D4 D42 A25 A1 1 0.17210 0.14051 -0.14051 -0.11922 -0.11922 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05335 -0.17391 -0.00055 -0.22618 2 R2 -0.58143 0.63210 0.00000 0.00584 3 R3 0.00418 0.00369 -0.00002 0.01021 4 R4 0.00309 0.00236 0.00000 0.01400 5 R5 -0.05303 0.17210 0.00031 0.01453 6 R6 0.00007 -0.02001 0.00000 0.01979 7 R7 0.58427 -0.52385 0.00000 0.04095 8 R8 -0.00401 0.00644 0.00040 0.04467 9 R9 -0.00293 0.00253 0.00000 0.05272 10 R10 -0.05303 0.17210 0.00000 0.06256 11 R11 -0.00293 0.00253 -0.00009 0.06274 12 R12 -0.00401 0.00644 0.00000 0.06419 13 R13 0.05335 -0.17391 0.00000 0.06597 14 R14 0.00007 -0.02001 -0.00024 0.06763 15 R15 0.00309 0.00236 -0.00013 0.07345 16 R16 0.00418 0.00369 0.00000 0.07867 17 A1 0.10899 -0.11922 0.00023 0.08203 18 A2 -0.04472 0.04236 0.00000 0.08277 19 A3 -0.01474 0.03079 0.00011 0.08288 20 A4 0.04287 -0.00494 0.00000 0.08666 21 A5 0.00155 -0.05226 -0.00008 0.09701 22 A6 -0.02105 0.01852 0.00000 0.10056 23 A7 0.00025 0.05465 0.00000 0.14996 24 A8 -0.00694 -0.02390 0.00006 0.15010 25 A9 0.00698 -0.01799 0.00000 0.15912 26 A10 -0.11083 0.07683 -0.00042 0.17267 27 A11 0.04349 -0.03839 0.00000 0.19221 28 A12 0.01458 -0.00484 0.00173 0.28434 29 A13 -0.04294 0.00602 -0.00005 0.34424 30 A14 0.00074 0.01827 0.00000 0.34437 31 A15 0.02072 -0.00794 0.00000 0.34437 32 A16 -0.11083 0.07683 0.00003 0.34440 33 A17 0.00074 0.01827 0.00000 0.34441 34 A18 -0.04294 0.00602 0.00000 0.34441 35 A19 0.01458 -0.00484 -0.00022 0.34461 36 A20 0.04349 -0.03839 0.00006 0.34489 37 A21 0.02072 -0.00794 0.00000 0.34598 38 A22 0.00025 0.05465 -0.00132 0.37266 39 A23 0.00698 -0.01799 0.00000 0.38512 40 A24 -0.00694 -0.02390 0.00000 0.40689 41 A25 0.10899 -0.11922 0.00153 0.41793 42 A26 0.00155 -0.05226 -0.00069 0.47199 43 A27 0.04287 -0.00494 0.000001000.00000 44 A28 -0.01474 0.03079 0.000001000.00000 45 A29 -0.04472 0.04236 0.000001000.00000 46 A30 -0.02105 0.01852 0.000001000.00000 47 D1 -0.05764 0.03578 0.000001000.00000 48 D2 -0.05539 0.07060 0.000001000.00000 49 D3 -0.16649 0.10569 0.000001000.00000 50 D4 -0.16423 0.14051 0.000001000.00000 51 D5 0.00413 -0.08700 0.000001000.00000 52 D6 0.00639 -0.05218 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00332 -0.00306 0.000001000.00000 55 D9 -0.01272 0.00333 0.000001000.00000 56 D10 0.01272 -0.00333 0.000001000.00000 57 D11 0.01604 -0.00640 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00332 0.00306 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01604 0.00640 0.000001000.00000 62 D16 -0.05405 0.06390 0.000001000.00000 63 D17 -0.16389 0.10679 0.000001000.00000 64 D18 0.00713 -0.00265 0.000001000.00000 65 D19 -0.05351 0.03029 0.000001000.00000 66 D20 -0.16335 0.07318 0.000001000.00000 67 D21 0.00767 -0.03626 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00378 -0.01359 0.000001000.00000 70 D24 -0.01239 -0.01020 0.000001000.00000 71 D25 0.01239 0.01020 0.000001000.00000 72 D26 0.01618 -0.00340 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00378 0.01359 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01618 0.00340 0.000001000.00000 77 D31 0.05405 -0.06390 0.000001000.00000 78 D32 0.05351 -0.03029 0.000001000.00000 79 D33 -0.00713 0.00265 0.000001000.00000 80 D34 -0.00767 0.03626 0.000001000.00000 81 D35 0.16389 -0.10679 0.000001000.00000 82 D36 0.16335 -0.07318 0.000001000.00000 83 D37 0.05764 -0.03578 0.000001000.00000 84 D38 -0.00413 0.08700 0.000001000.00000 85 D39 0.16649 -0.10569 0.000001000.00000 86 D40 0.05539 -0.07060 0.000001000.00000 87 D41 -0.00639 0.05218 0.000001000.00000 88 D42 0.16423 -0.14051 0.000001000.00000 RFO step: Lambda0=1.320023139D-06 Lambda=-3.53311977D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00257150 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 ClnCor: largest displacement from symmetrization is 1.96D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61089 0.00076 0.00000 0.00101 0.00101 2.61190 R2 4.03334 -0.00008 0.00000 0.00315 0.00315 4.03649 R3 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 R4 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R5 2.60978 -0.00020 0.00000 0.00009 0.00009 2.60986 R6 2.03490 -0.00049 0.00000 -0.00071 -0.00071 2.03419 R7 4.04531 0.00069 0.00000 0.00347 0.00347 4.04878 R8 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R9 2.03013 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R10 2.60978 -0.00020 0.00000 0.00009 0.00009 2.60986 R11 2.03013 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R12 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R13 2.61089 0.00076 0.00000 0.00101 0.00101 2.61190 R14 2.03490 -0.00049 0.00000 -0.00071 -0.00071 2.03419 R15 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R16 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 A1 1.80563 -0.00012 0.00000 -0.00214 -0.00214 1.80349 A2 2.08839 0.00002 0.00000 0.00086 0.00086 2.08925 A3 2.07264 0.00000 0.00000 0.00054 0.00054 2.07318 A4 1.76508 0.00015 0.00000 -0.00206 -0.00206 1.76302 A5 1.59575 0.00003 0.00000 0.00071 0.00071 1.59647 A6 2.00158 -0.00005 0.00000 0.00045 0.00045 2.00203 A7 2.11894 0.00108 0.00000 0.00286 0.00286 2.12180 A8 2.05396 -0.00054 0.00000 -0.00173 -0.00173 2.05222 A9 2.05300 -0.00057 0.00000 -0.00138 -0.00138 2.05162 A10 1.80337 -0.00018 0.00000 -0.00212 -0.00212 1.80125 A11 2.08624 0.00013 0.00000 0.00212 0.00212 2.08836 A12 2.07827 -0.00013 0.00000 -0.00107 -0.00107 2.07719 A13 1.75396 0.00050 0.00000 0.00189 0.00189 1.75585 A14 1.60014 -0.00027 0.00000 -0.00221 -0.00222 1.59792 A15 2.00305 -0.00003 0.00000 0.00009 0.00009 2.00314 A16 1.80337 -0.00018 0.00000 -0.00212 -0.00212 1.80125 A17 1.60014 -0.00027 0.00000 -0.00221 -0.00222 1.59792 A18 1.75396 0.00050 0.00000 0.00189 0.00189 1.75585 A19 2.07827 -0.00013 0.00000 -0.00107 -0.00107 2.07719 A20 2.08624 0.00013 0.00000 0.00212 0.00212 2.08836 A21 2.00305 -0.00003 0.00000 0.00009 0.00009 2.00314 A22 2.11894 0.00108 0.00000 0.00286 0.00286 2.12180 A23 2.05300 -0.00057 0.00000 -0.00138 -0.00138 2.05162 A24 2.05396 -0.00054 0.00000 -0.00173 -0.00173 2.05222 A25 1.80563 -0.00012 0.00000 -0.00214 -0.00214 1.80349 A26 1.59575 0.00003 0.00000 0.00071 0.00071 1.59647 A27 1.76508 0.00015 0.00000 -0.00206 -0.00206 1.76302 A28 2.07264 0.00000 0.00000 0.00054 0.00054 2.07318 A29 2.08839 0.00002 0.00000 0.00086 0.00086 2.08925 A30 2.00158 -0.00005 0.00000 0.00045 0.00045 2.00203 D1 -1.13322 0.00026 0.00000 -0.00285 -0.00286 -1.13608 D2 1.64272 0.00002 0.00000 -0.00396 -0.00396 1.63876 D3 -3.07728 0.00015 0.00000 0.00081 0.00081 -3.07647 D4 -0.30133 -0.00010 0.00000 -0.00030 -0.00030 -0.30163 D5 0.59881 0.00023 0.00000 -0.00310 -0.00310 0.59571 D6 -2.90843 -0.00002 0.00000 -0.00421 -0.00421 -2.91264 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09526 -0.00001 0.00000 0.00041 0.00041 2.09566 D9 -2.17193 -0.00004 0.00000 0.00078 0.00078 -2.17115 D10 2.17193 0.00004 0.00000 -0.00078 -0.00078 2.17115 D11 -2.01600 0.00003 0.00000 -0.00037 -0.00037 -2.01637 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09526 0.00001 0.00000 -0.00041 -0.00041 -2.09566 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01600 -0.00003 0.00000 0.00037 0.00037 2.01637 D16 1.13208 -0.00030 0.00000 0.00287 0.00287 1.13495 D17 3.05972 0.00026 0.00000 0.00473 0.00473 3.06445 D18 -0.60569 0.00018 0.00000 0.00714 0.00714 -0.59855 D19 -1.64406 -0.00006 0.00000 0.00405 0.00405 -1.64001 D20 0.28358 0.00049 0.00000 0.00591 0.00591 0.28949 D21 2.90136 0.00042 0.00000 0.00832 0.00832 2.90968 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10201 0.00025 0.00000 0.00213 0.00212 -2.09989 D24 2.16404 0.00028 0.00000 0.00229 0.00229 2.16633 D25 -2.16404 -0.00028 0.00000 -0.00229 -0.00229 -2.16633 D26 2.01714 -0.00003 0.00000 -0.00016 -0.00017 2.01697 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10201 -0.00025 0.00000 -0.00213 -0.00212 2.09989 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01714 0.00003 0.00000 0.00016 0.00017 -2.01697 D31 -1.13208 0.00030 0.00000 -0.00287 -0.00287 -1.13495 D32 1.64406 0.00006 0.00000 -0.00405 -0.00405 1.64001 D33 0.60569 -0.00018 0.00000 -0.00714 -0.00714 0.59855 D34 -2.90136 -0.00042 0.00000 -0.00832 -0.00832 -2.90968 D35 -3.05972 -0.00026 0.00000 -0.00473 -0.00473 -3.06445 D36 -0.28358 -0.00049 0.00000 -0.00591 -0.00591 -0.28949 D37 1.13322 -0.00026 0.00000 0.00285 0.00286 1.13608 D38 -0.59881 -0.00023 0.00000 0.00310 0.00310 -0.59571 D39 3.07728 -0.00015 0.00000 -0.00081 -0.00081 3.07647 D40 -1.64272 -0.00002 0.00000 0.00396 0.00396 -1.63876 D41 2.90843 0.00002 0.00000 0.00421 0.00421 2.91264 D42 0.30133 0.00010 0.00000 0.00030 0.00030 0.30163 Item Value Threshold Converged? Maximum Force 0.001076 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.009782 0.001800 NO RMS Displacement 0.002572 0.001200 NO Predicted change in Energy=-1.701091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866993 -2.170731 1.538581 2 6 0 -0.602380 -2.001056 0.192643 3 6 0 -0.688005 -0.761567 -0.410450 4 6 0 0.870860 0.355961 0.544264 5 6 0 1.415549 -0.554431 1.428506 6 6 0 0.687139 -1.056596 2.490396 7 1 0 -0.733182 -3.136115 1.989688 8 1 0 -0.007945 -2.753047 -0.297147 9 1 0 2.268981 -1.120751 1.097338 10 1 0 -0.028832 -0.418445 2.974337 11 1 0 1.119501 -1.807952 3.124348 12 1 0 -1.623086 -1.561343 1.997950 13 1 0 -0.407151 -0.651634 -1.441173 14 1 0 -1.433825 -0.067300 -0.070703 15 1 0 0.167426 1.080615 0.909970 16 1 0 1.439266 0.672036 -0.310350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382158 0.000000 3 C 2.411742 1.381081 0.000000 4 C 3.223813 2.801714 2.142524 0.000000 5 C 2.799024 2.773466 2.801714 1.381081 0.000000 6 C 2.136019 2.799024 3.223813 2.411742 1.382158 7 H 1.073950 2.129516 3.376563 4.105703 3.405445 8 H 2.108779 1.076446 2.107441 3.338592 3.136578 9 H 3.336388 3.136578 3.338592 2.107441 1.076446 10 H 2.415453 3.251375 3.465404 2.704516 2.119981 11 H 2.567571 3.405445 4.105703 3.376563 2.129516 12 H 1.074267 2.119981 2.704516 3.465404 3.251375 13 H 3.376099 2.128005 1.073943 2.567201 3.400991 14 H 2.708416 2.121336 1.074096 2.422582 3.256356 15 H 3.469355 3.256356 2.422582 1.074096 2.121336 16 H 4.101061 3.400991 2.567201 1.073943 2.128005 6 7 8 9 10 6 C 0.000000 7 H 2.567571 0.000000 8 H 3.336388 2.429469 0.000000 9 H 2.108779 3.724374 3.129436 0.000000 10 H 1.074267 2.975125 4.019130 3.048984 0.000000 11 H 1.073950 2.546351 3.724374 2.429469 1.808840 12 H 2.415453 1.808840 3.048984 4.019130 2.191163 13 H 4.101061 4.248499 2.425716 3.718304 4.437818 14 H 3.469355 3.762145 3.049204 4.023039 3.371880 15 H 2.708416 4.444962 4.023039 3.049204 2.558771 16 H 3.376099 4.950931 3.718304 2.425716 3.759472 11 12 13 14 15 11 H 0.000000 12 H 2.975125 0.000000 13 H 4.950931 3.759472 0.000000 14 H 4.444962 2.558771 1.809336 0.000000 15 H 3.762145 3.371880 2.976357 2.200780 0.000000 16 H 4.248499 4.437818 2.537739 2.976357 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 -0.179264 1.206080 1.068009 2 6 0 0.415879 0.000021 1.386733 3 6 0 -0.179264 -1.205660 1.071262 4 6 0 -0.179264 -1.205660 -1.071262 5 6 0 0.415879 0.000021 -1.386733 6 6 0 -0.179264 1.206080 -1.068009 7 1 0 0.337229 2.125052 1.273175 8 1 0 1.477509 -0.000292 1.564718 9 1 0 1.477509 -0.000292 -1.564718 10 1 0 -1.250806 1.277405 -1.095581 11 1 0 0.337229 2.125052 -1.273175 12 1 0 -1.250806 1.277405 1.095581 13 1 0 0.342255 -2.123442 1.268869 14 1 0 -1.250294 -1.281362 1.100390 15 1 0 -1.250294 -1.281362 -1.100390 16 1 0 0.342255 -2.123442 -1.268869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347781 3.7648544 2.3842503 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 228.9017059873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000167 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) = -231.602784327 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 0.000755825 0.000193901 0.000298625 2 6 -0.001484303 0.000412274 -0.000569015 3 6 0.000435560 -0.001075141 -0.000357662 4 6 0.001022365 -0.000654468 0.000001722 5 6 0.000143256 0.001579048 0.000427770 6 6 -0.000385217 -0.000624096 -0.000400197 7 1 -0.000117106 -0.000046266 -0.000132413 8 1 0.000209745 0.000230698 0.000251480 9 1 -0.000350491 -0.000170928 -0.000091632 10 1 0.000147132 0.000058777 0.000141633 11 1 0.000127857 0.000129344 0.000017613 12 1 -0.000145096 -0.000150716 -0.000037339 13 1 -0.000468363 -0.000133065 -0.000104158 14 1 0.000139003 0.000084608 0.000237246 15 1 -0.000226222 -0.000177217 0.000013567 16 1 0.000196055 0.000343247 0.000302759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579048 RMS 0.000476017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925541 RMS 0.000220440 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 --- -0.22592 0.00584 0.01404 0.01411 0.01564 Eigenvalues --- 0.01979 0.04081 0.04128 0.05267 0.06264 Eigenvalues --- 0.06278 0.06413 0.06588 0.06766 0.07317 Eigenvalues --- 0.07866 0.08114 0.08271 0.08287 0.08664 Eigenvalues --- 0.09688 0.10052 0.14997 0.15011 0.15879 Eigenvalues --- 0.17938 0.19222 0.27488 0.34422 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34477 Eigenvalues --- 0.34498 0.34598 0.37125 0.38504 0.40693 Eigenvalues --- 0.41663 0.469701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.59953 -0.56598 0.17656 0.17656 -0.17425 R1 D42 D4 A25 A1 1 -0.17425 -0.13745 0.13745 -0.10831 -0.10831 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05333 -0.17425 -0.00084 -0.22592 2 R2 -0.58170 0.59953 0.00000 0.00584 3 R3 0.00417 0.00380 0.00000 0.01404 4 R4 0.00308 0.00243 0.00032 0.01411 5 R5 -0.05306 0.17656 0.00020 0.01564 6 R6 0.00006 -0.01832 0.00000 0.01979 7 R7 0.58404 -0.56598 0.00000 0.04081 8 R8 -0.00402 0.00680 0.00023 0.04128 9 R9 -0.00294 0.00342 0.00000 0.05267 10 R10 -0.05306 0.17656 0.00000 0.06264 11 R11 -0.00294 0.00342 -0.00001 0.06278 12 R12 -0.00402 0.00680 0.00000 0.06413 13 R13 0.05333 -0.17425 0.00000 0.06588 14 R14 0.00006 -0.01832 -0.00006 0.06766 15 R15 0.00308 0.00243 -0.00009 0.07317 16 R16 0.00417 0.00380 0.00000 0.07866 17 A1 0.10913 -0.10831 0.00015 0.08114 18 A2 -0.04437 0.03877 0.00000 0.08271 19 A3 -0.01459 0.02712 0.00001 0.08287 20 A4 0.04290 0.00586 0.00000 0.08664 21 A5 0.00128 -0.05353 -0.00004 0.09688 22 A6 -0.02093 0.01434 0.00001 0.10052 23 A7 0.00018 0.04543 0.00000 0.14997 24 A8 -0.00692 -0.01870 0.00002 0.15011 25 A9 0.00697 -0.01515 0.00000 0.15879 26 A10 -0.11064 0.08933 -0.00056 0.17938 27 A11 0.04350 -0.04730 0.00000 0.19222 28 A12 0.01428 -0.00289 0.00097 0.27488 29 A13 -0.04284 0.00068 0.00000 0.34422 30 A14 0.00053 0.03155 0.00000 0.34437 31 A15 0.02061 -0.01070 0.00000 0.34437 32 A16 -0.11064 0.08933 -0.00001 0.34440 33 A17 0.00053 0.03155 0.00000 0.34441 34 A18 -0.04284 0.00068 0.00000 0.34441 35 A19 0.01428 -0.00289 0.00004 0.34477 36 A20 0.04350 -0.04730 -0.00006 0.34498 37 A21 0.02061 -0.01070 0.00000 0.34598 38 A22 0.00018 0.04543 -0.00044 0.37125 39 A23 0.00697 -0.01515 0.00000 0.38504 40 A24 -0.00692 -0.01870 0.00000 0.40693 41 A25 0.10913 -0.10831 0.00060 0.41663 42 A26 0.00128 -0.05353 -0.00123 0.46970 43 A27 0.04290 0.00586 0.000001000.00000 44 A28 -0.01459 0.02712 0.000001000.00000 45 A29 -0.04437 0.03877 0.000001000.00000 46 A30 -0.02093 0.01434 0.000001000.00000 47 D1 -0.05721 0.05519 0.000001000.00000 48 D2 -0.05511 0.08696 0.000001000.00000 49 D3 -0.16634 0.10568 0.000001000.00000 50 D4 -0.16424 0.13745 0.000001000.00000 51 D5 0.00444 -0.06390 0.000001000.00000 52 D6 0.00654 -0.03213 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00339 -0.00530 0.000001000.00000 55 D9 -0.01258 -0.00207 0.000001000.00000 56 D10 0.01258 0.00207 0.000001000.00000 57 D11 0.01597 -0.00322 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00339 0.00530 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01597 0.00322 0.000001000.00000 62 D16 -0.05423 0.04509 0.000001000.00000 63 D17 -0.16421 0.08615 0.000001000.00000 64 D18 0.00688 -0.04514 0.000001000.00000 65 D19 -0.05354 0.01404 0.000001000.00000 66 D20 -0.16352 0.05511 0.000001000.00000 67 D21 0.00757 -0.07619 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00363 -0.02113 0.000001000.00000 70 D24 -0.01247 -0.01721 0.000001000.00000 71 D25 0.01247 0.01721 0.000001000.00000 72 D26 0.01610 -0.00392 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00363 0.02113 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01610 0.00392 0.000001000.00000 77 D31 0.05423 -0.04509 0.000001000.00000 78 D32 0.05354 -0.01404 0.000001000.00000 79 D33 -0.00688 0.04514 0.000001000.00000 80 D34 -0.00757 0.07619 0.000001000.00000 81 D35 0.16421 -0.08615 0.000001000.00000 82 D36 0.16352 -0.05511 0.000001000.00000 83 D37 0.05721 -0.05519 0.000001000.00000 84 D38 -0.00444 0.06390 0.000001000.00000 85 D39 0.16634 -0.10568 0.000001000.00000 86 D40 0.05511 -0.08696 0.000001000.00000 87 D41 -0.00654 0.03213 0.000001000.00000 88 D42 0.16424 -0.13745 0.000001000.00000 RFO step: Lambda0=3.144425872D-06 Lambda=-2.13826001D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217972 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 ClnCor: largest displacement from symmetrization is 6.30D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61190 0.00003 0.00000 -0.00137 -0.00137 2.61053 R2 4.03649 0.00000 0.00000 0.00992 0.00992 4.04641 R3 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 R4 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 R5 2.60986 -0.00071 0.00000 -0.00080 -0.00080 2.60907 R6 2.03419 -0.00016 0.00000 0.00012 0.00012 2.03431 R7 4.04878 0.00093 0.00000 0.00486 0.00486 4.05364 R8 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R9 2.02975 0.00003 0.00000 0.00024 0.00024 2.02999 R10 2.60986 -0.00071 0.00000 -0.00080 -0.00080 2.60907 R11 2.02975 0.00003 0.00000 0.00024 0.00024 2.02999 R12 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R13 2.61190 0.00003 0.00000 -0.00137 -0.00137 2.61053 R14 2.03419 -0.00016 0.00000 0.00012 0.00012 2.03431 R15 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 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 -0.00027 -0.00028 2.08897 A3 2.07318 0.00000 0.00000 0.00119 0.00119 2.07437 A4 1.76302 0.00017 0.00000 -0.00178 -0.00178 1.76124 A5 1.59647 -0.00005 0.00000 -0.00059 -0.00059 1.59588 A6 2.00203 0.00000 0.00000 0.00098 0.00097 2.00300 A7 2.12180 0.00031 0.00000 0.00048 0.00048 2.12228 A8 2.05222 -0.00020 0.00000 -0.00102 -0.00102 2.05121 A9 2.05162 -0.00018 0.00000 -0.00020 -0.00020 2.05142 A10 1.80125 0.00003 0.00000 -0.00025 -0.00025 1.80101 A11 2.08836 -0.00003 0.00000 0.00080 0.00080 2.08916 A12 2.07719 -0.00006 0.00000 -0.00076 -0.00076 2.07643 A13 1.75585 0.00040 0.00000 0.00306 0.00305 1.75891 A14 1.59792 -0.00029 0.00000 -0.00384 -0.00384 1.59408 A15 2.00314 0.00002 0.00000 0.00037 0.00037 2.00352 A16 1.80125 0.00003 0.00000 -0.00025 -0.00025 1.80101 A17 1.59792 -0.00029 0.00000 -0.00384 -0.00384 1.59408 A18 1.75585 0.00040 0.00000 0.00306 0.00305 1.75891 A19 2.07719 -0.00006 0.00000 -0.00076 -0.00076 2.07643 A20 2.08836 -0.00003 0.00000 0.00080 0.00080 2.08916 A21 2.00314 0.00002 0.00000 0.00037 0.00037 2.00352 A22 2.12180 0.00031 0.00000 0.00048 0.00048 2.12228 A23 2.05162 -0.00018 0.00000 -0.00020 -0.00020 2.05142 A24 2.05222 -0.00020 0.00000 -0.00102 -0.00102 2.05121 A25 1.80349 0.00014 0.00000 -0.00119 -0.00119 1.80230 A26 1.59647 -0.00005 0.00000 -0.00059 -0.00059 1.59588 A27 1.76302 0.00017 0.00000 -0.00178 -0.00178 1.76124 A28 2.07318 0.00000 0.00000 0.00119 0.00119 2.07437 A29 2.08925 -0.00013 0.00000 -0.00027 -0.00028 2.08897 A30 2.00203 0.00000 0.00000 0.00098 0.00097 2.00300 D1 -1.13608 0.00032 0.00000 -0.00099 -0.00099 -1.13707 D2 1.63876 0.00005 0.00000 -0.00329 -0.00329 1.63547 D3 -3.07647 0.00007 0.00000 0.00219 0.00219 -3.07428 D4 -0.30163 -0.00020 0.00000 -0.00011 -0.00011 -0.30174 D5 0.59571 0.00034 0.00000 -0.00201 -0.00201 0.59370 D6 -2.91264 0.00007 0.00000 -0.00430 -0.00430 -2.91694 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09566 0.00001 0.00000 0.00087 0.00087 2.09654 D9 -2.17115 0.00001 0.00000 0.00152 0.00152 -2.16963 D10 2.17115 -0.00001 0.00000 -0.00152 -0.00152 2.16963 D11 -2.01637 0.00000 0.00000 -0.00065 -0.00065 -2.01702 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09566 -0.00001 0.00000 -0.00087 -0.00087 -2.09654 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01637 0.00000 0.00000 0.00065 0.00065 2.01702 D16 1.13495 -0.00038 0.00000 0.00147 0.00147 1.13642 D17 3.06445 0.00012 0.00000 0.00547 0.00547 3.06992 D18 -0.59855 -0.00003 0.00000 0.00644 0.00644 -0.59212 D19 -1.64001 -0.00011 0.00000 0.00393 0.00393 -1.63608 D20 0.28949 0.00039 0.00000 0.00793 0.00793 0.29742 D21 2.90968 0.00024 0.00000 0.00889 0.00889 2.91857 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09989 0.00014 0.00000 0.00194 0.00193 -2.09795 D24 2.16633 0.00014 0.00000 0.00204 0.00204 2.16837 D25 -2.16633 -0.00014 0.00000 -0.00204 -0.00204 -2.16837 D26 2.01697 0.00000 0.00000 -0.00010 -0.00011 2.01686 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09989 -0.00014 0.00000 -0.00194 -0.00193 2.09795 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01697 0.00000 0.00000 0.00010 0.00011 -2.01686 D31 -1.13495 0.00038 0.00000 -0.00147 -0.00147 -1.13642 D32 1.64001 0.00011 0.00000 -0.00393 -0.00393 1.63608 D33 0.59855 0.00003 0.00000 -0.00644 -0.00644 0.59212 D34 -2.90968 -0.00024 0.00000 -0.00889 -0.00889 -2.91857 D35 -3.06445 -0.00012 0.00000 -0.00547 -0.00547 -3.06992 D36 -0.28949 -0.00039 0.00000 -0.00793 -0.00793 -0.29742 D37 1.13608 -0.00032 0.00000 0.00099 0.00099 1.13707 D38 -0.59571 -0.00034 0.00000 0.00201 0.00201 -0.59370 D39 3.07647 -0.00007 0.00000 -0.00219 -0.00219 3.07428 D40 -1.63876 -0.00005 0.00000 0.00329 0.00329 -1.63547 D41 2.91264 -0.00007 0.00000 0.00430 0.00430 2.91694 D42 0.30163 0.00020 0.00000 0.00011 0.00011 0.30174 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.007450 0.001800 NO RMS Displacement 0.002180 0.001200 NO Predicted change in Energy=-9.126285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869261 -2.171304 1.537062 2 6 0 -0.602987 -2.001487 0.192214 3 6 0 -0.688415 -0.762687 -0.411353 4 6 0 0.872319 0.356182 0.544506 5 6 0 1.416189 -0.553968 1.428842 6 6 0 0.688692 -1.054429 2.491217 7 1 0 -0.733412 -3.136139 1.988459 8 1 0 -0.005402 -2.752523 -0.295337 9 1 0 2.267260 -1.123284 1.096536 10 1 0 -0.027772 -0.416740 2.975095 11 1 0 1.120330 -1.807218 3.123768 12 1 0 -1.624934 -1.561723 1.996927 13 1 0 -0.411093 -0.653219 -1.442946 14 1 0 -1.431585 -0.066953 -0.068408 15 1 0 0.165543 1.078006 0.909740 16 1 0 1.441850 0.675130 -0.308126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.411064 1.380658 0.000000 4 C 3.225903 2.803434 2.145094 0.000000 5 C 2.801922 2.775182 2.803434 1.380658 0.000000 6 C 2.141270 2.801922 3.225903 2.411064 1.381432 7 H 1.073835 2.128601 3.375559 4.106054 3.406107 8 H 2.107547 1.076508 2.106992 3.337631 3.134862 9 H 3.336192 3.134862 3.337631 2.106992 1.076508 10 H 2.419614 3.253724 3.467587 2.704688 2.120084 11 H 2.570732 3.406107 4.106054 3.375559 2.128601 12 H 1.074294 2.120084 2.704688 3.467587 3.253724 13 H 3.375640 2.128003 1.073813 2.572159 3.405286 14 H 2.705926 2.120594 1.074225 2.421297 3.254037 15 H 3.467328 3.254037 2.421297 1.074225 2.120594 16 H 4.104648 3.405286 2.572159 1.073813 2.128003 6 7 8 9 10 6 C 0.000000 7 H 2.570732 0.000000 8 H 3.336192 2.427526 0.000000 9 H 2.107547 3.721713 3.123576 0.000000 10 H 1.074294 2.977669 4.018968 3.048830 0.000000 11 H 1.073835 2.547806 3.721713 2.427526 1.809329 12 H 2.419614 1.809329 3.048830 4.018968 2.195159 13 H 4.104648 4.247743 2.426658 3.720686 4.440939 14 H 3.467328 3.760060 3.049227 4.019252 3.369858 15 H 2.705926 4.441934 4.019252 3.049227 2.556820 16 H 3.375640 4.952963 3.720686 2.426658 3.759190 11 12 13 14 15 11 H 0.000000 12 H 2.977669 0.000000 13 H 4.952963 3.759190 0.000000 14 H 4.441934 2.556820 1.809548 0.000000 15 H 3.760060 3.369858 2.977377 2.195112 0.000000 16 H 4.247743 4.440939 2.546708 2.977377 1.809548 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 -0.179223 1.205637 1.070635 2 6 0 0.415860 -0.000087 1.387591 3 6 0 -0.179223 -1.205426 1.072547 4 6 0 -0.179223 -1.205426 -1.072547 5 6 0 0.415860 -0.000087 -1.387591 6 6 0 -0.179223 1.205637 -1.070635 7 1 0 0.338729 2.124076 1.273903 8 1 0 1.478180 0.000010 1.561788 9 1 0 1.478180 0.000010 -1.561788 10 1 0 -1.250750 1.277826 -1.097579 11 1 0 0.338729 2.124076 -1.273903 12 1 0 -1.250750 1.277826 1.097579 13 1 0 0.339991 -2.123667 1.273354 14 1 0 -1.250633 -1.278994 1.097556 15 1 0 -1.250633 -1.278994 -1.097556 16 1 0 0.339991 -2.123667 -1.273354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369129 3.7574155 2.3819260 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 228.8564160604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000163 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) = -231.602792576 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000788098 0.000182897 0.000644428 2 6 -0.000855383 0.000158325 -0.000414643 3 6 0.000398215 -0.000273597 -0.000245371 4 6 0.000343369 -0.000312915 -0.000278960 5 6 0.000198954 0.000914164 0.000231077 6 6 -0.000602989 -0.000814354 -0.000207532 7 1 -0.000172975 -0.000075125 -0.000027565 8 1 -0.000063681 0.000148660 0.000082954 9 1 -0.000162882 0.000077544 0.000022199 10 1 0.000157339 0.000002682 0.000103431 11 1 0.000085058 0.000109854 0.000130465 12 1 -0.000078347 -0.000166278 -0.000040913 13 1 -0.000231289 -0.000029757 -0.000103365 14 1 -0.000004362 -0.000102642 -0.000030094 15 1 0.000097676 -0.000029492 0.000032398 16 1 0.000103199 0.000210034 0.000101490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914164 RMS 0.000321033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508666 RMS 0.000152908 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 --- -0.22012 0.00584 0.01406 0.01544 0.01981 Eigenvalues --- 0.02664 0.03794 0.04073 0.05261 0.06241 Eigenvalues --- 0.06274 0.06411 0.06580 0.06688 0.07283 Eigenvalues --- 0.07862 0.07893 0.08273 0.08273 0.08670 Eigenvalues --- 0.09697 0.10036 0.14987 0.14992 0.15518 Eigenvalues --- 0.15866 0.19219 0.24377 0.34421 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34485 Eigenvalues --- 0.34495 0.34598 0.36470 0.38512 0.40697 Eigenvalues --- 0.40882 0.451471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.62485 -0.54714 -0.18095 -0.18095 0.17261 R1 D42 D4 A25 A1 1 0.17261 0.11552 -0.11552 0.10531 0.10531 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05327 0.17261 0.00063 -0.22012 2 R2 -0.58229 -0.54714 0.00000 0.00584 3 R3 0.00413 -0.00421 0.00000 0.01406 4 R4 0.00304 -0.00248 -0.00010 0.01544 5 R5 -0.05314 -0.18095 0.00000 0.01981 6 R6 0.00003 0.01820 -0.00002 0.02664 7 R7 0.58340 0.62485 -0.00015 0.03794 8 R8 -0.00406 -0.00743 0.00000 0.04073 9 R9 -0.00298 -0.00351 0.00000 0.05261 10 R10 -0.05315 -0.18095 0.00000 0.06241 11 R11 -0.00298 -0.00351 0.00000 0.06274 12 R12 -0.00406 -0.00743 0.00000 0.06411 13 R13 0.05327 0.17261 0.00000 0.06580 14 R14 0.00003 0.01820 -0.00019 0.06688 15 R15 0.00304 -0.00248 -0.00003 0.07283 16 R16 0.00413 -0.00421 0.00000 0.07862 17 A1 0.10956 0.10531 0.00015 0.07893 18 A2 -0.04408 -0.04011 0.00000 0.08273 19 A3 -0.01439 -0.01986 0.00008 0.08273 20 A4 0.04288 -0.01162 0.00000 0.08670 21 A5 0.00080 0.04451 0.00003 0.09697 22 A6 -0.02078 -0.01048 0.00002 0.10036 23 A7 0.00007 -0.03276 0.00000 0.14987 24 A8 -0.00691 0.01324 0.00009 0.14992 25 A9 0.00695 0.01227 0.00048 0.15518 26 A10 -0.11027 -0.09350 0.00000 0.15866 27 A11 0.04370 0.05271 0.00000 0.19219 28 A12 0.01403 -0.00017 0.00088 0.24377 29 A13 -0.04277 0.01646 -0.00002 0.34421 30 A14 0.00005 -0.05336 0.00000 0.34437 31 A15 0.02052 0.01202 0.00000 0.34437 32 A16 -0.11027 -0.09350 -0.00001 0.34440 33 A17 0.00005 -0.05336 0.00000 0.34441 34 A18 -0.04277 0.01646 0.00000 0.34441 35 A19 0.01403 -0.00017 -0.00012 0.34485 36 A20 0.04370 0.05271 0.00004 0.34495 37 A21 0.02052 0.01202 0.00000 0.34598 38 A22 0.00007 -0.03276 -0.00053 0.36470 39 A23 0.00695 0.01227 0.00000 0.38512 40 A24 -0.00691 0.01324 0.00000 0.40697 41 A25 0.10956 0.10531 -0.00043 0.40882 42 A26 0.00080 0.04451 0.00026 0.45147 43 A27 0.04288 -0.01162 0.000001000.00000 44 A28 -0.01439 -0.01986 0.000001000.00000 45 A29 -0.04408 -0.04011 0.000001000.00000 46 A30 -0.02078 -0.01048 0.000001000.00000 47 D1 -0.05644 -0.05596 0.000001000.00000 48 D2 -0.05471 -0.07504 0.000001000.00000 49 D3 -0.16582 -0.09644 0.000001000.00000 50 D4 -0.16408 -0.11552 0.000001000.00000 51 D5 0.00510 0.05318 0.000001000.00000 52 D6 0.00683 0.03410 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00341 0.00957 0.000001000.00000 55 D9 -0.01257 0.00747 0.000001000.00000 56 D10 0.01257 -0.00747 0.000001000.00000 57 D11 0.01598 0.00210 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00341 -0.00957 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01598 -0.00210 0.000001000.00000 62 D16 -0.05503 -0.04488 0.000001000.00000 63 D17 -0.16483 -0.06517 0.000001000.00000 64 D18 0.00627 0.07449 0.000001000.00000 65 D19 -0.05397 -0.02599 0.000001000.00000 66 D20 -0.16377 -0.04628 0.000001000.00000 67 D21 0.00733 0.09338 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00341 0.03065 0.000001000.00000 70 D24 -0.01263 0.02826 0.000001000.00000 71 D25 0.01263 -0.02826 0.000001000.00000 72 D26 0.01604 0.00238 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00341 -0.03065 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01604 -0.00238 0.000001000.00000 77 D31 0.05503 0.04488 0.000001000.00000 78 D32 0.05397 0.02599 0.000001000.00000 79 D33 -0.00627 -0.07449 0.000001000.00000 80 D34 -0.00733 -0.09338 0.000001000.00000 81 D35 0.16483 0.06517 0.000001000.00000 82 D36 0.16377 0.04628 0.000001000.00000 83 D37 0.05644 0.05596 0.000001000.00000 84 D38 -0.00510 -0.05318 0.000001000.00000 85 D39 0.16582 0.09644 0.000001000.00000 86 D40 0.05471 0.07504 0.000001000.00000 87 D41 -0.00683 -0.03410 0.000001000.00000 88 D42 0.16408 0.11552 0.000001000.00000 RFO step: Lambda0=1.778662268D-06 Lambda=-8.38311224D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136975 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 2.33D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.00042 0.00000 0.00026 0.00026 2.61079 R2 4.04641 -0.00021 0.00000 0.00036 0.00036 4.04677 R3 2.02925 0.00003 0.00000 0.00008 0.00008 2.02934 R4 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R5 2.60907 -0.00009 0.00000 0.00069 0.00069 2.60976 R6 2.03431 -0.00018 0.00000 -0.00014 -0.00014 2.03417 R7 4.05364 0.00051 0.00000 -0.00168 -0.00168 4.05196 R8 2.02921 0.00004 0.00000 0.00011 0.00011 2.02933 R9 2.02999 -0.00007 0.00000 -0.00013 -0.00013 2.02986 R10 2.60907 -0.00009 0.00000 0.00069 0.00069 2.60976 R11 2.02999 -0.00007 0.00000 -0.00013 -0.00013 2.02986 R12 2.02921 0.00004 0.00000 0.00011 0.00011 2.02933 R13 2.61053 0.00042 0.00000 0.00026 0.00026 2.61079 R14 2.03431 -0.00018 0.00000 -0.00014 -0.00014 2.03417 R15 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R16 2.02925 0.00003 0.00000 0.00008 0.00008 2.02934 A1 1.80230 0.00007 0.00000 0.00039 0.00039 1.80269 A2 2.08897 -0.00005 0.00000 -0.00009 -0.00009 2.08887 A3 2.07437 -0.00001 0.00000 0.00021 0.00021 2.07458 A4 1.76124 0.00016 0.00000 0.00071 0.00072 1.76195 A5 1.59588 -0.00003 0.00000 -0.00062 -0.00062 1.59526 A6 2.00300 -0.00004 0.00000 -0.00039 -0.00039 2.00261 A7 2.12228 0.00038 0.00000 0.00119 0.00119 2.12347 A8 2.05121 -0.00019 0.00000 -0.00039 -0.00039 2.05082 A9 2.05142 -0.00023 0.00000 -0.00050 -0.00050 2.05092 A10 1.80101 -0.00003 0.00000 0.00075 0.00075 1.80176 A11 2.08916 0.00001 0.00000 0.00008 0.00008 2.08924 A12 2.07643 -0.00006 0.00000 -0.00072 -0.00072 2.07571 A13 1.75891 0.00025 0.00000 0.00182 0.00182 1.76072 A14 1.59408 -0.00007 0.00000 -0.00030 -0.00030 1.59378 A15 2.00352 -0.00002 0.00000 -0.00055 -0.00055 2.00296 A16 1.80101 -0.00003 0.00000 0.00075 0.00075 1.80176 A17 1.59408 -0.00007 0.00000 -0.00030 -0.00030 1.59378 A18 1.75891 0.00025 0.00000 0.00182 0.00182 1.76072 A19 2.07643 -0.00006 0.00000 -0.00072 -0.00072 2.07571 A20 2.08916 0.00001 0.00000 0.00008 0.00008 2.08924 A21 2.00352 -0.00002 0.00000 -0.00055 -0.00055 2.00296 A22 2.12228 0.00038 0.00000 0.00119 0.00119 2.12347 A23 2.05142 -0.00023 0.00000 -0.00050 -0.00050 2.05092 A24 2.05121 -0.00019 0.00000 -0.00039 -0.00039 2.05082 A25 1.80230 0.00007 0.00000 0.00039 0.00039 1.80269 A26 1.59588 -0.00003 0.00000 -0.00062 -0.00062 1.59526 A27 1.76124 0.00016 0.00000 0.00071 0.00072 1.76195 A28 2.07437 -0.00001 0.00000 0.00021 0.00021 2.07458 A29 2.08897 -0.00005 0.00000 -0.00009 -0.00009 2.08887 A30 2.00300 -0.00004 0.00000 -0.00039 -0.00039 2.00261 D1 -1.13707 0.00023 0.00000 0.00193 0.00193 -1.13514 D2 1.63547 0.00008 0.00000 0.00273 0.00273 1.63820 D3 -3.07428 0.00000 0.00000 0.00081 0.00081 -3.07347 D4 -0.30174 -0.00015 0.00000 0.00161 0.00161 -0.30013 D5 0.59370 0.00023 0.00000 0.00150 0.00150 0.59520 D6 -2.91694 0.00008 0.00000 0.00229 0.00229 -2.91465 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09654 -0.00001 0.00000 0.00011 0.00011 2.09665 D9 -2.16963 -0.00004 0.00000 -0.00035 -0.00035 -2.16998 D10 2.16963 0.00004 0.00000 0.00035 0.00035 2.16998 D11 -2.01702 0.00003 0.00000 0.00046 0.00046 -2.01656 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09654 0.00001 0.00000 -0.00011 -0.00011 -2.09665 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01702 -0.00003 0.00000 -0.00046 -0.00046 2.01656 D16 1.13642 -0.00027 0.00000 -0.00175 -0.00175 1.13467 D17 3.06992 0.00003 0.00000 0.00108 0.00108 3.07099 D18 -0.59212 -0.00016 0.00000 -0.00160 -0.00160 -0.59372 D19 -1.63608 -0.00013 0.00000 -0.00257 -0.00257 -1.63864 D20 0.29742 0.00017 0.00000 0.00026 0.00026 0.29768 D21 2.91857 -0.00002 0.00000 -0.00242 -0.00242 2.91615 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09795 0.00009 0.00000 0.00071 0.00071 -2.09724 D24 2.16837 0.00010 0.00000 0.00114 0.00114 2.16951 D25 -2.16837 -0.00010 0.00000 -0.00114 -0.00114 -2.16951 D26 2.01686 -0.00001 0.00000 -0.00042 -0.00042 2.01644 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09795 -0.00009 0.00000 -0.00071 -0.00071 2.09724 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01686 0.00001 0.00000 0.00042 0.00042 -2.01644 D31 -1.13642 0.00027 0.00000 0.00175 0.00175 -1.13467 D32 1.63608 0.00013 0.00000 0.00257 0.00257 1.63864 D33 0.59212 0.00016 0.00000 0.00160 0.00160 0.59372 D34 -2.91857 0.00002 0.00000 0.00242 0.00242 -2.91615 D35 -3.06992 -0.00003 0.00000 -0.00108 -0.00108 -3.07099 D36 -0.29742 -0.00017 0.00000 -0.00026 -0.00026 -0.29768 D37 1.13707 -0.00023 0.00000 -0.00193 -0.00193 1.13514 D38 -0.59370 -0.00023 0.00000 -0.00150 -0.00150 -0.59520 D39 3.07428 0.00000 0.00000 -0.00081 -0.00081 3.07347 D40 -1.63547 -0.00008 0.00000 -0.00273 -0.00273 -1.63820 D41 2.91694 -0.00008 0.00000 -0.00229 -0.00229 2.91465 D42 0.30174 0.00015 0.00000 -0.00161 -0.00161 0.30013 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.006234 0.001800 NO RMS Displacement 0.001369 0.001200 NO Predicted change in Energy=-3.303233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869277 -2.171737 1.537383 2 6 0 -0.604021 -2.001336 0.192268 3 6 0 -0.687727 -0.762314 -0.411918 4 6 0 0.872362 0.356092 0.543546 5 6 0 1.416101 -0.553139 1.429475 6 6 0 0.688814 -1.054764 2.491622 7 1 0 -0.733714 -3.137007 1.988043 8 1 0 -0.008701 -2.753479 -0.296184 9 1 0 2.268729 -1.120821 1.098609 10 1 0 -0.028129 -0.418058 2.975936 11 1 0 1.121275 -1.807191 3.124116 12 1 0 -1.624457 -1.562443 1.998278 13 1 0 -0.411952 -0.653882 -1.444098 14 1 0 -1.430567 -0.066223 -0.069192 15 1 0 0.165438 1.077930 0.908269 16 1 0 1.443150 0.676016 -0.307956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381568 0.000000 3 C 2.412303 1.381023 0.000000 4 C 3.226599 2.803672 2.144207 0.000000 5 C 2.802579 2.776481 2.803672 1.381023 0.000000 6 C 2.141459 2.802579 3.226599 2.412303 1.381568 7 H 1.073880 2.128702 3.376551 4.107042 3.407355 8 H 2.107364 1.076434 2.106943 3.339289 3.138384 9 H 3.338267 3.138384 3.339289 2.106943 1.076434 10 H 2.419163 3.253802 3.468593 2.706791 2.120280 11 H 2.571558 3.407355 4.107042 3.376551 2.128702 12 H 1.074226 2.120280 2.706791 3.468593 3.253802 13 H 3.376723 2.128431 1.073873 2.572983 3.407249 14 H 2.707271 2.120425 1.074158 2.420183 3.253707 15 H 3.467961 3.253707 2.420183 1.074158 2.120425 16 H 4.106372 3.407249 2.572983 1.073873 2.128431 6 7 8 9 10 6 C 0.000000 7 H 2.571558 0.000000 8 H 3.338267 2.427021 0.000000 9 H 2.107364 3.724346 3.130128 0.000000 10 H 1.074226 2.977660 4.020116 3.048572 0.000000 11 H 1.073880 2.549520 3.724346 2.427021 1.809082 12 H 2.419163 1.809082 3.048572 4.020116 2.194014 13 H 4.106372 4.248415 2.426649 3.724170 4.442930 14 H 3.467961 3.761320 3.048700 4.020041 3.370967 15 H 2.707271 4.442981 4.020041 3.048700 2.559433 16 H 3.376723 4.954744 3.724170 2.426649 3.761064 11 12 13 14 15 11 H 0.000000 12 H 2.977660 0.000000 13 H 4.954744 3.761064 0.000000 14 H 4.442981 2.559433 1.809222 0.000000 15 H 3.761320 3.370967 2.977613 2.193570 0.000000 16 H 4.248415 4.442930 2.549677 2.977613 1.809222 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 -0.178878 1.206214 1.070730 2 6 0 0.415090 -0.000070 1.388241 3 6 0 -0.178878 -1.206089 1.072103 4 6 0 -0.178878 -1.206089 -1.072103 5 6 0 0.415090 -0.000070 -1.388241 6 6 0 -0.178878 1.206214 -1.070730 7 1 0 0.339556 2.124263 1.274760 8 1 0 1.476901 -0.000025 1.565064 9 1 0 1.476901 -0.000025 -1.565064 10 1 0 -1.250278 1.279509 -1.097007 11 1 0 0.339556 2.124263 -1.274760 12 1 0 -1.250278 1.279509 1.097007 13 1 0 0.340029 -2.124152 1.274838 14 1 0 -1.250211 -1.279924 1.096785 15 1 0 -1.250211 -1.279924 -1.096785 16 1 0 0.340029 -2.124152 -1.274838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345189 3.7568609 2.3803209 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 228.8175395791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000037 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) = -231.602797341 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 0.000667599 0.000249870 0.000297555 2 6 -0.000783446 0.000074542 -0.000365503 3 6 0.000315517 -0.000320543 0.000026505 4 6 0.000207570 -0.000397929 -0.000039607 5 6 0.000226455 0.000798526 0.000253003 6 6 -0.000421820 -0.000531120 -0.000369651 7 1 -0.000135243 -0.000050553 -0.000062473 8 1 0.000048579 0.000122916 0.000088140 9 1 -0.000153301 -0.000021808 -0.000035499 10 1 0.000091264 0.000031480 0.000076660 11 1 0.000086826 0.000108645 0.000073531 12 1 -0.000078964 -0.000090554 -0.000027595 13 1 -0.000154081 -0.000066041 -0.000041055 14 1 -0.000042876 -0.000036428 -0.000015350 15 1 0.000040122 0.000023072 0.000035482 16 1 0.000085800 0.000105926 0.000105859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798526 RMS 0.000262279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361434 RMS 0.000098723 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 --- -0.20624 0.00584 0.01405 0.01465 0.01980 Eigenvalues --- 0.02040 0.03561 0.04070 0.05259 0.06133 Eigenvalues --- 0.06254 0.06276 0.06413 0.06584 0.07242 Eigenvalues --- 0.07606 0.07857 0.08242 0.08275 0.08675 Eigenvalues --- 0.09713 0.10035 0.12370 0.14993 0.15015 Eigenvalues --- 0.15873 0.19231 0.22470 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34487 Eigenvalues --- 0.34507 0.34598 0.35801 0.38513 0.40346 Eigenvalues --- 0.40702 0.454671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61307 -0.55465 -0.17781 -0.17781 0.17545 R1 A25 A1 D38 D5 1 0.17545 0.11854 0.11854 -0.09343 0.09343 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05324 0.17545 0.00054 -0.20624 2 R2 -0.58255 -0.55465 0.00000 0.00584 3 R3 0.00412 -0.00388 0.00000 0.01405 4 R4 0.00303 -0.00284 0.00024 0.01465 5 R5 -0.05315 -0.17781 0.00000 0.01980 6 R6 0.00002 0.02011 -0.00022 0.02040 7 R7 0.58329 0.61307 0.00011 0.03561 8 R8 -0.00407 -0.00710 0.00000 0.04070 9 R9 -0.00299 -0.00351 0.00000 0.05259 10 R10 -0.05315 -0.17781 -0.00015 0.06133 11 R11 -0.00299 -0.00351 -0.00007 0.06254 12 R12 -0.00407 -0.00710 0.00000 0.06276 13 R13 0.05324 0.17545 0.00000 0.06413 14 R14 0.00002 0.02011 0.00000 0.06584 15 R15 0.00303 -0.00284 -0.00006 0.07242 16 R16 0.00412 -0.00388 0.00010 0.07606 17 A1 0.10968 0.11854 0.00000 0.07857 18 A2 -0.04418 -0.04671 0.00003 0.08242 19 A3 -0.01438 -0.01420 0.00000 0.08275 20 A4 0.04292 -0.00851 0.00000 0.08675 21 A5 0.00060 0.04091 0.00000 0.09713 22 A6 -0.02078 -0.01630 0.00003 0.10035 23 A7 0.00005 -0.02190 0.00044 0.12370 24 A8 -0.00689 0.00730 0.00000 0.14993 25 A9 0.00692 0.00924 -0.00002 0.15015 26 A10 -0.11015 -0.07937 0.00000 0.15873 27 A11 0.04396 0.05949 0.00000 0.19231 28 A12 0.01411 -0.01850 0.00024 0.22470 29 A13 -0.04283 0.06164 -0.00001 0.34418 30 A14 -0.00006 -0.07281 0.00000 0.34437 31 A15 0.02061 0.00213 0.00000 0.34437 32 A16 -0.11015 -0.07937 -0.00001 0.34439 33 A17 -0.00006 -0.07281 0.00000 0.34441 34 A18 -0.04283 0.06164 0.00000 0.34441 35 A19 0.01411 -0.01850 -0.00002 0.34487 36 A20 0.04396 0.05949 0.00001 0.34507 37 A21 0.02061 0.00213 0.00000 0.34598 38 A22 0.00005 -0.02190 -0.00022 0.35801 39 A23 0.00692 0.00924 0.00000 0.38513 40 A24 -0.00689 0.00730 -0.00022 0.40346 41 A25 0.10968 0.11854 0.00000 0.40702 42 A26 0.00060 0.04091 -0.00023 0.45467 43 A27 0.04292 -0.00851 0.000001000.00000 44 A28 -0.01438 -0.01420 0.000001000.00000 45 A29 -0.04418 -0.04671 0.000001000.00000 46 A30 -0.02078 -0.01630 0.000001000.00000 47 D1 -0.05608 -0.02120 0.000001000.00000 48 D2 -0.05447 -0.03535 0.000001000.00000 49 D3 -0.16558 -0.07172 0.000001000.00000 50 D4 -0.16397 -0.08588 0.000001000.00000 51 D5 0.00532 0.09343 0.000001000.00000 52 D6 0.00693 0.07928 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00335 0.01657 0.000001000.00000 55 D9 -0.01270 0.00809 0.000001000.00000 56 D10 0.01270 -0.00809 0.000001000.00000 57 D11 0.01604 0.00848 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00335 -0.01657 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01604 -0.00848 0.000001000.00000 62 D16 -0.05514 -0.07894 0.000001000.00000 63 D17 -0.16493 -0.02994 0.000001000.00000 64 D18 0.00609 0.06098 0.000001000.00000 65 D19 -0.05397 -0.06439 0.000001000.00000 66 D20 -0.16376 -0.01540 0.000001000.00000 67 D21 0.00726 0.07553 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00333 0.05297 0.000001000.00000 70 D24 -0.01276 0.05986 0.000001000.00000 71 D25 0.01276 -0.05986 0.000001000.00000 72 D26 0.01609 -0.00689 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00333 -0.05297 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01609 0.00689 0.000001000.00000 77 D31 0.05514 0.07894 0.000001000.00000 78 D32 0.05397 0.06439 0.000001000.00000 79 D33 -0.00609 -0.06098 0.000001000.00000 80 D34 -0.00726 -0.07553 0.000001000.00000 81 D35 0.16493 0.02994 0.000001000.00000 82 D36 0.16376 0.01540 0.000001000.00000 83 D37 0.05608 0.02120 0.000001000.00000 84 D38 -0.00532 -0.09343 0.000001000.00000 85 D39 0.16558 0.07172 0.000001000.00000 86 D40 0.05447 0.03535 0.000001000.00000 87 D41 -0.00693 -0.07928 0.000001000.00000 88 D42 0.16397 0.08588 0.000001000.00000 RFO step: Lambda0=1.435315240D-06 Lambda=-9.56148656D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171605 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 ClnCor: largest displacement from symmetrization is 1.92D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 0.00007 0.00000 -0.00050 -0.00050 2.61028 R2 4.04677 -0.00014 0.00000 -0.00221 -0.00221 4.04456 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 2.60976 -0.00029 0.00000 0.00055 0.00055 2.61030 R6 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03415 R7 4.05196 0.00036 0.00000 -0.00709 -0.00709 4.04487 R8 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R9 2.02986 0.00000 0.00000 0.00021 0.00021 2.03007 R10 2.60976 -0.00029 0.00000 0.00055 0.00055 2.61030 R11 2.02986 0.00000 0.00000 0.00021 0.00021 2.03007 R12 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R13 2.61079 0.00007 0.00000 -0.00050 -0.00050 2.61028 R14 2.03417 -0.00010 0.00000 -0.00001 -0.00001 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 1.80269 0.00009 0.00000 0.00166 0.00166 1.80435 A2 2.08887 -0.00006 0.00000 -0.00075 -0.00075 2.08812 A3 2.07458 -0.00001 0.00000 0.00018 0.00018 2.07476 A4 1.76195 0.00011 0.00000 0.00116 0.00116 1.76311 A5 1.59526 -0.00002 0.00000 -0.00040 -0.00040 1.59486 A6 2.00261 -0.00002 0.00000 -0.00069 -0.00069 2.00192 A7 2.12347 0.00011 0.00000 -0.00020 -0.00020 2.12327 A8 2.05082 -0.00007 0.00000 -0.00029 -0.00029 2.05053 A9 2.05092 -0.00008 0.00000 -0.00028 -0.00028 2.05064 A10 1.80176 0.00002 0.00000 0.00253 0.00252 1.80428 A11 2.08924 -0.00004 0.00000 -0.00061 -0.00062 2.08862 A12 2.07571 -0.00003 0.00000 -0.00168 -0.00169 2.07402 A13 1.76072 0.00016 0.00000 0.00373 0.00373 1.76446 A14 1.59378 -0.00005 0.00000 0.00065 0.00065 1.59443 A15 2.00296 0.00000 0.00000 -0.00128 -0.00128 2.00168 A16 1.80176 0.00002 0.00000 0.00253 0.00252 1.80428 A17 1.59378 -0.00005 0.00000 0.00065 0.00065 1.59443 A18 1.76072 0.00016 0.00000 0.00373 0.00373 1.76446 A19 2.07571 -0.00003 0.00000 -0.00168 -0.00169 2.07402 A20 2.08924 -0.00004 0.00000 -0.00061 -0.00062 2.08862 A21 2.00296 0.00000 0.00000 -0.00128 -0.00128 2.00168 A22 2.12347 0.00011 0.00000 -0.00020 -0.00020 2.12327 A23 2.05092 -0.00008 0.00000 -0.00028 -0.00028 2.05064 A24 2.05082 -0.00007 0.00000 -0.00029 -0.00029 2.05053 A25 1.80269 0.00009 0.00000 0.00166 0.00166 1.80435 A26 1.59526 -0.00002 0.00000 -0.00040 -0.00040 1.59486 A27 1.76195 0.00011 0.00000 0.00116 0.00116 1.76311 A28 2.07458 -0.00001 0.00000 0.00018 0.00018 2.07476 A29 2.08887 -0.00006 0.00000 -0.00075 -0.00075 2.08812 A30 2.00261 -0.00002 0.00000 -0.00069 -0.00069 2.00192 D1 -1.13514 0.00016 0.00000 0.00448 0.00448 -1.13066 D2 1.63820 0.00002 0.00000 0.00206 0.00206 1.64025 D3 -3.07347 -0.00001 0.00000 0.00223 0.00223 -3.07124 D4 -0.30013 -0.00016 0.00000 -0.00019 -0.00019 -0.30032 D5 0.59520 0.00019 0.00000 0.00505 0.00505 0.60025 D6 -2.91465 0.00004 0.00000 0.00263 0.00263 -2.91202 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09665 -0.00001 0.00000 0.00034 0.00034 2.09699 D9 -2.16998 -0.00001 0.00000 -0.00032 -0.00032 -2.17030 D10 2.16998 0.00001 0.00000 0.00032 0.00032 2.17030 D11 -2.01656 0.00001 0.00000 0.00066 0.00066 -2.01590 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09665 0.00001 0.00000 -0.00034 -0.00034 -2.09699 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01656 -0.00001 0.00000 -0.00066 -0.00066 2.01590 D16 1.13467 -0.00020 0.00000 -0.00404 -0.00404 1.13063 D17 3.07099 0.00001 0.00000 0.00209 0.00209 3.07308 D18 -0.59372 -0.00014 0.00000 -0.00577 -0.00577 -0.59949 D19 -1.63864 -0.00005 0.00000 -0.00162 -0.00162 -1.64026 D20 0.29768 0.00015 0.00000 0.00451 0.00450 0.30218 D21 2.91615 0.00000 0.00000 -0.00335 -0.00335 2.91280 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09724 0.00004 0.00000 0.00115 0.00115 -2.09608 D24 2.16951 0.00004 0.00000 0.00188 0.00188 2.17139 D25 -2.16951 -0.00004 0.00000 -0.00188 -0.00188 -2.17139 D26 2.01644 0.00000 0.00000 -0.00072 -0.00073 2.01571 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09724 -0.00004 0.00000 -0.00115 -0.00115 2.09608 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01644 0.00000 0.00000 0.00072 0.00073 -2.01571 D31 -1.13467 0.00020 0.00000 0.00404 0.00404 -1.13063 D32 1.63864 0.00005 0.00000 0.00162 0.00162 1.64026 D33 0.59372 0.00014 0.00000 0.00577 0.00577 0.59949 D34 -2.91615 0.00000 0.00000 0.00335 0.00335 -2.91280 D35 -3.07099 -0.00001 0.00000 -0.00209 -0.00209 -3.07308 D36 -0.29768 -0.00015 0.00000 -0.00451 -0.00450 -0.30218 D37 1.13514 -0.00016 0.00000 -0.00448 -0.00448 1.13066 D38 -0.59520 -0.00019 0.00000 -0.00505 -0.00505 -0.60025 D39 3.07347 0.00001 0.00000 -0.00223 -0.00223 3.07124 D40 -1.63820 -0.00002 0.00000 -0.00206 -0.00206 -1.64025 D41 2.91465 -0.00004 0.00000 -0.00263 -0.00263 2.91202 D42 0.30013 0.00016 0.00000 0.00019 0.00019 0.30032 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.007524 0.001800 NO RMS Displacement 0.001715 0.001200 NO Predicted change in Energy=-4.062581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868688 -2.171396 1.537335 2 6 0 -0.605762 -2.001673 0.191951 3 6 0 -0.685797 -0.761740 -0.411530 4 6 0 0.871561 0.354709 0.542262 5 6 0 1.416664 -0.551824 1.430569 6 6 0 0.688552 -1.055032 2.491053 7 1 0 -0.733890 -3.137212 1.987130 8 1 0 -0.012683 -2.755076 -0.297270 9 1 0 2.270879 -1.118023 1.101278 10 1 0 -0.028751 -0.419164 2.975972 11 1 0 1.122034 -1.806726 3.123775 12 1 0 -1.623605 -1.562493 1.999217 13 1 0 -0.413590 -0.654910 -1.444851 14 1 0 -1.429210 -0.065934 -0.069119 15 1 0 0.165092 1.076998 0.907297 16 1 0 1.444515 0.677140 -0.306870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381302 0.000000 3 C 2.412188 1.381314 0.000000 4 C 3.224879 2.803165 2.140454 0.000000 5 C 2.803079 2.779648 2.803165 1.381314 0.000000 6 C 2.140291 2.803079 3.224879 2.412188 1.381302 7 H 1.073912 2.128035 3.376203 4.105926 3.408647 8 H 2.106942 1.076428 2.107019 3.340279 3.143689 9 H 3.340154 3.143689 3.340279 2.107019 1.076428 10 H 2.417744 3.253928 3.467598 2.707838 2.120163 11 H 2.571527 3.408647 4.105926 3.376203 2.128035 12 H 1.074242 2.120163 2.707838 3.467598 3.253928 13 H 3.376429 2.128337 1.073900 2.572850 3.410058 14 H 2.706999 2.119742 1.074268 2.417493 3.253329 15 H 3.466657 3.253329 2.417493 1.074268 2.119742 16 H 4.106843 3.410058 2.572850 1.073900 2.128337 6 7 8 9 10 6 C 0.000000 7 H 2.571527 0.000000 8 H 3.340154 2.425830 0.000000 9 H 2.106942 3.726996 3.138556 0.000000 10 H 1.074242 2.977048 4.021300 3.048143 0.000000 11 H 1.073912 2.550806 3.726996 2.425830 1.808723 12 H 2.417744 1.808723 3.048143 4.021300 2.191988 13 H 4.106843 4.247694 2.426596 3.728756 4.443799 14 H 3.466657 3.760901 3.047964 4.020868 3.370258 15 H 2.706999 4.442271 4.020868 3.047964 2.560369 16 H 3.376429 4.955519 3.728756 2.426596 3.761575 11 12 13 14 15 11 H 0.000000 12 H 2.977048 0.000000 13 H 4.955519 3.761575 0.000000 14 H 4.442271 2.560369 1.808594 0.000000 15 H 3.760901 3.370258 2.977747 2.191228 0.000000 16 H 4.247694 4.443799 2.553803 2.977747 1.808594 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 -0.691969 1.003784 1.070145 2 6 0 0.371759 0.182637 1.389824 3 6 0 0.371759 -1.161195 1.070227 4 6 0 0.371759 -1.161195 -1.070227 5 6 0 0.371759 0.182637 -1.389824 6 6 0 -0.691969 1.003784 -1.070145 7 1 0 -0.630968 2.056131 1.275403 8 1 0 1.324321 0.650738 1.569278 9 1 0 1.324321 0.650738 -1.569278 10 1 0 -1.686397 0.598269 -1.095994 11 1 0 -0.630968 2.056131 -1.275403 12 1 0 -1.686397 0.598269 1.095994 13 1 0 1.241167 -1.756744 1.276902 14 1 0 -0.557416 -1.699750 1.095614 15 1 0 -0.557416 -1.699750 -1.095614 16 1 0 1.241167 -1.756744 -1.276902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363996 3.7576499 2.3802990 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 228.8366178495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974058 0.000000 0.000000 -0.226300 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) = -231.602801430 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.000135436 -0.000082932 0.000132191 2 6 -0.000207796 -0.000096785 -0.000119393 3 6 0.000006501 0.000107955 -0.000033183 4 6 -0.000060804 0.000059705 -0.000074403 5 6 0.000163087 0.000169097 0.000107751 6 6 -0.000030728 -0.000202052 0.000030426 7 1 -0.000082680 -0.000030922 -0.000006724 8 1 0.000073510 0.000103223 0.000077243 9 1 -0.000132752 -0.000044644 -0.000049081 10 1 0.000017736 0.000000512 -0.000016798 11 1 0.000032688 0.000051784 0.000063932 12 1 0.000009461 -0.000005420 -0.000021866 13 1 0.000022265 -0.000014864 -0.000016378 14 1 0.000009422 -0.000004545 -0.000032640 15 1 0.000024061 0.000005950 -0.000023675 16 1 0.000020594 -0.000016062 -0.000017402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207796 RMS 0.000080341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143390 RMS 0.000044876 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 --- -0.20603 0.00583 0.01401 0.01564 0.01842 Eigenvalues --- 0.01982 0.03898 0.04073 0.05259 0.06224 Eigenvalues --- 0.06249 0.06275 0.06421 0.06595 0.07257 Eigenvalues --- 0.07597 0.07850 0.08237 0.08281 0.08683 Eigenvalues --- 0.09743 0.10046 0.12403 0.14982 0.15004 Eigenvalues --- 0.15904 0.19248 0.22443 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34490 Eigenvalues --- 0.34516 0.34598 0.35812 0.38515 0.40352 Eigenvalues --- 0.40707 0.458151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59246 -0.58034 -0.17810 -0.17810 0.17619 R1 A25 A1 D38 D5 1 0.17619 0.11821 0.11821 -0.09741 0.09741 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.17619 -0.00003 -0.20603 2 R2 -0.58307 -0.58034 0.00000 0.00583 3 R3 0.00409 -0.00381 0.00000 0.01401 4 R4 0.00301 -0.00191 -0.00005 0.01564 5 R5 -0.05319 -0.17810 0.00006 0.01842 6 R6 0.00000 0.02063 0.00000 0.01982 7 R7 0.58292 0.59246 -0.00009 0.03898 8 R8 -0.00410 -0.00704 0.00000 0.04073 9 R9 -0.00301 -0.00305 0.00000 0.05259 10 R10 -0.05319 -0.17810 -0.00004 0.06224 11 R11 -0.00301 -0.00305 0.00000 0.06249 12 R12 -0.00410 -0.00704 0.00000 0.06275 13 R13 0.05317 0.17619 0.00000 0.06421 14 R14 0.00000 0.02063 0.00000 0.06595 15 R15 0.00301 -0.00191 0.00001 0.07257 16 R16 0.00409 -0.00381 0.00004 0.07597 17 A1 0.10999 0.11821 0.00000 0.07850 18 A2 -0.04444 -0.04625 -0.00003 0.08237 19 A3 -0.01447 -0.01807 0.00000 0.08281 20 A4 0.04295 -0.01090 0.00000 0.08683 21 A5 0.00026 0.05063 -0.00002 0.09743 22 A6 -0.02085 -0.01674 0.00002 0.10046 23 A7 -0.00002 -0.03028 0.00016 0.12403 24 A8 -0.00684 0.01042 0.00000 0.14982 25 A9 0.00685 0.01152 -0.00002 0.15004 26 A10 -0.10989 -0.08042 0.00000 0.15904 27 A11 0.04458 0.05696 0.00000 0.19248 28 A12 0.01446 -0.01563 0.00024 0.22443 29 A13 -0.04291 0.04871 0.00000 0.34418 30 A14 -0.00042 -0.05920 0.00000 0.34437 31 A15 0.02089 0.00305 0.00000 0.34437 32 A16 -0.10989 -0.08042 -0.00001 0.34439 33 A17 -0.00042 -0.05920 0.00000 0.34441 34 A18 -0.04291 0.04871 0.00000 0.34441 35 A19 0.01446 -0.01563 -0.00002 0.34490 36 A20 0.04458 0.05696 -0.00003 0.34516 37 A21 0.02089 0.00305 0.00000 0.34598 38 A22 -0.00002 -0.03028 -0.00014 0.35812 39 A23 0.00685 0.01152 0.00000 0.38515 40 A24 -0.00684 0.01042 0.00001 0.40352 41 A25 0.10999 0.11821 0.00000 0.40707 42 A26 0.00026 0.05063 0.00023 0.45815 43 A27 0.04295 -0.01090 0.000001000.00000 44 A28 -0.01447 -0.01807 0.000001000.00000 45 A29 -0.04444 -0.04625 0.000001000.00000 46 A30 -0.02085 -0.01674 0.000001000.00000 47 D1 -0.05543 -0.02739 0.000001000.00000 48 D2 -0.05410 -0.04987 0.000001000.00000 49 D3 -0.16504 -0.07486 0.000001000.00000 50 D4 -0.16370 -0.09734 0.000001000.00000 51 D5 0.00577 0.09741 0.000001000.00000 52 D6 0.00711 0.07493 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00327 0.01545 0.000001000.00000 55 D9 -0.01292 0.00848 0.000001000.00000 56 D10 0.01292 -0.00848 0.000001000.00000 57 D11 0.01620 0.00697 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00327 -0.01545 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01620 -0.00697 0.000001000.00000 62 D16 -0.05562 -0.07293 0.000001000.00000 63 D17 -0.16518 -0.04168 0.000001000.00000 64 D18 0.00559 0.05046 0.000001000.00000 65 D19 -0.05419 -0.05023 0.000001000.00000 66 D20 -0.16375 -0.01898 0.000001000.00000 67 D21 0.00703 0.07316 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00322 0.04664 0.000001000.00000 70 D24 -0.01298 0.05121 0.000001000.00000 71 D25 0.01298 -0.05121 0.000001000.00000 72 D26 0.01620 -0.00457 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00322 -0.04664 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01620 0.00457 0.000001000.00000 77 D31 0.05562 0.07293 0.000001000.00000 78 D32 0.05419 0.05023 0.000001000.00000 79 D33 -0.00559 -0.05046 0.000001000.00000 80 D34 -0.00703 -0.07316 0.000001000.00000 81 D35 0.16518 0.04168 0.000001000.00000 82 D36 0.16375 0.01898 0.000001000.00000 83 D37 0.05543 0.02739 0.000001000.00000 84 D38 -0.00577 -0.09741 0.000001000.00000 85 D39 0.16504 0.07486 0.000001000.00000 86 D40 0.05410 0.04987 0.000001000.00000 87 D41 -0.00711 -0.07493 0.000001000.00000 88 D42 0.16370 0.09734 0.000001000.00000 RFO step: Lambda0=5.791245331D-09 Lambda=-1.27910537D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051757 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61028 0.00011 0.00000 0.00042 0.00042 2.61070 R2 4.04456 0.00005 0.00000 -0.00077 -0.00077 4.04379 R3 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R4 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02998 R5 2.61030 0.00011 0.00000 0.00036 0.00036 2.61066 R6 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R7 4.04487 0.00000 0.00000 -0.00094 -0.00094 4.04393 R8 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R9 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03004 R10 2.61030 0.00011 0.00000 0.00036 0.00036 2.61066 R11 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03004 R12 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R13 2.61028 0.00011 0.00000 0.00042 0.00042 2.61070 R14 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R15 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02998 R16 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 A1 1.80435 -0.00003 0.00000 0.00006 0.00006 1.80441 A2 2.08812 0.00001 0.00000 0.00009 0.00009 2.08822 A3 2.07476 -0.00002 0.00000 -0.00025 -0.00025 2.07451 A4 1.76311 0.00005 0.00000 0.00030 0.00030 1.76341 A5 1.59486 0.00002 0.00000 0.00035 0.00035 1.59521 A6 2.00192 -0.00001 0.00000 -0.00021 -0.00021 2.00171 A7 2.12327 0.00014 0.00000 0.00026 0.00026 2.12353 A8 2.05053 -0.00008 0.00000 -0.00041 -0.00041 2.05012 A9 2.05064 -0.00008 0.00000 -0.00040 -0.00040 2.05024 A10 1.80428 -0.00002 0.00000 0.00010 0.00010 1.80439 A11 2.08862 -0.00002 0.00000 -0.00016 -0.00016 2.08846 A12 2.07402 0.00002 0.00000 0.00008 0.00008 2.07410 A13 1.76446 0.00000 0.00000 -0.00004 -0.00004 1.76441 A14 1.59443 0.00002 0.00000 0.00049 0.00049 1.59492 A15 2.00168 0.00000 0.00000 -0.00019 -0.00019 2.00148 A16 1.80428 -0.00002 0.00000 0.00010 0.00010 1.80439 A17 1.59443 0.00002 0.00000 0.00049 0.00049 1.59492 A18 1.76446 0.00000 0.00000 -0.00004 -0.00004 1.76441 A19 2.07402 0.00002 0.00000 0.00008 0.00008 2.07410 A20 2.08862 -0.00002 0.00000 -0.00016 -0.00016 2.08846 A21 2.00168 0.00000 0.00000 -0.00019 -0.00019 2.00148 A22 2.12327 0.00014 0.00000 0.00026 0.00026 2.12353 A23 2.05064 -0.00008 0.00000 -0.00040 -0.00040 2.05024 A24 2.05053 -0.00008 0.00000 -0.00041 -0.00041 2.05012 A25 1.80435 -0.00003 0.00000 0.00006 0.00006 1.80441 A26 1.59486 0.00002 0.00000 0.00035 0.00035 1.59521 A27 1.76311 0.00005 0.00000 0.00030 0.00030 1.76341 A28 2.07476 -0.00002 0.00000 -0.00025 -0.00025 2.07451 A29 2.08812 0.00001 0.00000 0.00009 0.00009 2.08822 A30 2.00192 -0.00001 0.00000 -0.00021 -0.00021 2.00171 D1 -1.13066 0.00003 0.00000 0.00033 0.00033 -1.13034 D2 1.64025 -0.00003 0.00000 -0.00144 -0.00144 1.63881 D3 -3.07124 -0.00002 0.00000 -0.00014 -0.00014 -3.07137 D4 -0.30032 -0.00008 0.00000 -0.00190 -0.00190 -0.30222 D5 0.60025 0.00002 0.00000 0.00070 0.00070 0.60095 D6 -2.91202 -0.00003 0.00000 -0.00107 -0.00107 -2.91309 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09699 -0.00002 0.00000 -0.00015 -0.00015 2.09684 D9 -2.17030 -0.00002 0.00000 -0.00025 -0.00025 -2.17055 D10 2.17030 0.00002 0.00000 0.00025 0.00025 2.17055 D11 -2.01590 0.00000 0.00000 0.00010 0.00010 -2.01579 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09699 0.00002 0.00000 0.00015 0.00015 -2.09684 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01590 0.00000 0.00000 -0.00010 -0.00010 2.01579 D16 1.13063 -0.00002 0.00000 -0.00031 -0.00031 1.13033 D17 3.07308 -0.00004 0.00000 -0.00037 -0.00037 3.07271 D18 -0.59949 -0.00003 0.00000 -0.00098 -0.00098 -0.60047 D19 -1.64026 0.00004 0.00000 0.00146 0.00146 -1.63880 D20 0.30218 0.00002 0.00000 0.00141 0.00141 0.30359 D21 2.91280 0.00002 0.00000 0.00079 0.00079 2.91359 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09608 -0.00002 0.00000 -0.00024 -0.00024 -2.09633 D24 2.17139 -0.00003 0.00000 -0.00015 -0.00015 2.17124 D25 -2.17139 0.00003 0.00000 0.00015 0.00015 -2.17124 D26 2.01571 0.00000 0.00000 -0.00009 -0.00009 2.01562 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09608 0.00002 0.00000 0.00024 0.00024 2.09633 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01571 0.00000 0.00000 0.00009 0.00009 -2.01562 D31 -1.13063 0.00002 0.00000 0.00031 0.00031 -1.13033 D32 1.64026 -0.00004 0.00000 -0.00146 -0.00146 1.63880 D33 0.59949 0.00003 0.00000 0.00098 0.00098 0.60047 D34 -2.91280 -0.00002 0.00000 -0.00079 -0.00079 -2.91359 D35 -3.07308 0.00004 0.00000 0.00037 0.00037 -3.07271 D36 -0.30218 -0.00002 0.00000 -0.00141 -0.00141 -0.30359 D37 1.13066 -0.00003 0.00000 -0.00033 -0.00033 1.13034 D38 -0.60025 -0.00002 0.00000 -0.00070 -0.00070 -0.60095 D39 3.07124 0.00002 0.00000 0.00014 0.00014 3.07137 D40 -1.64025 0.00003 0.00000 0.00144 0.00144 -1.63881 D41 2.91202 0.00003 0.00000 0.00107 0.00107 2.91309 D42 0.30032 0.00008 0.00000 0.00190 0.00190 0.30222 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002039 0.001800 NO RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-6.366415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868532 -2.171503 1.537663 2 6 0 -0.605835 -2.001519 0.192039 3 6 0 -0.685675 -0.761417 -0.411551 4 6 0 0.871323 0.354773 0.542019 5 6 0 1.416495 -0.551740 1.430598 6 6 0 0.688411 -1.055352 2.491199 7 1 0 -0.733973 -3.137455 1.987291 8 1 0 -0.011604 -2.754277 -0.296698 9 1 0 2.269838 -1.118743 1.100552 10 1 0 -0.028596 -0.419381 2.976362 11 1 0 1.122119 -1.806849 3.124039 12 1 0 -1.623702 -1.562890 1.999453 13 1 0 -0.413265 -0.654788 -1.444876 14 1 0 -1.429404 -0.065699 -0.069703 15 1 0 0.165303 1.077524 0.906962 16 1 0 1.444420 0.676960 -0.307152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381524 0.000000 3 C 2.412719 1.381503 0.000000 4 C 3.224976 2.802961 2.139957 0.000000 5 C 2.802935 2.779516 2.802961 1.381503 0.000000 6 C 2.139882 2.802935 3.224976 2.412719 1.381524 7 H 1.073935 2.128310 3.376735 4.106269 3.408863 8 H 2.106853 1.076391 2.106906 3.339041 3.142322 9 H 3.338972 3.142322 3.339041 2.106906 1.076391 10 H 2.417701 3.254047 3.467953 2.708357 2.120188 11 H 2.571430 3.408863 4.106269 3.376735 2.128310 12 H 1.074217 2.120188 2.708357 3.467953 3.254047 13 H 3.376867 2.128440 1.073936 2.572378 3.409837 14 H 2.707880 2.119947 1.074252 2.417507 3.253656 15 H 3.467387 3.253656 2.417507 1.074252 2.119947 16 H 4.106925 3.409837 2.572378 1.073936 2.128440 6 7 8 9 10 6 C 0.000000 7 H 2.571430 0.000000 8 H 3.338972 2.425954 0.000000 9 H 2.106853 3.726177 3.135643 0.000000 10 H 1.074217 2.977204 4.020566 3.048044 0.000000 11 H 1.073935 2.551036 3.726177 2.425954 1.808596 12 H 2.417701 1.808596 3.048044 4.020566 2.192334 13 H 4.106925 4.248089 2.426416 3.727399 4.444180 14 H 3.467387 3.761720 3.047972 4.020298 3.371330 15 H 2.707880 4.443182 4.020298 3.047972 2.561394 16 H 3.376867 4.955768 3.727399 2.426416 3.762075 11 12 13 14 15 11 H 0.000000 12 H 2.977204 0.000000 13 H 4.955768 3.762075 0.000000 14 H 4.443182 2.561394 1.808498 0.000000 15 H 3.761720 3.371330 2.977715 2.191785 0.000000 16 H 4.248089 4.444180 2.553226 2.977715 1.808498 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 -0.691898 1.004172 1.069941 2 6 0 0.371680 0.182511 1.389758 3 6 0 0.371680 -1.161472 1.069978 4 6 0 0.371680 -1.161472 -1.069978 5 6 0 0.371680 0.182511 -1.389758 6 6 0 -0.691898 1.004172 -1.069941 7 1 0 -0.630775 2.056474 1.275518 8 1 0 1.324505 0.650524 1.567822 9 1 0 1.324505 0.650524 -1.567822 10 1 0 -1.686383 0.598892 -1.096167 11 1 0 -0.630775 2.056474 -1.275518 12 1 0 -1.686383 0.598892 1.096167 13 1 0 1.241214 -1.756913 1.276613 14 1 0 -0.557339 -1.700238 1.095893 15 1 0 -0.557339 -1.700238 -1.095893 16 1 0 1.241214 -1.756913 -1.276613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349067 3.7587267 2.3802583 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 228.8299323563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000071 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) = -231.602802221 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 0.000100207 -0.000016525 -0.000069013 2 6 -0.000125629 0.000004664 0.000013422 3 6 -0.000020216 -0.000039102 0.000031727 4 6 0.000010294 -0.000017230 0.000050413 5 6 -0.000004862 0.000091240 0.000087385 6 6 0.000051405 -0.000051511 -0.000098901 7 1 -0.000043251 -0.000016426 -0.000030167 8 1 0.000030659 0.000045222 0.000028374 9 1 -0.000054524 -0.000015844 -0.000023796 10 1 -0.000012649 0.000014462 -0.000003177 11 1 0.000034569 0.000039363 0.000017494 12 1 -0.000008173 0.000017670 -0.000000436 13 1 0.000028860 -0.000026461 0.000007751 14 1 -0.000000511 0.000003677 -0.000004964 15 1 0.000000458 0.000004372 -0.000004371 16 1 0.000013363 -0.000037571 -0.000001741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125629 RMS 0.000042258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094530 RMS 0.000024567 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 --- -0.20287 0.00583 0.01401 0.01406 0.01752 Eigenvalues --- 0.01983 0.03776 0.04074 0.05261 0.06121 Eigenvalues --- 0.06178 0.06273 0.06422 0.06597 0.07255 Eigenvalues --- 0.07554 0.07850 0.08221 0.08280 0.08682 Eigenvalues --- 0.09748 0.10100 0.11265 0.14974 0.14993 Eigenvalues --- 0.15906 0.19251 0.22039 0.34417 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34496 Eigenvalues --- 0.34534 0.34598 0.35663 0.38514 0.40339 Eigenvalues --- 0.40708 0.464551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60552 -0.57016 -0.17787 -0.17787 0.17683 R1 A25 A1 D38 D5 1 0.17683 0.11758 0.11758 -0.09508 0.09508 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.17683 -0.00003 -0.20287 2 R2 -0.58308 -0.57016 0.00000 0.00583 3 R3 0.00409 -0.00375 0.00000 0.01401 4 R4 0.00301 -0.00188 -0.00006 0.01406 5 R5 -0.05318 -0.17787 0.00000 0.01752 6 R6 0.00000 0.02078 0.00000 0.01983 7 R7 0.58296 0.60552 -0.00005 0.03776 8 R8 -0.00410 -0.00699 0.00000 0.04074 9 R9 -0.00301 -0.00279 0.00000 0.05261 10 R10 -0.05318 -0.17787 -0.00001 0.06121 11 R11 -0.00301 -0.00279 -0.00002 0.06178 12 R12 -0.00410 -0.00699 0.00000 0.06273 13 R13 0.05317 0.17683 0.00000 0.06422 14 R14 0.00000 0.02078 0.00000 0.06597 15 R15 0.00301 -0.00188 0.00000 0.07255 16 R16 0.00409 -0.00375 0.00001 0.07554 17 A1 0.10997 0.11758 0.00000 0.07850 18 A2 -0.04449 -0.04640 -0.00001 0.08221 19 A3 -0.01451 -0.01628 0.00000 0.08280 20 A4 0.04297 -0.01344 0.00000 0.08682 21 A5 0.00027 0.04893 -0.00001 0.09748 22 A6 -0.02089 -0.01597 -0.00002 0.10100 23 A7 -0.00001 -0.02770 0.00010 0.11265 24 A8 -0.00682 0.00997 0.00000 0.14974 25 A9 0.00682 0.01122 0.00000 0.14993 26 A10 -0.10989 -0.08154 0.00000 0.15906 27 A11 0.04459 0.05745 0.00000 0.19251 28 A12 0.01451 -0.01604 0.00007 0.22039 29 A13 -0.04295 0.05152 0.00000 0.34417 30 A14 -0.00039 -0.05974 0.00000 0.34437 31 A15 0.02091 0.00241 0.00000 0.34437 32 A16 -0.10989 -0.08154 0.00001 0.34441 33 A17 -0.00039 -0.05974 0.00000 0.34441 34 A18 -0.04295 0.05152 0.00000 0.34441 35 A19 0.01451 -0.01604 0.00001 0.34496 36 A20 0.04459 0.05745 0.00001 0.34534 37 A21 0.02091 0.00241 0.00000 0.34598 38 A22 -0.00001 -0.02770 -0.00005 0.35663 39 A23 0.00682 0.01122 0.00000 0.38514 40 A24 -0.00682 0.00997 0.00001 0.40339 41 A25 0.10997 0.11758 0.00000 0.40708 42 A26 0.00027 0.04893 -0.00016 0.46455 43 A27 0.04297 -0.01344 0.000001000.00000 44 A28 -0.01451 -0.01628 0.000001000.00000 45 A29 -0.04449 -0.04640 0.000001000.00000 46 A30 -0.02089 -0.01597 0.000001000.00000 47 D1 -0.05542 -0.02788 0.000001000.00000 48 D2 -0.05407 -0.04479 0.000001000.00000 49 D3 -0.16504 -0.07170 0.000001000.00000 50 D4 -0.16369 -0.08860 0.000001000.00000 51 D5 0.00575 0.09508 0.000001000.00000 52 D6 0.00710 0.07817 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00327 0.01677 0.000001000.00000 55 D9 -0.01293 0.00992 0.000001000.00000 56 D10 0.01293 -0.00992 0.000001000.00000 57 D11 0.01621 0.00685 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00327 -0.01677 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01621 -0.00685 0.000001000.00000 62 D16 -0.05557 -0.07264 0.000001000.00000 63 D17 -0.16514 -0.03843 0.000001000.00000 64 D18 0.00561 0.05224 0.000001000.00000 65 D19 -0.05415 -0.05548 0.000001000.00000 66 D20 -0.16372 -0.02127 0.000001000.00000 67 D21 0.00704 0.06941 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00323 0.04749 0.000001000.00000 70 D24 -0.01297 0.05249 0.000001000.00000 71 D25 0.01297 -0.05249 0.000001000.00000 72 D26 0.01621 -0.00500 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00323 -0.04749 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01621 0.00500 0.000001000.00000 77 D31 0.05557 0.07264 0.000001000.00000 78 D32 0.05415 0.05548 0.000001000.00000 79 D33 -0.00561 -0.05224 0.000001000.00000 80 D34 -0.00704 -0.06941 0.000001000.00000 81 D35 0.16514 0.03843 0.000001000.00000 82 D36 0.16372 0.02127 0.000001000.00000 83 D37 0.05542 0.02788 0.000001000.00000 84 D38 -0.00575 -0.09508 0.000001000.00000 85 D39 0.16504 0.07170 0.000001000.00000 86 D40 0.05407 0.04479 0.000001000.00000 87 D41 -0.00710 -0.07817 0.000001000.00000 88 D42 0.16369 0.08860 0.000001000.00000 RFO step: Lambda0=3.483678013D-09 Lambda=-5.23309039D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038457 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 8.84D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00009 0.00000 -0.00017 -0.00017 2.61053 R2 4.04379 0.00004 0.00000 -0.00059 -0.00059 4.04320 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.02998 0.00002 0.00000 0.00008 0.00008 2.03006 R5 2.61066 -0.00007 0.00000 -0.00021 -0.00021 2.61046 R6 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03405 R7 4.04393 0.00001 0.00000 -0.00059 -0.00059 4.04334 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 -0.00007 0.00000 -0.00021 -0.00021 2.61046 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 -0.00017 -0.00017 2.61053 R14 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03405 R15 2.02998 0.00002 0.00000 0.00008 0.00008 2.03006 R16 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80441 0.00000 0.00000 0.00012 0.00012 1.80453 A2 2.08822 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A3 2.07451 0.00000 0.00000 -0.00017 -0.00017 2.07434 A4 1.76341 0.00004 0.00000 0.00050 0.00050 1.76390 A5 1.59521 0.00000 0.00000 0.00009 0.00009 1.59531 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12353 0.00004 0.00000 0.00009 0.00009 2.12361 A8 2.05012 -0.00002 0.00000 -0.00022 -0.00022 2.04990 A9 2.05024 -0.00002 0.00000 -0.00032 -0.00032 2.04991 A10 1.80439 0.00000 0.00000 0.00012 0.00012 1.80451 A11 2.08846 -0.00002 0.00000 -0.00032 -0.00032 2.08814 A12 2.07410 0.00001 0.00000 0.00015 0.00015 2.07425 A13 1.76441 0.00000 0.00000 -0.00015 -0.00015 1.76426 A14 1.59492 0.00000 0.00000 0.00031 0.00031 1.59523 A15 2.00148 0.00001 0.00000 0.00005 0.00005 2.00154 A16 1.80439 0.00000 0.00000 0.00012 0.00012 1.80451 A17 1.59492 0.00000 0.00000 0.00031 0.00031 1.59523 A18 1.76441 0.00000 0.00000 -0.00015 -0.00015 1.76426 A19 2.07410 0.00001 0.00000 0.00015 0.00015 2.07425 A20 2.08846 -0.00002 0.00000 -0.00032 -0.00032 2.08814 A21 2.00148 0.00001 0.00000 0.00005 0.00005 2.00154 A22 2.12353 0.00004 0.00000 0.00009 0.00009 2.12361 A23 2.05024 -0.00002 0.00000 -0.00032 -0.00032 2.04991 A24 2.05012 -0.00002 0.00000 -0.00022 -0.00022 2.04990 A25 1.80441 0.00000 0.00000 0.00012 0.00012 1.80453 A26 1.59521 0.00000 0.00000 0.00009 0.00009 1.59531 A27 1.76341 0.00004 0.00000 0.00050 0.00050 1.76390 A28 2.07451 0.00000 0.00000 -0.00017 -0.00017 2.07434 A29 2.08822 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 -1.13034 0.00002 0.00000 0.00030 0.00030 -1.13004 D2 1.63881 -0.00001 0.00000 -0.00116 -0.00116 1.63766 D3 -3.07137 -0.00002 0.00000 -0.00034 -0.00034 -3.07171 D4 -0.30222 -0.00005 0.00000 -0.00179 -0.00179 -0.30402 D5 0.60095 0.00001 0.00000 0.00043 0.00043 0.60137 D6 -2.91309 -0.00002 0.00000 -0.00103 -0.00103 -2.91412 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09684 -0.00001 0.00000 -0.00013 -0.00013 2.09671 D9 -2.17055 0.00000 0.00000 -0.00011 -0.00011 -2.17066 D10 2.17055 0.00000 0.00000 0.00011 0.00011 2.17066 D11 -2.01579 -0.00001 0.00000 -0.00002 -0.00002 -2.01582 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09684 0.00001 0.00000 0.00013 0.00013 -2.09671 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01579 0.00001 0.00000 0.00002 0.00002 2.01582 D16 1.13033 -0.00002 0.00000 -0.00030 -0.00030 1.13003 D17 3.07271 -0.00003 0.00000 -0.00056 -0.00056 3.07215 D18 -0.60047 -0.00002 0.00000 -0.00079 -0.00079 -0.60126 D19 -1.63880 0.00001 0.00000 0.00114 0.00114 -1.63766 D20 0.30359 0.00000 0.00000 0.00088 0.00088 0.30446 D21 2.91359 0.00001 0.00000 0.00064 0.00064 2.91424 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09633 -0.00001 0.00000 -0.00026 -0.00026 -2.09659 D24 2.17124 -0.00002 0.00000 -0.00037 -0.00037 2.17086 D25 -2.17124 0.00002 0.00000 0.00037 0.00037 -2.17086 D26 2.01562 0.00001 0.00000 0.00011 0.00011 2.01573 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09633 0.00001 0.00000 0.00026 0.00026 2.09659 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01562 -0.00001 0.00000 -0.00011 -0.00011 -2.01573 D31 -1.13033 0.00002 0.00000 0.00030 0.00030 -1.13003 D32 1.63880 -0.00001 0.00000 -0.00114 -0.00114 1.63766 D33 0.60047 0.00002 0.00000 0.00079 0.00079 0.60126 D34 -2.91359 -0.00001 0.00000 -0.00064 -0.00064 -2.91424 D35 -3.07271 0.00003 0.00000 0.00056 0.00056 -3.07215 D36 -0.30359 0.00000 0.00000 -0.00088 -0.00088 -0.30446 D37 1.13034 -0.00002 0.00000 -0.00030 -0.00030 1.13004 D38 -0.60095 -0.00001 0.00000 -0.00043 -0.00043 -0.60137 D39 3.07137 0.00002 0.00000 0.00034 0.00034 3.07171 D40 -1.63881 0.00001 0.00000 0.00116 0.00116 -1.63766 D41 2.91309 0.00002 0.00000 0.00103 0.00103 2.91412 D42 0.30222 0.00005 0.00000 0.00179 0.00179 0.30402 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001535 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-2.599016D-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 3.3633 1.5481 -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) 2.14 1.5481 3.3633 -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 61.0049 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6459 121.87 112.9024 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8605 121.6568 113.0452 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0359 98.0465 111.4182 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.399 111.9922 112.9234 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6893 116.4726 106.6562 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6691 125.2991 125.2991 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4633 118.9833 115.7134 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4699 115.7134 118.9833 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3838 100.0 61.0049 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.66 112.9024 121.87 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8372 113.0452 121.6568 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0934 111.4182 98.0465 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3823 112.9234 111.9922 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6766 106.6562 116.4726 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3838 100.0 61.0049 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3823 112.9234 111.9922 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0934 111.4182 98.0465 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8372 113.0452 121.6568 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.66 112.9024 121.87 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6766 106.6562 116.4726 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6691 125.2991 125.2991 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4699 115.7134 118.9833 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4633 118.9833 115.7134 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 61.0049 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.399 111.9922 112.9234 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0359 98.0465 111.4182 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8605 121.6568 113.0452 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6459 121.87 112.9024 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6893 116.4726 106.6562 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7636 -98.5762 -118.5712 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 93.897 80.6401 60.6679 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -175.9768 -179.595 122.9372 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -17.3162 -0.3787 -57.8237 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.4318 0.7051 1.7482 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -166.9076 179.9214 -179.0127 -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) 120.1401 115.0433 120.4076 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.3634 -122.094 -119.5806 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.3634 122.094 119.5806 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.4965 -122.8626 -120.0118 -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) -120.1401 -115.0433 -120.4076 -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) 115.4965 122.8626 120.0118 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7629 118.5712 98.5762 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 176.0534 -122.9372 179.595 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.4041 -1.7482 -0.7051 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -93.8963 -60.6679 -80.6401 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 17.3942 57.8237 0.3787 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 166.9366 179.0127 -179.9214 -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) -120.1107 -120.4076 -115.0433 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.4026 119.5806 122.094 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.4026 -119.5806 -122.094 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.4867 120.0118 122.8626 -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) 120.1107 120.4076 115.0433 -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) -115.4867 -120.0118 -122.8626 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7629 -118.5712 -98.5762 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 93.8963 60.6679 80.6401 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.4041 1.7482 0.7051 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -166.9366 -179.0127 179.9214 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.0534 122.9372 -179.595 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -17.3942 -57.8237 -0.3787 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.7636 98.5762 118.5712 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.4318 -0.7051 -1.7482 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 175.9768 179.595 -122.9372 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -93.897 -80.6401 -60.6679 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 166.9076 -179.9214 179.0127 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 17.3162 0.3787 57.8237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868532 -2.171503 1.537663 2 6 0 -0.605835 -2.001519 0.192039 3 6 0 -0.685675 -0.761417 -0.411551 4 6 0 0.871323 0.354773 0.542019 5 6 0 1.416495 -0.551740 1.430598 6 6 0 0.688411 -1.055352 2.491199 7 1 0 -0.733973 -3.137455 1.987291 8 1 0 -0.011604 -2.754277 -0.296698 9 1 0 2.269838 -1.118743 1.100552 10 1 0 -0.028596 -0.419381 2.976362 11 1 0 1.122119 -1.806849 3.124039 12 1 0 -1.623702 -1.562890 1.999453 13 1 0 -0.413265 -0.654788 -1.444876 14 1 0 -1.429404 -0.065699 -0.069703 15 1 0 0.165303 1.077524 0.906962 16 1 0 1.444420 0.676960 -0.307152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381524 0.000000 3 C 2.412719 1.381503 0.000000 4 C 3.224976 2.802961 2.139957 0.000000 5 C 2.802935 2.779516 2.802961 1.381503 0.000000 6 C 2.139882 2.802935 3.224976 2.412719 1.381524 7 H 1.073935 2.128310 3.376735 4.106269 3.408863 8 H 2.106853 1.076391 2.106906 3.339041 3.142322 9 H 3.338972 3.142322 3.339041 2.106906 1.076391 10 H 2.417701 3.254047 3.467953 2.708357 2.120188 11 H 2.571430 3.408863 4.106269 3.376735 2.128310 12 H 1.074217 2.120188 2.708357 3.467953 3.254047 13 H 3.376867 2.128440 1.073936 2.572378 3.409837 14 H 2.707880 2.119947 1.074252 2.417507 3.253656 15 H 3.467387 3.253656 2.417507 1.074252 2.119947 16 H 4.106925 3.409837 2.572378 1.073936 2.128440 6 7 8 9 10 6 C 0.000000 7 H 2.571430 0.000000 8 H 3.338972 2.425954 0.000000 9 H 2.106853 3.726177 3.135643 0.000000 10 H 1.074217 2.977204 4.020566 3.048044 0.000000 11 H 1.073935 2.551036 3.726177 2.425954 1.808596 12 H 2.417701 1.808596 3.048044 4.020566 2.192334 13 H 4.106925 4.248089 2.426416 3.727399 4.444180 14 H 3.467387 3.761720 3.047972 4.020298 3.371330 15 H 2.707880 4.443182 4.020298 3.047972 2.561394 16 H 3.376867 4.955768 3.727399 2.426416 3.762075 11 12 13 14 15 11 H 0.000000 12 H 2.977204 0.000000 13 H 4.955768 3.762075 0.000000 14 H 4.443182 2.561394 1.808498 0.000000 15 H 3.761720 3.371330 2.977715 2.191785 0.000000 16 H 4.248089 4.444180 2.553226 2.977715 1.808498 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 -0.691898 1.004172 1.069941 2 6 0 0.371680 0.182511 1.389758 3 6 0 0.371680 -1.161472 1.069978 4 6 0 0.371680 -1.161472 -1.069978 5 6 0 0.371680 0.182511 -1.389758 6 6 0 -0.691898 1.004172 -1.069941 7 1 0 -0.630775 2.056474 1.275518 8 1 0 1.324505 0.650524 1.567822 9 1 0 1.324505 0.650524 -1.567822 10 1 0 -1.686383 0.598892 -1.096167 11 1 0 -0.630775 2.056474 -1.275518 12 1 0 -1.686383 0.598892 1.096167 13 1 0 1.241214 -1.756913 1.276613 14 1 0 -0.557339 -1.700238 1.095893 15 1 0 -0.557339 -1.700238 -1.095893 16 1 0 1.241214 -1.756913 -1.276613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349067 3.7587267 2.3802583 ********************************************************************** 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 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50442 -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 0.43023 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01018 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25792 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46687 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63440 Alpha virt. eigenvalues -- 2.69598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439269 -0.105840 -0.020012 -0.033006 0.081103 2 C 0.439269 5.282000 0.439224 -0.032993 -0.086042 -0.033006 3 C -0.105840 0.439224 5.342093 0.081181 -0.032993 -0.020012 4 C -0.020012 -0.032993 0.081181 5.342093 0.439224 -0.105840 5 C -0.033006 -0.086042 -0.032993 0.439224 5.282000 0.439269 6 C 0.081103 -0.033006 -0.020012 -0.105840 0.439269 5.342199 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H -0.043426 0.407739 -0.043416 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043416 0.407739 -0.043426 10 H -0.016282 -0.000076 0.000331 0.000913 -0.054283 0.395205 11 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 12 H 0.395205 -0.054283 0.000913 0.000331 -0.000076 -0.016282 13 H 0.003244 -0.044182 0.392447 -0.009485 0.000416 0.000120 14 H 0.000913 -0.054343 0.395204 -0.016303 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016303 0.395204 -0.054343 0.000913 16 H 0.000120 0.000416 -0.009485 0.392447 -0.044182 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043426 0.000475 -0.016282 -0.009506 0.395205 2 C -0.044215 0.407739 -0.000296 -0.000076 0.000419 -0.054283 3 C 0.003246 -0.043416 0.000470 0.000331 0.000120 0.000913 4 C 0.000120 0.000470 -0.043416 0.000913 0.003246 0.000331 5 C 0.000419 -0.000296 0.407739 -0.054283 -0.044215 -0.000076 6 C -0.009506 0.000475 -0.043426 0.395205 0.392445 -0.016282 7 H 0.468326 -0.002365 -0.000007 0.000227 -0.000082 -0.023482 8 H -0.002365 0.469635 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469635 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477357 -0.023482 -0.001578 11 H -0.000082 -0.000007 -0.002365 -0.023482 0.468326 0.000227 12 H -0.023482 0.002370 -0.000006 -0.001578 0.000227 0.477357 13 H -0.000058 -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 -0.000058 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044182 -0.054343 -0.000075 0.000416 3 C 0.392447 0.395204 -0.016303 -0.009485 4 C -0.009485 -0.016303 0.395204 0.392447 5 C 0.000416 -0.000075 -0.054343 -0.044182 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000058 -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 -0.000058 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468317 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477490 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477490 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468317 Mulliken charges: 1 1 C -0.427235 2 C -0.219555 3 C -0.427179 4 C -0.427179 5 C -0.219555 6 C -0.427235 7 H 0.214965 8 H 0.208789 9 H 0.208789 10 H 0.217663 11 H 0.214965 12 H 0.217663 13 H 0.214933 14 H 0.217619 15 H 0.217619 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005393 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005393 Electronic spatial extent (au): = 587.7949 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= -44.8217 XY= -0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8328 YY= 3.0957 ZZ= -5.9286 XY= -0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2847 YYY= 1.3939 ZZZ= 0.0000 XYY= 0.2884 XXY= -1.3866 XXZ= 0.0000 XZZ= 2.0283 YZZ= 0.9856 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5787 YYYY= -267.2304 ZZZZ= -435.1622 XXXY= 44.7619 XXXZ= 0.0000 YYYX= 41.7278 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2780 XXZZ= -83.8500 YYZZ= -108.6150 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0167 N-N= 2.288299323563D+02 E-N=-9.960050804336D+02 KE= 2.312128587898D+02 Symmetry A' KE= 1.154362059077D+02 Symmetry A" KE= 1.157766528821D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RHF|3-21G|C6H10|JS4913|11-Feb-2016| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-0.8685319193,-2.1715026341,1.5376626487|C ,-0.605834783,-2.0015193585,0.192038678|C,-0.6856746195,-0.7614165036, -0.4115508882|C,0.8713225325,0.3547728632,0.5420190025|C,1.4164950354, -0.5517395458,1.4305976704|C,0.6884109015,-1.0553522166,2.4911992646|H ,-0.733973262,-3.1374554931,1.9872914172|H,-0.0116037731,-2.7542767816 ,-0.296698168|H,2.2698384598,-1.1187429221,1.1005520567|H,-0.028596261 ,-0.4193812715,2.9763622107|H,1.122118799,-1.8068491914,3.1240394846|H ,-1.6237024086,-1.5628904414,1.9994527842|H,-0.4132650631,-0.654788281 8,-1.4448760647|H,-1.4294038211,-0.0656986067,-0.0697030957|H,0.165303 0266,1.0775243107,0.9069617829|H,1.4444202854,0.6769602253,-0.30715220 15||Version=EM64W-G09RevD.01|State=1-A'|HF=-231.6028022|RMSD=5.837e-00 9|RMSF=4.226e-005|Dipole=-0.0425169,0.0385742,0.0242695|Quadrupole=-1. 3693899,0.3982224,0.9711676,-2.4346367,-2.1112154,-1.6502672|PG=CS [X( C6H10)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 17:41:39 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8685319193,-2.1715026341,1.5376626487 C,0,-0.605834783,-2.0015193585,0.192038678 C,0,-0.6856746195,-0.7614165036,-0.4115508882 C,0,0.8713225325,0.3547728632,0.5420190025 C,0,1.4164950354,-0.5517395458,1.4305976704 C,0,0.6884109015,-1.0553522166,2.4911992646 H,0,-0.733973262,-3.1374554931,1.9872914172 H,0,-0.0116037731,-2.7542767816,-0.296698168 H,0,2.2698384598,-1.1187429221,1.1005520567 H,0,-0.028596261,-0.4193812715,2.9763622107 H,0,1.122118799,-1.8068491914,3.1240394846 H,0,-1.6237024086,-1.5628904414,1.9994527842 H,0,-0.4132650631,-0.6547882818,-1.4448760647 H,0,-1.4294038211,-0.0656986067,-0.0697030957 H,0,0.1653030266,1.0775243107,0.9069617829 H,0,1.4444202854,0.6769602253,-0.3071522015 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) 2.14 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) 119.6459 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8605 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0359 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.399 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6893 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6691 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4633 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4699 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3838 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.66 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8372 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0934 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3823 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6766 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3838 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3823 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0934 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8372 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.66 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6766 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6691 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4699 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4633 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3851 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.399 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0359 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8605 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6459 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6893 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.7636 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 93.897 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -175.9768 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -17.3162 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.4318 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -166.9076 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 120.1401 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.3634 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.3634 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.4965 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -120.1401 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.4965 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7629 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 176.0534 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -34.4041 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -93.8963 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 17.3942 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 166.9366 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -120.1107 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 124.4026 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -124.4026 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.4867 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 120.1107 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.4867 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7629 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 93.8963 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 34.4041 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -166.9366 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -176.0534 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -17.3942 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.7636 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -34.4318 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 175.9768 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -93.897 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 166.9076 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 17.3162 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 -0.868532 -2.171503 1.537663 2 6 0 -0.605835 -2.001519 0.192039 3 6 0 -0.685675 -0.761417 -0.411551 4 6 0 0.871323 0.354773 0.542019 5 6 0 1.416495 -0.551740 1.430598 6 6 0 0.688411 -1.055352 2.491199 7 1 0 -0.733973 -3.137455 1.987291 8 1 0 -0.011604 -2.754277 -0.296698 9 1 0 2.269838 -1.118743 1.100552 10 1 0 -0.028596 -0.419381 2.976362 11 1 0 1.122119 -1.806849 3.124039 12 1 0 -1.623702 -1.562890 1.999453 13 1 0 -0.413265 -0.654788 -1.444876 14 1 0 -1.429404 -0.065699 -0.069703 15 1 0 0.165303 1.077524 0.906962 16 1 0 1.444420 0.676960 -0.307152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381524 0.000000 3 C 2.412719 1.381503 0.000000 4 C 3.224976 2.802961 2.139957 0.000000 5 C 2.802935 2.779516 2.802961 1.381503 0.000000 6 C 2.139882 2.802935 3.224976 2.412719 1.381524 7 H 1.073935 2.128310 3.376735 4.106269 3.408863 8 H 2.106853 1.076391 2.106906 3.339041 3.142322 9 H 3.338972 3.142322 3.339041 2.106906 1.076391 10 H 2.417701 3.254047 3.467953 2.708357 2.120188 11 H 2.571430 3.408863 4.106269 3.376735 2.128310 12 H 1.074217 2.120188 2.708357 3.467953 3.254047 13 H 3.376867 2.128440 1.073936 2.572378 3.409837 14 H 2.707880 2.119947 1.074252 2.417507 3.253656 15 H 3.467387 3.253656 2.417507 1.074252 2.119947 16 H 4.106925 3.409837 2.572378 1.073936 2.128440 6 7 8 9 10 6 C 0.000000 7 H 2.571430 0.000000 8 H 3.338972 2.425954 0.000000 9 H 2.106853 3.726177 3.135643 0.000000 10 H 1.074217 2.977204 4.020566 3.048044 0.000000 11 H 1.073935 2.551036 3.726177 2.425954 1.808596 12 H 2.417701 1.808596 3.048044 4.020566 2.192334 13 H 4.106925 4.248089 2.426416 3.727399 4.444180 14 H 3.467387 3.761720 3.047972 4.020298 3.371330 15 H 2.707880 4.443182 4.020298 3.047972 2.561394 16 H 3.376867 4.955768 3.727399 2.426416 3.762075 11 12 13 14 15 11 H 0.000000 12 H 2.977204 0.000000 13 H 4.955768 3.762075 0.000000 14 H 4.443182 2.561394 1.808498 0.000000 15 H 3.761720 3.371330 2.977715 2.191785 0.000000 16 H 4.248089 4.444180 2.553226 2.977715 1.808498 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 -0.691898 1.004172 1.069941 2 6 0 0.371680 0.182511 1.389758 3 6 0 0.371680 -1.161472 1.069978 4 6 0 0.371680 -1.161472 -1.069978 5 6 0 0.371680 0.182511 -1.389758 6 6 0 -0.691898 1.004172 -1.069941 7 1 0 -0.630775 2.056474 1.275518 8 1 0 1.324505 0.650524 1.567822 9 1 0 1.324505 0.650524 -1.567822 10 1 0 -1.686383 0.598892 -1.096167 11 1 0 -0.630775 2.056474 -1.275518 12 1 0 -1.686383 0.598892 1.096167 13 1 0 1.241214 -1.756913 1.276613 14 1 0 -0.557339 -1.700238 1.095893 15 1 0 -0.557339 -1.700238 -1.095893 16 1 0 1.241214 -1.756913 -1.276613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349067 3.7587267 2.3802583 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 228.8299323563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\QST2 optimised.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) = -231.602802221 A.U. after 1 cycles NFock= 1 Conv=0.92D-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= 7.16D-13 3.04D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 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= 1.94D-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 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50442 -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 0.43023 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01018 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25792 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46687 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63440 Alpha virt. eigenvalues -- 2.69598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439269 -0.105840 -0.020012 -0.033006 0.081103 2 C 0.439269 5.282000 0.439224 -0.032993 -0.086042 -0.033006 3 C -0.105840 0.439224 5.342093 0.081181 -0.032993 -0.020012 4 C -0.020012 -0.032993 0.081181 5.342093 0.439224 -0.105840 5 C -0.033006 -0.086042 -0.032993 0.439224 5.282000 0.439269 6 C 0.081103 -0.033006 -0.020012 -0.105840 0.439269 5.342199 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H -0.043426 0.407739 -0.043416 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043416 0.407739 -0.043426 10 H -0.016282 -0.000076 0.000331 0.000913 -0.054283 0.395205 11 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 12 H 0.395205 -0.054283 0.000913 0.000331 -0.000076 -0.016282 13 H 0.003244 -0.044182 0.392447 -0.009485 0.000416 0.000120 14 H 0.000913 -0.054343 0.395204 -0.016303 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016303 0.395204 -0.054343 0.000913 16 H 0.000120 0.000416 -0.009485 0.392447 -0.044182 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043426 0.000475 -0.016282 -0.009506 0.395205 2 C -0.044215 0.407739 -0.000296 -0.000076 0.000419 -0.054283 3 C 0.003246 -0.043416 0.000470 0.000331 0.000120 0.000913 4 C 0.000120 0.000470 -0.043416 0.000913 0.003246 0.000331 5 C 0.000419 -0.000296 0.407739 -0.054283 -0.044215 -0.000076 6 C -0.009506 0.000475 -0.043426 0.395205 0.392445 -0.016282 7 H 0.468326 -0.002365 -0.000007 0.000227 -0.000082 -0.023482 8 H -0.002365 0.469635 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469635 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477357 -0.023482 -0.001578 11 H -0.000082 -0.000007 -0.002365 -0.023482 0.468326 0.000227 12 H -0.023482 0.002370 -0.000006 -0.001578 0.000227 0.477357 13 H -0.000058 -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 -0.000058 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044182 -0.054343 -0.000075 0.000416 3 C 0.392447 0.395204 -0.016303 -0.009485 4 C -0.009485 -0.016303 0.395204 0.392447 5 C 0.000416 -0.000075 -0.054343 -0.044182 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000058 -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 -0.000058 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468317 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477490 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477490 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468317 Mulliken charges: 1 1 C -0.427235 2 C -0.219555 3 C -0.427179 4 C -0.427179 5 C -0.219555 6 C -0.427235 7 H 0.214965 8 H 0.208789 9 H 0.208789 10 H 0.217663 11 H 0.214965 12 H 0.217663 13 H 0.214933 14 H 0.217619 15 H 0.217619 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005393 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005393 APT charges: 1 1 C 0.064225 2 C -0.168811 3 C 0.064382 4 C 0.064382 5 C -0.168811 6 C 0.064225 7 H 0.004966 8 H 0.022934 9 H 0.022934 10 H 0.003730 11 H 0.004966 12 H 0.003730 13 H 0.004919 14 H 0.003655 15 H 0.003655 16 H 0.004919 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072921 2 C -0.145878 3 C 0.072957 4 C 0.072957 5 C -0.145878 6 C 0.072921 Electronic spatial extent (au): = 587.7949 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= -44.8217 XY= -0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8328 YY= 3.0957 ZZ= -5.9286 XY= -0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2847 YYY= 1.3939 ZZZ= 0.0000 XYY= 0.2884 XXY= -1.3866 XXZ= 0.0000 XZZ= 2.0283 YZZ= 0.9856 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5787 YYYY= -267.2304 ZZZZ= -435.1622 XXXY= 44.7619 XXXZ= 0.0000 YYYX= 41.7278 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2780 XXZZ= -83.8500 YYZZ= -108.6150 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0167 N-N= 2.288299323563D+02 E-N=-9.960050803630D+02 KE= 2.312128587663D+02 Symmetry A' KE= 1.154362058884D+02 Symmetry A" KE= 1.157766528779D+02 Exact polarizability: 54.977 -9.459 69.595 0.000 0.000 63.748 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 --- -840.2306 -1.5537 -0.0008 0.0003 0.0020 4.2800 Low frequencies --- 7.9208 155.3834 382.0886 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4885171 0.9938336 6.2424002 Diagonal vibrational hyperpolarizability: -4.9365006 -10.7964966 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 -- -840.2306 155.3834 382.0886 Red. masses -- 8.4472 2.2247 5.3922 Frc consts -- 3.5137 0.0316 0.4638 IR Inten -- 1.6111 0.0000 0.0604 Raman Activ -- 27.0431 0.1945 42.1007 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 -- 395.2670 442.0219 459.4184 Red. masses -- 4.5464 2.1410 2.1543 Frc consts -- 0.4185 0.2465 0.2679 IR Inten -- 0.0000 12.1911 0.0036 Raman Activ -- 21.0872 18.1851 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 -- 459.8657 494.3163 858.5544 Red. masses -- 1.7178 1.8143 1.4368 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7789 0.0418 0.1416 Raman Activ -- 0.6400 8.2100 5.1447 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 -- 865.3392 872.1693 886.1063 Red. masses -- 1.2610 1.4578 1.0880 Frc consts -- 0.5563 0.6534 0.5033 IR Inten -- 15.7666 71.8086 7.4849 Raman Activ -- 1.1293 6.2376 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 -- 981.2129 1085.1641 1105.7644 Red. masses -- 1.2296 1.0422 1.8291 Frc consts -- 0.6975 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6381 Raman Activ -- 0.7754 3.8299 7.1568 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0920 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 -- 1119.2431 1131.0116 1160.6373 Red. masses -- 1.0766 1.9142 1.2594 Frc consts -- 0.7946 1.4427 0.9996 IR Inten -- 0.2038 26.3795 0.1532 Raman Activ -- 0.0001 0.1120 19.3116 Depolar (P) -- 0.7418 0.7500 0.3199 Depolar (U) -- 0.8518 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 -- 1162.5299 1188.1436 1198.1486 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9722 1.0135 1.0458 IR Inten -- 31.5835 0.0000 0.0002 Raman Activ -- 2.9821 5.4061 6.9301 Depolar (P) -- 0.7500 0.1491 0.7500 Depolar (U) -- 0.8571 0.2595 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 -- 1218.4626 1396.2905 1403.0643 Red. masses -- 1.2706 1.4490 2.0930 Frc consts -- 1.1114 1.6644 2.4275 IR Inten -- 20.4087 3.5278 2.1033 Raman Activ -- 3.2366 7.0404 2.6148 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 -- 1417.6453 1423.3231 1582.8902 Red. masses -- 1.8756 1.3474 1.3357 Frc consts -- 2.2209 1.6082 1.9718 IR Inten -- 0.1045 0.0000 10.4147 Raman Activ -- 9.9327 8.8689 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 -- 1599.6862 1671.4119 1686.9535 Red. masses -- 1.1986 1.2689 1.4802 Frc consts -- 1.8072 2.0885 2.4819 IR Inten -- 0.0000 0.5768 0.7220 Raman Activ -- 9.3526 3.5417 22.4150 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 0.06 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 0.06 -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 0.13 -0.19 0.07 15 1 -0.15 0.22 0.05 0.20 -0.26 -0.04 0.13 -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 -- 1687.1581 1747.3218 3301.9273 Red. masses -- 1.2576 2.8504 1.0714 Frc consts -- 2.1092 5.1274 6.8821 IR Inten -- 7.8197 0.0000 0.4882 Raman Activ -- 11.5546 22.2115 20.8912 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 -- 3302.9204 3307.1650 3308.9663 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8067 6.9704 6.9345 IR Inten -- 0.0135 27.3921 30.9803 Raman Activ -- 26.9813 77.9572 2.0226 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 -- 3317.5525 3324.6718 3379.8079 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8458 6.9313 7.5047 IR Inten -- 30.9439 1.1415 0.0011 Raman Activ -- 0.3276 361.5546 23.4657 Depolar (P) -- 0.6007 0.0783 0.7500 Depolar (U) -- 0.7506 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 -- 3383.9028 3396.8664 3403.6909 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5732 7.6031 IR Inten -- 1.5665 12.5503 40.0648 Raman Activ -- 36.0288 91.9685 97.7894 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 -- 397.96656 480.14696 758.21235 X 0.00000 -0.44080 0.89761 Y 0.00000 0.89761 0.44080 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): 4.53491 3.75873 2.38026 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.7 (Joules/Mol) 95.30106 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.56 549.74 568.70 635.97 661.00 (Kelvin) 661.64 711.21 1235.27 1245.03 1254.86 1274.91 1411.74 1561.31 1590.95 1610.34 1627.27 1669.90 1672.62 1709.47 1723.87 1753.09 2008.95 2018.69 2039.67 2047.84 2277.42 2301.59 2404.79 2427.15 2427.44 2514.00 4750.73 4752.16 4758.27 4760.86 4773.21 4783.46 4862.78 4868.68 4887.33 4897.15 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 21.559 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 1.378 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257905D-56 -56.588540 -130.299928 Total V=0 0.185158D+14 13.267542 30.549645 Vib (Bot) 0.647606D-69 -69.188689 -159.312845 Vib (Bot) 1 0.130290D+01 0.114910 0.264591 Vib (Bot) 2 0.472511D+00 -0.325588 -0.749694 Vib (Bot) 3 0.452483D+00 -0.344398 -0.793005 Vib (Bot) 4 0.390462D+00 -0.408422 -0.940425 Vib (Bot) 5 0.370403D+00 -0.431326 -0.993164 Vib (Bot) 6 0.369906D+00 -0.431909 -0.994507 Vib (Bot) 7 0.334159D+00 -0.476047 -1.096138 Vib (V=0) 0.464936D+01 0.667393 1.536729 Vib (V=0) 1 0.189554D+01 0.277734 0.639506 Vib (V=0) 2 0.118794D+01 0.074796 0.172224 Vib (V=0) 3 0.117434D+01 0.069796 0.160710 Vib (V=0) 4 0.113440D+01 0.054765 0.126102 Vib (V=0) 5 0.112225D+01 0.050091 0.115338 Vib (V=0) 6 0.112196D+01 0.049976 0.115074 Vib (V=0) 7 0.110138D+01 0.041939 0.096567 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134352 11.822283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100211 -0.000016528 -0.000069009 2 6 -0.000125629 0.000004664 0.000013419 3 6 -0.000020214 -0.000039106 0.000031724 4 6 0.000010299 -0.000017232 0.000050411 5 6 -0.000004860 0.000091242 0.000087383 6 6 0.000051404 -0.000051517 -0.000098901 7 1 -0.000043253 -0.000016424 -0.000030168 8 1 0.000030657 0.000045224 0.000028374 9 1 -0.000054525 -0.000015842 -0.000023795 10 1 -0.000012650 0.000014463 -0.000003176 11 1 0.000034569 0.000039365 0.000017494 12 1 -0.000008175 0.000017671 -0.000000436 13 1 0.000028859 -0.000026462 0.000007751 14 1 -0.000000511 0.000003680 -0.000004962 15 1 0.000000455 0.000004372 -0.000004371 16 1 0.000013363 -0.000037570 -0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125629 RMS 0.000042258 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094527 RMS 0.000024567 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 --- -0.07807 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 0.10158 0.13075 0.13197 Eigenvalues --- 0.14244 0.16300 0.22102 0.38543 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 --- 0.48482 0.57759 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.55523 -0.55503 0.15006 0.15006 -0.15005 R5 D41 D6 D21 D34 1 -0.15005 -0.11755 0.11755 0.11738 -0.11738 Angle between quadratic step and forces= 53.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039912 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 15. 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 4.04379 0.00004 0.00000 0.00019 0.00019 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 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R6 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R7 4.04393 0.00001 0.00000 0.00005 0.00005 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 -0.00007 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 -0.00015 -0.00015 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 2.08822 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A3 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A4 1.76341 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 -0.00005 -0.00005 2.00165 A7 2.12353 0.00004 0.00000 0.00026 0.00026 2.12379 A8 2.05012 -0.00002 0.00000 -0.00023 -0.00023 2.04989 A9 2.05024 -0.00002 0.00000 -0.00034 -0.00034 2.04989 A10 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A11 2.08846 -0.00002 0.00000 -0.00036 -0.00036 2.08810 A12 2.07410 0.00001 0.00000 0.00029 0.00029 2.07439 A13 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A14 1.59492 0.00000 0.00000 0.00020 0.00020 1.59512 A15 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A16 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A17 1.59492 0.00000 0.00000 0.00020 0.00020 1.59512 A18 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A19 2.07410 0.00001 0.00000 0.00029 0.00029 2.07439 A20 2.08846 -0.00002 0.00000 -0.00036 -0.00036 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 2.05024 -0.00002 0.00000 -0.00034 -0.00034 2.04989 A24 2.05012 -0.00002 0.00000 -0.00023 -0.00023 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 1.76341 0.00004 0.00000 0.00065 0.00065 1.76406 A28 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A29 2.08822 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A30 2.00171 0.00000 0.00000 -0.00005 -0.00005 2.00165 D1 -1.13034 0.00002 0.00000 0.00019 0.00019 -1.13015 D2 1.63881 -0.00001 0.00000 -0.00081 -0.00081 1.63800 D3 -3.07137 -0.00002 0.00000 -0.00057 -0.00057 -3.07194 D4 -0.30222 -0.00005 0.00000 -0.00156 -0.00156 -0.30379 D5 0.60095 0.00001 0.00000 0.00005 0.00005 0.60100 D6 -2.91309 -0.00002 0.00000 -0.00095 -0.00095 -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 -2.01579 -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 2.01579 0.00001 0.00000 0.00000 0.00000 2.01580 D16 1.13033 -0.00002 0.00000 -0.00018 -0.00018 1.13015 D17 3.07271 -0.00003 0.00000 -0.00077 -0.00077 3.07194 D18 -0.60047 -0.00002 0.00000 -0.00053 -0.00053 -0.60100 D19 -1.63880 0.00001 0.00000 0.00079 0.00079 -1.63801 D20 0.30359 0.00000 0.00000 0.00020 0.00020 0.30379 D21 2.91359 0.00001 0.00000 0.00044 0.00044 2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09633 -0.00001 0.00000 -0.00036 -0.00036 -2.09669 D24 2.17124 -0.00002 0.00000 -0.00054 -0.00054 2.17070 D25 -2.17124 0.00002 0.00000 0.00054 0.00054 -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 2.09633 0.00001 0.00000 0.00036 0.00036 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 -1.13033 0.00002 0.00000 0.00018 0.00018 -1.13015 D32 1.63880 -0.00001 0.00000 -0.00079 -0.00079 1.63801 D33 0.60047 0.00002 0.00000 0.00053 0.00053 0.60100 D34 -2.91359 -0.00001 0.00000 -0.00044 -0.00044 -2.91404 D35 -3.07271 0.00003 0.00000 0.00077 0.00077 -3.07194 D36 -0.30359 0.00000 0.00000 -0.00020 -0.00020 -0.30379 D37 1.13034 -0.00002 0.00000 -0.00019 -0.00019 1.13015 D38 -0.60095 -0.00001 0.00000 -0.00005 -0.00005 -0.60100 D39 3.07137 0.00002 0.00000 0.00057 0.00057 3.07194 D40 -1.63881 0.00001 0.00000 0.00081 0.00081 -1.63800 D41 2.91309 0.00002 0.00000 0.00095 0.00095 2.91404 D42 0.30222 0.00005 0.00000 0.00156 0.00156 0.30379 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-2.695965D-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) 2.14 -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) 119.6459 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8605 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0359 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.399 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6893 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6691 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4633 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4699 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3838 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.66 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8372 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0934 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3823 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6766 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3838 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3823 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0934 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8372 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.66 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6766 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6691 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4699 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4633 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.399 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0359 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8605 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6459 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6893 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7636 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 93.897 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -175.9768 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -17.3162 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.4318 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -166.9076 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 120.1401 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.3634 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.3634 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.4965 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -120.1401 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.4965 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7629 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 176.0534 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.4041 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -93.8963 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 17.3942 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 166.9366 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -120.1107 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.4026 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.4026 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.4867 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 120.1107 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.4867 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7629 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 93.8963 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.4041 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -166.9366 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.0534 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -17.3942 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.7636 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.4318 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 175.9768 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -93.897 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 166.9076 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 17.3162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RHF|3-21G|C6H10|JS4913|11-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.8685319193,-2.1715026341,1.5376626487|C,-0 .605834783,-2.0015193585,0.192038678|C,-0.6856746195,-0.7614165036,-0. 4115508882|C,0.8713225325,0.3547728632,0.5420190025|C,1.4164950354,-0. 5517395458,1.4305976704|C,0.6884109015,-1.0553522166,2.4911992646|H,-0 .733973262,-3.1374554931,1.9872914172|H,-0.0116037731,-2.7542767816,-0 .296698168|H,2.2698384598,-1.1187429221,1.1005520567|H,-0.028596261,-0 .4193812715,2.9763622107|H,1.122118799,-1.8068491914,3.1240394846|H,-1 .6237024086,-1.5628904414,1.9994527842|H,-0.4132650631,-0.6547882818,- 1.4448760647|H,-1.4294038211,-0.0656986067,-0.0697030957|H,0.165303026 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 17:41:46 2016.