Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1304. 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-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.ch k Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 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=1/1,2,3; 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=1/1,2,3; 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; ------------- ptfantihexopt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30186 1.99956 -1.86175 C -0.36909 1.08894 -1.58082 C -0.52644 -0.04354 -0.60337 C 0.59259 0.31417 0.40493 C 1.12754 1.56736 -0.23228 C 1.12974 2.77685 0.32926 H -1.12558 2.80045 -2.57501 H 0.60096 1.15456 -2.0777 H 1.52988 1.4515 -1.24069 H 0.73833 2.94214 1.33142 H 1.52586 3.64801 -0.18592 H -2.28304 1.97633 -1.39098 H -0.35583 -1.02951 -1.05956 H -1.52232 -0.07815 -0.14234 H 0.2148 0.47714 1.42289 H 1.34376 -0.48621 0.47186 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.59259 0.31417 0.40493 C 1.12754 1.56736 -0.23228 C 1.12974 2.77685 0.32926 C -1.30186 1.99956 -1.86175 C -0.36909 1.08894 -1.58082 C -0.52644 -0.04354 -0.60337 H 1.34376 -0.48621 0.47186 H 1.52988 1.4515 -1.24069 H 0.60096 1.15456 -2.0777 H -1.52232 -0.07815 -0.14234 H -0.35583 -1.02951 -1.05956 H 0.2148 0.47714 1.42289 H 1.52586 3.64801 -0.18592 H 0.73833 2.94214 1.33142 H -2.28304 1.97633 -1.39098 H -1.12558 2.80045 -2.57501 Iteration 1 RMS(Cart)= 0.09412932 RMS(Int)= 0.90979426 Iteration 2 RMS(Cart)= 0.05295524 RMS(Int)= 0.90414018 Iteration 3 RMS(Cart)= 0.04845063 RMS(Int)= 0.90234177 Iteration 4 RMS(Cart)= 0.04408965 RMS(Int)= 0.90317751 Iteration 5 RMS(Cart)= 0.03917640 RMS(Int)= 0.90597955 Iteration 6 RMS(Cart)= 0.03515528 RMS(Int)= 0.91014118 Iteration 7 RMS(Cart)= 0.03334327 RMS(Int)= 0.91348079 Iteration 8 RMS(Cart)= 0.01776407 RMS(Int)= 0.91573999 Iteration 9 RMS(Cart)= 0.00219576 RMS(Int)= 0.91664170 Iteration 10 RMS(Cart)= 0.00094100 RMS(Int)= 0.91698852 Iteration 11 RMS(Cart)= 0.00046696 RMS(Int)= 0.91712732 Iteration 12 RMS(Cart)= 0.00026151 RMS(Int)= 0.91718664 Iteration 13 RMS(Cart)= 0.00015771 RMS(Int)= 0.91721412 Iteration 14 RMS(Cart)= 0.00009832 RMS(Int)= 0.91722798 Iteration 15 RMS(Cart)= 0.00006210 RMS(Int)= 0.91723551 Iteration 16 RMS(Cart)= 0.00003942 RMS(Int)= 0.91723985 Iteration 17 RMS(Cart)= 0.00002507 RMS(Int)= 0.91724246 Iteration 18 RMS(Cart)= 0.00001595 RMS(Int)= 0.91724405 Iteration 19 RMS(Cart)= 0.00001016 RMS(Int)= 0.91724505 Iteration 20 RMS(Cart)= 0.00000647 RMS(Int)= 0.91724568 Iteration 21 RMS(Cart)= 0.00000412 RMS(Int)= 0.91724608 Iteration 22 RMS(Cart)= 0.00000262 RMS(Int)= 0.91724633 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724649 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724659 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724666 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724670 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.91724672 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.91724674 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724675 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724676 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724676 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724676 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724677 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724677 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5199 2.6750 0.1613 0.1551 0.9615 2 6.3573 4.6779 -1.7158 -1.6794 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 -0.1556 0.9648 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6050 1.7158 1.6794 0.9788 8 2.0781 2.0660 -0.0122 -0.0122 1.0000 9 2.0748 2.0659 -0.0089 -0.0089 10 2.8426 2.6869 -0.1613 -0.1556 0.9648 11 2.0748 2.0659 -0.0089 -0.0089 12 2.0781 2.0660 -0.0122 -0.0122 1.0000 13 2.5199 2.6750 0.1613 0.1551 0.9615 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0644 1.3995 0.3405 0.3351 0.9843 18 2.1270 2.1215 -0.0782 -0.0055 0.0709 19 2.1233 2.0948 -0.0751 -0.0285 0.3797 20 1.7112 1.7313 0.1167 0.0201 0.1722 21 1.9550 1.8684 0.0079 -0.0866 22 2.0328 2.0221 -0.0857 -0.0108 0.1256 23 2.1869 2.1881 0.0000 0.0012 24 2.0766 2.0482 -0.0285 -0.0285 0.9976 25 2.0196 2.0469 0.0285 0.0273 0.9586 26 1.7453 1.4140 -0.3405 -0.3313 0.9731 27 1.9706 2.0941 0.0782 0.1235 1.5784 28 1.9730 2.0677 0.0751 0.0946 1.2593 29 1.9446 1.8977 -0.1167 -0.0470 0.4023 30 1.9708 2.0451 -0.0079 0.0743 31 1.8615 1.8987 0.0857 0.0372 0.4341 32 1.7453 1.4140 -0.3405 -0.3313 0.9731 33 1.9708 2.0451 -0.0079 0.0743 34 1.9446 1.8977 -0.1167 -0.0470 0.4023 35 1.9730 2.0677 0.0751 0.0946 1.2593 36 1.9706 2.0941 0.0782 0.1235 1.5784 37 1.8615 1.8987 0.0857 0.0372 0.4341 38 2.1869 2.1881 0.0000 0.0012 39 2.0196 2.0469 0.0285 0.0273 0.9586 40 2.0766 2.0482 -0.0285 -0.0285 0.9976 41 1.0644 1.3995 0.3405 0.3351 0.9843 42 1.9550 1.8684 0.0079 -0.0866 43 1.7112 1.7313 0.1167 0.0201 0.1722 44 2.1233 2.0948 -0.0751 -0.0285 0.3797 45 2.1270 2.1215 -0.0782 -0.0055 0.0709 46 2.0328 2.0221 -0.0857 -0.0108 0.1256 47 1.7207 1.8934 0.1746 0.1727 0.9893 48 -1.4071 -1.2443 0.1744 0.1629 0.9340 49 3.1345 -2.7348 -2.6398 -5.8692 2.2233 50 0.0066 0.4107 0.5016 0.4041 0.8057 51 -0.0123 0.0764 -0.0089 0.0887 52 -3.1401 -3.0612 3.1325 0.0789 0.0252 53 0.0000 0.0000 0.0000 0.0000 54 -2.0077 -2.0692 -0.0469 -0.0616 1.3127 55 2.1311 2.1060 -0.0220 -0.0251 1.1434 56 -2.1311 -2.1060 0.0220 0.0251 1.1434 57 2.1444 2.1080 -0.0249 -0.0365 1.4617 58 0.0000 0.0000 0.0000 0.0000 59 2.0077 2.0692 0.0469 0.0616 1.3127 60 0.0000 0.0000 0.0000 0.0000 61 -2.1444 -2.1080 0.0249 0.0365 1.4617 62 -2.0699 -1.9005 0.1746 0.1693 0.9701 63 2.1452 2.5238 -2.6398 0.3786 -0.1434 64 0.0300 0.1262 -0.0089 0.0962 65 1.0584 1.2372 0.1744 0.1788 1.0253 66 -1.0097 -0.6217 0.5016 0.3880 0.7736 67 -3.1249 -3.0193 3.1325 0.1056 0.0337 68 0.0000 0.0000 0.0000 0.0000 69 2.1015 2.0503 -0.0469 -0.0512 1.0918 70 -2.0871 -2.0722 -0.0220 0.0150 -0.6829 71 2.0871 2.0722 0.0220 -0.0150 -0.6829 72 -2.0946 -2.1608 -0.0249 -0.0662 2.6539 73 0.0000 0.0000 0.0000 0.0000 74 -2.1015 -2.0503 0.0469 0.0512 1.0918 75 0.0000 0.0000 0.0000 0.0000 76 2.0946 2.1608 0.0249 0.0662 2.6539 77 2.0699 1.9005 -0.1746 -0.1693 0.9701 78 -1.0584 -1.2372 -0.1744 -0.1788 1.0253 79 -0.0300 -0.1262 0.0089 -0.0962 80 3.1249 3.0193 -3.1325 -0.1056 0.0337 81 -2.1452 -2.5238 2.6398 -0.3786 -0.1434 82 1.0097 0.6217 -0.5016 -0.3880 0.7736 83 -1.7207 -1.8934 -0.1746 -0.1727 0.9893 84 0.0123 -0.0764 0.0089 -0.0887 85 -3.1345 2.7348 2.6398 5.8692 2.2233 86 1.4071 1.2443 -0.1744 -0.1629 0.9340 87 3.1401 3.0612 -3.1325 -0.0789 0.0252 88 -0.0066 -0.4107 -0.5016 -0.4041 0.8057 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) 2.4754 3.3641 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4369 1.5482 3.3641 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) 80.1872 60.9862 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5532 121.871 112.9053 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0221 121.6568 113.0457 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1952 98.0434 111.4196 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.0491 112.0114 112.9181 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8554 116.4716 106.6567 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3665 125.2988 125.2988 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3523 118.9825 115.7144 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2808 115.7144 118.9825 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.0181 100.0 60.9862 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.981 112.9053 121.871 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4676 113.0457 121.6568 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.7289 111.4196 98.0434 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.1769 112.9181 112.0114 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.787 106.6567 116.4716 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0181 100.0 60.9862 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.1769 112.9181 112.0114 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.7289 111.4196 98.0434 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4676 113.0457 121.6568 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.981 112.9053 121.871 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.787 106.6567 116.4716 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3665 125.2988 125.2988 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2808 115.7144 118.9825 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3523 118.9825 115.7144 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1872 60.9862 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.0491 112.0114 112.9181 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1952 98.0434 111.4196 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.0221 121.6568 113.0457 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5532 121.871 112.9053 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8554 116.4716 106.6567 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.4852 98.591 118.5943 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.2905 -80.6217 -60.6412 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.6908 179.5914 -122.9112 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.5335 0.3788 57.8533 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.3799 -0.7046 -1.719 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.3957 -179.9173 179.0454 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.5588 -115.0317 -120.4057 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.6621 122.1004 119.5845 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6621 -122.1004 -119.5845 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.779 122.8679 120.0097 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.5588 115.0317 120.4057 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.779 -122.8679 -120.0097 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.8917 -118.5943 -98.591 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.6027 122.9112 -179.5914 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.2318 1.719 0.7046 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.8841 60.6412 80.6217 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.6215 -57.8533 -0.3788 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -172.9924 -179.0454 179.9173 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4721 120.4057 115.0317 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7255 -119.5845 -122.1004 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7255 119.5845 122.1004 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.8024 -120.0097 -122.8679 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.4721 -120.4057 -115.0317 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.8024 120.0097 122.8679 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.8917 118.5943 98.591 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.8841 -60.6412 -80.6217 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.2318 -1.719 -0.7046 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 172.9924 179.0454 -179.9173 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.6027 -122.9112 179.5914 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6215 57.8533 0.3788 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.4852 -98.591 -118.5943 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.3799 0.7046 1.719 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.6908 -179.5914 122.9112 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.2905 80.6217 60.6412 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.3957 179.9173 -179.0454 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.5335 -0.3788 -57.8533 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 -1.039470 2.226351 -1.551138 2 6 0 -0.341521 0.995231 -1.518541 3 6 0 -0.812120 -0.201803 -0.912442 4 6 0 0.949268 0.361245 0.674660 5 6 0 1.098963 1.455698 -0.220590 6 6 0 0.749777 2.798304 0.061065 7 1 0 -0.833683 2.980599 -2.315349 8 1 0 0.640460 0.962489 -1.994805 9 1 0 1.514221 1.241796 -1.207501 10 1 0 0.261242 3.049681 1.006217 11 1 0 1.208116 3.633283 -0.475582 12 1 0 -1.991362 2.329611 -1.023495 13 1 0 -0.581195 -1.170246 -1.364157 14 1 0 -1.837139 -0.225716 -0.533056 15 1 0 0.646077 0.568072 1.704450 16 1 0 1.687662 -0.444980 0.680200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415575 0.000000 3 C 2.521023 1.421868 0.000000 4 C 3.519642 2.622634 2.436884 0.000000 5 C 2.633849 1.992913 2.622634 1.421868 0.000000 6 C 2.475426 2.633849 3.519642 2.521023 1.415575 7 H 1.093277 2.195179 3.477973 4.356614 3.232407 8 H 2.148570 1.091873 2.153387 2.753707 1.897714 9 H 2.758400 1.897714 2.753707 2.153387 1.091873 10 H 2.984927 3.310361 3.924985 2.794817 2.178902 11 H 2.861454 3.232407 4.356614 3.477973 2.195179 12 H 1.093238 2.178902 2.794817 3.924985 3.310361 13 H 3.432470 2.184162 1.093277 2.973979 3.320580 14 H 2.772256 2.167663 1.093238 3.093084 3.397864 15 H 4.023657 3.397864 3.093084 1.093238 2.167663 16 H 4.421779 3.320580 2.973979 1.093277 2.184162 6 7 8 9 10 6 C 0.000000 7 H 2.861454 0.000000 8 H 2.758400 2.519646 0.000000 9 H 2.148570 3.124646 1.208850 0.000000 10 H 1.093238 3.498061 3.675093 3.120729 0.000000 11 H 1.093277 2.824833 3.124646 2.519646 1.852806 12 H 2.984927 1.852806 3.120729 3.675093 3.116481 13 H 4.421779 4.265914 2.537462 3.198946 4.912855 14 H 4.023657 3.803149 3.112400 3.720226 4.183394 15 H 2.772256 4.916173 3.720226 3.112400 2.606532 16 H 3.432470 5.202411 3.198946 2.537462 3.788617 11 12 13 14 15 11 H 0.000000 12 H 3.498061 0.000000 13 H 5.202411 3.788617 0.000000 14 H 4.916173 2.606532 1.777712 0.000000 15 H 3.803149 4.183394 3.734205 3.435534 0.000000 16 H 4.265914 4.912855 3.138967 3.734205 1.777712 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 0.718644 1.047413 1.237713 2 6 0 -0.373527 0.179766 0.996456 3 6 0 -0.373527 -1.224667 1.218442 4 6 0 -0.373527 -1.224667 -1.218442 5 6 0 -0.373527 0.179766 -0.996456 6 6 0 0.718644 1.047413 -1.237713 7 1 0 0.572132 2.116649 1.412417 8 1 0 -1.290441 0.624475 0.604425 9 1 0 -1.290441 0.624475 -0.604425 10 1 0 1.680916 0.639414 -1.558241 11 1 0 0.572132 2.116649 -1.412417 12 1 0 1.680916 0.639414 1.558241 13 1 0 -1.281491 -1.722288 1.569484 14 1 0 0.489349 -1.673318 1.717767 15 1 0 0.489349 -1.673318 -1.717767 16 1 0 -1.281491 -1.722288 -1.569484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2843621 3.7897939 2.3162420 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 226.5226004045 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.411452388 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17941 -11.17859 -11.17845 -11.17776 -11.17579 Alpha occ. eigenvalues -- -11.17492 -1.10925 -1.01575 -0.92387 -0.87927 Alpha occ. eigenvalues -- -0.82561 -0.71034 -0.66472 -0.60734 -0.60327 Alpha occ. eigenvalues -- -0.56703 -0.54273 -0.53080 -0.51106 -0.48720 Alpha occ. eigenvalues -- -0.44005 -0.26579 -0.25407 Alpha virt. eigenvalues -- 0.09312 0.11015 0.23611 0.29126 0.30395 Alpha virt. eigenvalues -- 0.31686 0.34753 0.34792 0.35535 0.35719 Alpha virt. eigenvalues -- 0.36967 0.39225 0.48985 0.50360 0.54016 Alpha virt. eigenvalues -- 0.58125 0.62255 0.83011 0.86551 0.94700 Alpha virt. eigenvalues -- 0.97201 0.97882 1.02558 1.02870 1.03979 Alpha virt. eigenvalues -- 1.05833 1.05930 1.10872 1.15469 1.21391 Alpha virt. eigenvalues -- 1.21424 1.25348 1.27520 1.30770 1.30990 Alpha virt. eigenvalues -- 1.34694 1.34785 1.35602 1.36002 1.37081 Alpha virt. eigenvalues -- 1.43269 1.45609 1.59822 1.62256 1.67274 Alpha virt. eigenvalues -- 1.77105 1.82386 2.06215 2.11018 2.31745 Alpha virt. eigenvalues -- 2.95071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271460 0.495531 -0.070656 -0.003615 -0.056308 -0.005840 2 C 0.495531 5.861374 0.432497 -0.054431 -0.506451 -0.056308 3 C -0.070656 0.432497 5.249170 0.074908 -0.054431 -0.003615 4 C -0.003615 -0.054431 0.074908 5.249170 0.432497 -0.070656 5 C -0.056308 -0.506451 -0.054431 0.432497 5.861374 0.495531 6 C -0.005840 -0.056308 -0.003615 -0.070656 0.495531 5.271460 7 H 0.389420 -0.047066 0.001756 -0.000026 0.000844 -0.000662 8 H -0.045471 0.423673 -0.045100 0.002996 -0.054264 0.001730 9 H 0.001730 -0.054264 0.002996 -0.045100 0.423673 -0.045471 10 H -0.000914 0.000986 0.000133 0.000592 -0.051636 0.393133 11 H -0.000662 0.000844 -0.000026 0.001756 -0.047066 0.389420 12 H 0.393133 -0.051636 0.000592 0.000133 0.000986 -0.000914 13 H 0.002009 -0.047776 0.387870 -0.001744 0.000581 -0.000011 14 H -0.000226 -0.052830 0.391244 -0.000161 0.001133 0.000104 15 H 0.000104 0.001133 -0.000161 0.391244 -0.052830 -0.000226 16 H -0.000011 0.000581 -0.001744 0.387870 -0.047776 0.002009 7 8 9 10 11 12 1 C 0.389420 -0.045471 0.001730 -0.000914 -0.000662 0.393133 2 C -0.047066 0.423673 -0.054264 0.000986 0.000844 -0.051636 3 C 0.001756 -0.045100 0.002996 0.000133 -0.000026 0.000592 4 C -0.000026 0.002996 -0.045100 0.000592 0.001756 0.000133 5 C 0.000844 -0.054264 0.423673 -0.051636 -0.047066 0.000986 6 C -0.000662 0.001730 -0.045471 0.393133 0.389420 -0.000914 7 H 0.463177 -0.000759 0.000117 0.000005 -0.000069 -0.022384 8 H -0.000759 0.505229 -0.030503 -0.000097 0.000117 0.001980 9 H 0.000117 -0.030503 0.505229 0.001980 -0.000759 -0.000097 10 H 0.000005 -0.000097 0.001980 0.466343 -0.022384 -0.000165 11 H -0.000069 0.000117 -0.000759 -0.022384 0.463177 0.000005 12 H -0.022384 0.001980 -0.000097 -0.000165 0.000005 0.466343 13 H -0.000049 -0.002141 0.000156 0.000001 0.000000 -0.000010 14 H 0.000027 0.002256 -0.000116 -0.000015 0.000001 0.001587 15 H 0.000001 -0.000116 0.002256 0.001587 0.000027 -0.000015 16 H 0.000000 0.000156 -0.002141 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002009 -0.000226 0.000104 -0.000011 2 C -0.047776 -0.052830 0.001133 0.000581 3 C 0.387870 0.391244 -0.000161 -0.001744 4 C -0.001744 -0.000161 0.391244 0.387870 5 C 0.000581 0.001133 -0.052830 -0.047776 6 C -0.000011 0.000104 -0.000226 0.002009 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002141 0.002256 -0.000116 0.000156 9 H 0.000156 -0.000116 0.002256 -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 0.482620 -0.032476 0.000011 -0.000108 14 H -0.032476 0.486142 -0.000137 0.000011 15 H 0.000011 -0.000137 0.486142 -0.032476 16 H -0.000108 0.000011 -0.032476 0.482620 Mulliken charges: 1 1 C -0.369683 2 C -0.345855 3 C -0.365434 4 C -0.365434 5 C -0.345855 6 C -0.369683 7 H 0.215669 8 H 0.240317 9 H 0.240317 10 H 0.210459 11 H 0.215669 12 H 0.210459 13 H 0.211069 14 H 0.203458 15 H 0.203458 16 H 0.211069 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056445 2 C -0.105538 3 C 0.049093 4 C 0.049093 5 C -0.105538 6 C 0.056445 Electronic spatial extent (au): = 605.1240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1820 Y= 0.4973 Z= 0.0000 Tot= 0.5295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7779 YY= -37.4058 ZZ= -42.7618 XY= 0.2093 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2040 YY= 1.5760 ZZ= -3.7800 XY= 0.2093 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2801 YYY= 6.6046 ZZZ= 0.0000 XYY= -0.6086 XXY= -1.1445 XXZ= 0.0000 XZZ= 4.6331 YZZ= -5.6236 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2713 YYYY= -291.7028 ZZZZ= -427.0046 XXXY= -48.7086 XXXZ= 0.0000 YYYX= -46.4761 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1354 XXZZ= -82.8191 YYZZ= -100.7342 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.3478 N-N= 2.265226004045D+02 E-N=-9.906900715329D+02 KE= 2.308280686183D+02 Symmetry A' KE= 1.149078425485D+02 Symmetry A" KE= 1.159202260698D+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 0.007089417 -0.053881702 -0.008238917 2 6 -0.133927031 -0.010112550 -0.099586362 3 6 -0.004267450 0.021811266 -0.016182228 4 6 0.008141927 0.025778065 -0.005000739 5 6 0.103150189 0.065671872 0.114032454 6 6 0.025435770 -0.048017083 0.008292094 7 1 0.007891384 -0.007289489 0.017041709 8 1 -0.066478835 -0.015430323 -0.037772374 9 1 0.043700796 0.019789846 0.061505162 10 1 0.004977177 -0.005588366 -0.012493858 11 1 -0.013964237 -0.014275886 -0.002651335 12 1 0.013406113 -0.002893961 -0.004898951 13 1 0.016683531 0.012621703 0.012336584 14 1 0.014461213 0.008778878 0.006520413 15 1 -0.009720369 0.001048962 -0.015268441 16 1 -0.016579597 0.001988767 -0.017635212 ------------------------------------------------------------------- Cartesian Forces: Max 0.133927031 RMS 0.040493880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112785923 RMS 0.036715518 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01764 0.01841 0.01841 0.03172 Eigenvalues --- 0.03227 0.03673 0.03856 0.04860 0.04876 Eigenvalues --- 0.05069 0.05097 0.05180 0.05972 0.07411 Eigenvalues --- 0.07466 0.07727 0.08234 0.08391 0.08835 Eigenvalues --- 0.08841 0.10063 0.10231 0.12576 0.15996 Eigenvalues --- 0.16000 0.17477 0.21943 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.34597 0.38110 0.40746 Eigenvalues --- 0.41719 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 D11 1 0.23034 0.22308 0.22215 0.22215 0.22134 D15 D12 D27 D28 D23 1 0.22134 0.21959 0.21397 0.20116 0.20116 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05478 -0.05478 0.01908 0.05097 2 R2 -0.58253 0.58253 0.00000 0.01764 3 R3 0.00412 -0.00412 0.00000 0.01841 4 R4 0.00303 -0.00303 -0.03450 0.01841 5 R5 -0.05478 0.05478 -0.06978 0.03172 6 R6 0.00000 0.00000 0.00000 0.03227 7 R7 0.58253 -0.58253 0.00000 0.03673 8 R8 -0.00412 0.00412 0.07073 0.03856 9 R9 -0.00303 0.00303 0.00212 0.04860 10 R10 -0.05478 0.05478 0.00000 0.04876 11 R11 -0.00303 0.00303 0.00000 0.05069 12 R12 -0.00412 0.00412 0.00000 0.00732 13 R13 0.05478 -0.05478 -0.00613 0.05180 14 R14 0.00000 0.00000 -0.00148 0.05972 15 R15 0.00303 -0.00303 0.00000 0.07411 16 R16 0.00412 -0.00412 -0.01035 0.07466 17 A1 0.11366 -0.11366 -0.01312 0.07727 18 A2 -0.01403 0.01403 0.00000 0.08234 19 A3 -0.01327 0.01327 0.00080 0.08391 20 A4 0.03507 -0.03507 0.00000 0.08835 21 A5 -0.00572 0.00572 0.00068 0.08841 22 A6 -0.01875 0.01875 0.00000 0.10063 23 A7 0.00038 -0.00038 -0.08348 0.10231 24 A8 -0.00983 0.00983 0.00000 0.12576 25 A9 0.00945 -0.00945 0.00087 0.15996 26 A10 -0.11335 0.11335 0.00000 0.16000 27 A11 0.03652 -0.03652 0.00000 0.17477 28 A12 0.03440 -0.03440 0.06563 0.21943 29 A13 -0.03824 0.03824 0.00164 0.34434 30 A14 0.00307 -0.00307 0.00000 0.34437 31 A15 0.03170 -0.03170 -0.01410 0.34437 32 A16 -0.11335 0.11335 0.00000 0.34437 33 A17 0.00307 -0.00307 0.00100 0.34440 34 A18 -0.03824 0.03824 0.00000 0.34441 35 A19 0.03440 -0.03440 -0.01290 0.34441 36 A20 0.03652 -0.03652 0.00000 0.34441 37 A21 0.03170 -0.03170 0.00000 0.34597 38 A22 0.00038 -0.00038 -0.03030 0.34597 39 A23 0.00945 -0.00945 0.00000 0.38110 40 A24 -0.00983 0.00983 0.00000 0.40746 41 A25 0.11366 -0.11366 -0.01922 0.41719 42 A26 -0.00572 0.00572 -0.07242 0.42884 43 A27 0.03507 -0.03507 0.000001000.00000 44 A28 -0.01327 0.01327 0.000001000.00000 45 A29 -0.01403 0.01403 0.000001000.00000 46 A30 -0.01875 0.01875 0.000001000.00000 47 D1 0.05544 -0.05544 0.000001000.00000 48 D2 0.05513 -0.05513 0.000001000.00000 49 D3 0.16691 -0.16691 0.000001000.00000 50 D4 0.16660 -0.16660 0.000001000.00000 51 D5 -0.00117 0.00117 0.000001000.00000 52 D6 -0.00148 0.00148 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01527 0.01527 0.000001000.00000 55 D9 -0.00824 0.00824 0.000001000.00000 56 D10 0.00824 -0.00824 0.000001000.00000 57 D11 -0.00703 0.00703 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01527 -0.01527 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00703 -0.00703 0.000001000.00000 62 D16 0.05564 -0.05564 0.000001000.00000 63 D17 0.16246 -0.16246 0.000001000.00000 64 D18 0.00256 -0.00256 0.000001000.00000 65 D19 0.05591 -0.05591 0.000001000.00000 66 D20 0.16273 -0.16273 0.000001000.00000 67 D21 0.00284 -0.00284 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01721 0.01721 0.000001000.00000 70 D24 -0.00435 0.00435 0.000001000.00000 71 D25 0.00435 -0.00435 0.000001000.00000 72 D26 -0.01286 0.01286 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01721 -0.01721 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01286 -0.01286 0.000001000.00000 77 D31 -0.05564 0.05564 0.000001000.00000 78 D32 -0.05591 0.05591 0.000001000.00000 79 D33 -0.00256 0.00256 0.000001000.00000 80 D34 -0.00284 0.00284 0.000001000.00000 81 D35 -0.16246 0.16246 0.000001000.00000 82 D36 -0.16273 0.16273 0.000001000.00000 83 D37 -0.05544 0.05544 0.000001000.00000 84 D38 0.00117 -0.00117 0.000001000.00000 85 D39 -0.16691 0.16691 0.000001000.00000 86 D40 -0.05513 0.05513 0.000001000.00000 87 D41 0.00148 -0.00148 0.000001000.00000 88 D42 -0.16660 0.16660 0.000001000.00000 RFO step: Lambda0=5.731664345D-02 Lambda=-1.26617198D-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)= 0.03524056 RMS(Int)= 0.00317789 Iteration 2 RMS(Cart)= 0.00446140 RMS(Int)= 0.00025457 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025456 ClnCor: largest displacement from symmetrization is 2.72D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67505 -0.08903 0.00000 0.00965 0.00966 2.68471 R2 4.67788 0.11279 0.00000 -0.16181 -0.16189 4.51599 R3 2.06599 -0.01546 0.00000 -0.00044 -0.00044 2.06555 R4 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R5 2.68694 -0.05788 0.00000 -0.02456 -0.02458 2.66236 R6 2.06334 -0.04285 0.00000 -0.00510 -0.00510 2.05824 R7 4.60504 0.08802 0.00000 0.23023 0.23030 4.83535 R8 2.06599 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R9 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R10 2.68694 -0.05788 0.00000 -0.02456 -0.02458 2.66236 R11 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R12 2.06599 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R13 2.67505 -0.08903 0.00000 0.00965 0.00966 2.68471 R14 2.06334 -0.04285 0.00000 -0.00510 -0.00510 2.05824 R15 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R16 2.06599 -0.01546 0.00000 -0.00044 -0.00044 2.06555 A1 1.39953 0.04227 0.00000 0.04987 0.04976 1.44929 A2 2.12150 -0.00342 0.00000 -0.00581 -0.00695 2.11455 A3 2.09478 -0.00628 0.00000 -0.00563 -0.00583 2.08895 A4 1.73128 0.01525 0.00000 0.01576 0.01610 1.74738 A5 1.86836 -0.05297 0.00000 -0.01401 -0.01402 1.85434 A6 2.02206 0.00758 0.00000 -0.00530 -0.00556 2.01650 A7 2.18806 0.06034 0.00000 0.00842 0.00843 2.19649 A8 2.04818 -0.03095 0.00000 -0.00766 -0.00767 2.04051 A9 2.04694 -0.02947 0.00000 -0.00078 -0.00080 2.04613 A10 1.41403 0.04896 0.00000 -0.02639 -0.02646 1.38757 A11 2.09406 -0.00989 0.00000 0.01055 0.01009 2.10416 A12 2.06765 -0.01340 0.00000 0.00889 0.00841 2.07607 A13 1.89768 0.01090 0.00000 -0.01071 -0.01060 1.88708 A14 2.04512 -0.05664 0.00000 -0.01215 -0.01200 2.03312 A15 1.89869 0.01841 0.00000 0.01418 0.01383 1.91252 A16 1.41403 0.04896 0.00000 -0.02639 -0.02646 1.38757 A17 2.04512 -0.05664 0.00000 -0.01215 -0.01200 2.03312 A18 1.89768 0.01090 0.00000 -0.01071 -0.01060 1.88708 A19 2.06765 -0.01340 0.00000 0.00889 0.00841 2.07607 A20 2.09406 -0.00989 0.00000 0.01055 0.01009 2.10416 A21 1.89869 0.01841 0.00000 0.01418 0.01383 1.91252 A22 2.18806 0.06034 0.00000 0.00842 0.00843 2.19649 A23 2.04694 -0.02947 0.00000 -0.00078 -0.00080 2.04613 A24 2.04818 -0.03095 0.00000 -0.00766 -0.00767 2.04051 A25 1.39953 0.04227 0.00000 0.04987 0.04976 1.44929 A26 1.86836 -0.05297 0.00000 -0.01401 -0.01402 1.85434 A27 1.73128 0.01525 0.00000 0.01576 0.01610 1.74738 A28 2.09478 -0.00628 0.00000 -0.00563 -0.00583 2.08895 A29 2.12150 -0.00342 0.00000 -0.00581 -0.00695 2.11455 A30 2.02206 0.00758 0.00000 -0.00530 -0.00556 2.01650 D1 1.89342 -0.07222 0.00000 -0.00246 -0.00251 1.89091 D2 -1.24425 -0.04826 0.00000 0.00457 0.00452 -1.23973 D3 -2.73477 -0.02838 0.00000 0.04684 0.04667 -2.68810 D4 0.41074 -0.00442 0.00000 0.05387 0.05370 0.46444 D5 0.07644 -0.03457 0.00000 -0.01401 -0.01397 0.06247 D6 -3.06123 -0.01061 0.00000 -0.00698 -0.00694 -3.06817 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06924 -0.00579 0.00000 -0.00724 -0.00692 -2.07616 D9 2.10595 -0.00146 0.00000 -0.00331 -0.00271 2.10324 D10 -2.10595 0.00146 0.00000 0.00331 0.00271 -2.10324 D11 2.10799 -0.00433 0.00000 -0.00393 -0.00421 2.10378 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06924 0.00579 0.00000 0.00724 0.00692 2.07616 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10799 0.00433 0.00000 0.00393 0.00421 -2.10378 D16 -1.90052 0.06930 0.00000 0.03980 0.03971 -1.86081 D17 2.52379 0.02961 0.00000 0.06674 0.06689 2.59068 D18 0.12622 0.02924 0.00000 0.01284 0.01270 0.13892 D19 1.23716 0.04535 0.00000 0.03276 0.03264 1.26980 D20 -0.62171 0.00566 0.00000 0.05970 0.05982 -0.56189 D21 -3.01929 0.00529 0.00000 0.00580 0.00563 -3.01365 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05027 0.00417 0.00000 -0.00416 -0.00409 2.04618 D24 -2.07215 -0.00430 0.00000 -0.00316 -0.00321 -2.07536 D25 2.07215 0.00430 0.00000 0.00316 0.00321 2.07536 D26 -2.16076 0.00847 0.00000 -0.00099 -0.00088 -2.16164 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05027 -0.00417 0.00000 0.00416 0.00409 -2.04618 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16076 -0.00847 0.00000 0.00099 0.00088 2.16164 D31 1.90052 -0.06930 0.00000 -0.03980 -0.03971 1.86081 D32 -1.23716 -0.04535 0.00000 -0.03276 -0.03264 -1.26980 D33 -0.12622 -0.02924 0.00000 -0.01284 -0.01270 -0.13892 D34 3.01929 -0.00529 0.00000 -0.00580 -0.00563 3.01365 D35 -2.52379 -0.02961 0.00000 -0.06674 -0.06689 -2.59068 D36 0.62171 -0.00566 0.00000 -0.05970 -0.05982 0.56189 D37 -1.89342 0.07222 0.00000 0.00246 0.00251 -1.89091 D38 -0.07644 0.03457 0.00000 0.01401 0.01397 -0.06247 D39 2.73477 0.02838 0.00000 -0.04684 -0.04667 2.68810 D40 1.24425 0.04826 0.00000 -0.00457 -0.00452 1.23973 D41 3.06123 0.01061 0.00000 0.00698 0.00694 3.06817 D42 -0.41074 0.00442 0.00000 -0.05387 -0.05370 -0.46444 Item Value Threshold Converged? Maximum Force 0.112786 0.000450 NO RMS Force 0.036716 0.000300 NO Maximum Displacement 0.093437 0.001800 NO RMS Displacement 0.038415 0.001200 NO Predicted change in Energy=-1.888107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013126 2.240116 -1.519492 2 6 0 -0.359855 0.978604 -1.532567 3 6 0 -0.851134 -0.210967 -0.959454 4 6 0 0.998343 0.380239 0.707020 5 6 0 1.118545 1.451191 -0.200452 6 6 0 0.714201 2.792276 0.036919 7 1 0 -0.818600 2.985726 -2.294712 8 1 0 0.612135 0.931817 -2.021796 9 1 0 1.551149 1.231983 -1.175695 10 1 0 0.211797 3.048512 0.973036 11 1 0 1.186297 3.626614 -0.488196 12 1 0 -1.957512 2.355068 -0.981624 13 1 0 -0.612485 -1.180074 -1.401889 14 1 0 -1.870948 -0.227906 -0.569475 15 1 0 0.682615 0.588369 1.731417 16 1 0 1.727874 -0.431952 0.706896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420685 0.000000 3 C 2.519463 1.408862 0.000000 4 C 3.530227 2.686725 2.558755 0.000000 5 C 2.627981 2.045369 2.686725 1.408862 0.000000 6 C 2.389760 2.627981 3.530227 2.519463 1.420685 7 H 1.093042 2.195415 3.464508 4.370382 3.239328 8 H 2.146026 1.089173 2.139084 2.810664 1.960483 9 H 2.776694 1.960483 2.810664 2.139084 1.089173 10 H 2.892513 3.299901 3.935549 2.794476 2.179610 11 H 2.797035 3.239328 4.370382 3.464508 2.195415 12 H 1.092878 2.179610 2.794476 3.935549 3.299901 13 H 3.445583 2.177336 1.091728 3.078448 3.370975 14 H 2.780203 2.160235 1.091966 3.198767 3.448567 15 H 4.021468 3.448567 3.198767 1.091966 2.160235 16 H 4.428299 3.370975 3.078448 1.091728 2.177336 6 7 8 9 10 6 C 0.000000 7 H 2.797035 0.000000 8 H 2.776694 2.517941 0.000000 9 H 2.146026 3.153335 1.299128 0.000000 10 H 1.092878 3.426928 3.689131 3.116197 0.000000 11 H 1.093042 2.773779 3.153335 2.517941 1.849068 12 H 2.892513 1.849068 3.116197 3.689131 3.001243 13 H 4.428299 4.265384 2.518742 3.248153 4.919415 14 H 4.021468 3.796223 3.101595 3.769553 4.177569 15 H 2.780203 4.920435 3.769553 3.101595 2.617081 16 H 3.445583 5.212936 3.248153 2.518742 3.805647 11 12 13 14 15 11 H 0.000000 12 H 3.426928 0.000000 13 H 5.212936 3.805647 0.000000 14 H 4.920435 2.617081 1.784170 0.000000 15 H 3.796223 4.177569 3.823909 3.532858 0.000000 16 H 4.265384 4.919415 3.237892 3.823909 1.784170 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 0.725947 1.047892 1.194880 2 6 0 -0.377511 0.169782 1.022684 3 6 0 -0.377511 -1.215498 1.279378 4 6 0 -0.377511 -1.215498 -1.279378 5 6 0 -0.377511 0.169782 -1.022684 6 6 0 0.725947 1.047892 -1.194880 7 1 0 0.576091 2.113451 1.386889 8 1 0 -1.302397 0.607576 0.649564 9 1 0 -1.302397 0.607576 -0.649564 10 1 0 1.695089 0.645813 -1.500622 11 1 0 0.576091 2.113451 -1.386889 12 1 0 1.695089 0.645813 1.500622 13 1 0 -1.285787 -1.717093 1.618946 14 1 0 0.491448 -1.662803 1.766429 15 1 0 0.491448 -1.662803 -1.766429 16 1 0 -1.285787 -1.717093 -1.618946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2903561 3.7139129 2.2899414 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 225.7651387440 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000674 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.438236690 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 0.015966360 -0.020836140 0.014417658 2 6 -0.114498086 -0.047068064 -0.077270562 3 6 -0.015941750 0.035794377 -0.044333217 4 6 0.030499620 0.050639887 -0.002487145 5 6 0.093611253 0.019456446 0.110246697 6 6 -0.007331450 -0.028283549 -0.006574871 7 1 0.005667960 -0.009576549 0.013881354 8 1 -0.053813530 -0.011354332 -0.029163661 9 1 0.033665727 0.016609405 0.049659667 10 1 0.006292876 -0.005514020 -0.011689129 11 1 -0.010125053 -0.014624964 -0.000348966 12 1 0.012564568 -0.003509202 -0.006038011 13 1 0.018327250 0.011033075 0.015295924 14 1 0.013627793 0.007765013 0.006796826 15 1 -0.009604558 0.000338528 -0.014136721 16 1 -0.018908981 -0.000869909 -0.018255843 ------------------------------------------------------------------- Cartesian Forces: Max 0.114498086 RMS 0.035983792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091521331 RMS 0.030688934 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 --- -0.15718 0.00718 0.01775 0.01841 0.01973 Eigenvalues --- 0.03208 0.03439 0.03797 0.04752 0.04765 Eigenvalues --- 0.05226 0.05277 0.05594 0.06013 0.07435 Eigenvalues --- 0.07456 0.07822 0.08112 0.08257 0.08665 Eigenvalues --- 0.08723 0.10090 0.11348 0.12453 0.15980 Eigenvalues --- 0.15999 0.17539 0.21958 0.34402 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34571 0.34597 0.37535 0.38212 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 D4 D42 D39 1 0.57713 -0.57523 -0.17151 0.17151 0.17134 D3 D17 D35 D36 D20 1 -0.17134 -0.16871 0.16871 0.16843 -0.16843 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05455 -0.05455 -0.02186 -0.15718 2 R2 -0.57713 0.57713 0.00000 0.00718 3 R3 0.00411 -0.00411 0.00000 0.01775 4 R4 0.00303 -0.00303 0.00000 0.01841 5 R5 -0.05424 0.05424 0.00622 0.01973 6 R6 0.00014 -0.00014 0.00000 0.03208 7 R7 0.57523 -0.57523 -0.01405 0.03439 8 R8 -0.00402 0.00402 0.00000 0.03797 9 R9 -0.00294 0.00294 0.00998 0.04752 10 R10 -0.05424 0.05424 0.00000 0.04765 11 R11 -0.00294 0.00294 0.03735 0.05226 12 R12 -0.00402 0.00402 0.00000 0.05277 13 R13 0.05455 -0.05455 0.04860 0.05594 14 R14 0.00014 -0.00014 0.00657 0.06013 15 R15 0.00303 -0.00303 -0.00247 0.07435 16 R16 0.00411 -0.00411 0.00000 0.07456 17 A1 0.11182 -0.11182 -0.00427 0.07822 18 A2 -0.02002 0.02002 0.00000 0.08112 19 A3 -0.01580 0.01580 -0.00341 0.08257 20 A4 0.04188 -0.04188 0.00222 0.08665 21 A5 0.00146 -0.00146 0.00000 0.08723 22 A6 -0.02311 0.02311 0.00000 0.10090 23 A7 -0.00033 0.00033 -0.08580 0.11348 24 A8 -0.00935 0.00935 0.00000 0.12453 25 A9 0.00967 -0.00967 0.00015 0.15980 26 A10 -0.11257 0.11257 0.00000 0.15999 27 A11 0.03385 -0.03385 0.00000 0.17539 28 A12 0.03245 -0.03245 0.05669 0.21958 29 A13 -0.04300 0.04300 -0.00977 0.34402 30 A14 -0.00244 0.00244 0.00018 0.34434 31 A15 0.03509 -0.03509 0.00000 0.34437 32 A16 -0.11257 0.11257 0.00000 0.34437 33 A17 -0.00244 0.00244 -0.00066 0.34439 34 A18 -0.04300 0.04300 -0.00254 0.34441 35 A19 0.03245 -0.03245 0.00000 0.34441 36 A20 0.03385 -0.03385 0.00000 0.34441 37 A21 0.03509 -0.03509 -0.02921 0.34571 38 A22 -0.00033 0.00033 0.00000 0.34597 39 A23 0.00967 -0.00967 -0.01989 0.37535 40 A24 -0.00935 0.00935 0.00000 0.38212 41 A25 0.11182 -0.11182 0.00000 0.40721 42 A26 0.00146 -0.00146 -0.06707 0.42816 43 A27 0.04188 -0.04188 0.000001000.00000 44 A28 -0.01580 0.01580 0.000001000.00000 45 A29 -0.02002 0.02002 0.000001000.00000 46 A30 -0.02311 0.02311 0.000001000.00000 47 D1 0.05516 -0.05516 0.000001000.00000 48 D2 0.05533 -0.05533 0.000001000.00000 49 D3 0.17134 -0.17134 0.000001000.00000 50 D4 0.17151 -0.17151 0.000001000.00000 51 D5 -0.00848 0.00848 0.000001000.00000 52 D6 -0.00831 0.00831 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01326 0.01326 0.000001000.00000 55 D9 -0.00677 0.00677 0.000001000.00000 56 D10 0.00677 -0.00677 0.000001000.00000 57 D11 -0.00649 0.00649 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01326 -0.01326 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00649 -0.00649 0.000001000.00000 62 D16 0.05437 -0.05437 0.000001000.00000 63 D17 0.16871 -0.16871 0.000001000.00000 64 D18 -0.00575 0.00575 0.000001000.00000 65 D19 0.05410 -0.05410 0.000001000.00000 66 D20 0.16843 -0.16843 0.000001000.00000 67 D21 -0.00603 0.00603 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01619 0.01619 0.000001000.00000 70 D24 -0.00640 0.00640 0.000001000.00000 71 D25 0.00640 -0.00640 0.000001000.00000 72 D26 -0.00979 0.00979 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01619 -0.01619 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00979 -0.00979 0.000001000.00000 77 D31 -0.05437 0.05437 0.000001000.00000 78 D32 -0.05410 0.05410 0.000001000.00000 79 D33 0.00575 -0.00575 0.000001000.00000 80 D34 0.00603 -0.00603 0.000001000.00000 81 D35 -0.16871 0.16871 0.000001000.00000 82 D36 -0.16843 0.16843 0.000001000.00000 83 D37 -0.05516 0.05516 0.000001000.00000 84 D38 0.00848 -0.00848 0.000001000.00000 85 D39 -0.17134 0.17134 0.000001000.00000 86 D40 -0.05533 0.05533 0.000001000.00000 87 D41 0.00831 -0.00831 0.000001000.00000 88 D42 -0.17151 0.17151 0.000001000.00000 RFO step: Lambda0=2.982593672D-03 Lambda=-8.82427561D-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)= 0.07125490 RMS(Int)= 0.00248283 Iteration 2 RMS(Cart)= 0.00323795 RMS(Int)= 0.00048766 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00048762 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048762 ClnCor: largest displacement from symmetrization is 2.37D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68471 -0.05435 0.00000 -0.03246 -0.03246 2.65225 R2 4.51599 0.07187 0.00000 0.20527 0.20527 4.72126 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 2.66236 -0.07740 0.00000 -0.04139 -0.04139 2.62098 R6 2.05824 -0.03444 0.00000 -0.02208 -0.02208 2.03616 R7 4.83535 0.09152 0.00000 0.09989 0.09988 4.93523 R8 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R9 2.06352 -0.01042 0.00000 -0.00659 -0.00659 2.05693 R10 2.66236 -0.07740 0.00000 -0.04139 -0.04139 2.62098 R11 2.06352 -0.01042 0.00000 -0.00659 -0.00659 2.05693 R12 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R13 2.68471 -0.05435 0.00000 -0.03246 -0.03246 2.65225 R14 2.05824 -0.03444 0.00000 -0.02208 -0.02208 2.03616 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 1.44929 0.03982 0.00000 0.04332 0.04240 1.49169 A2 2.11455 -0.00475 0.00000 -0.00398 -0.00442 2.11013 A3 2.08895 -0.00597 0.00000 -0.00604 -0.00526 2.08369 A4 1.74738 0.01122 0.00000 0.00954 0.01005 1.75743 A5 1.85434 -0.04364 0.00000 -0.05115 -0.05098 1.80336 A6 2.01650 0.00723 0.00000 0.00865 0.00843 2.02493 A7 2.19649 0.04570 0.00000 0.03239 0.03243 2.22892 A8 2.04051 -0.02185 0.00000 -0.01361 -0.01393 2.02658 A9 2.04613 -0.02404 0.00000 -0.01911 -0.01942 2.02671 A10 1.38757 0.03391 0.00000 0.06285 0.06215 1.44972 A11 2.10416 -0.00571 0.00000 -0.00962 -0.01056 2.09359 A12 2.07607 -0.00886 0.00000 -0.01292 -0.01142 2.06465 A13 1.88708 0.00874 0.00000 0.01283 0.01329 1.90037 A14 2.03312 -0.04732 0.00000 -0.06389 -0.06391 1.96921 A15 1.91252 0.01559 0.00000 0.01332 0.01287 1.92540 A16 1.38757 0.03391 0.00000 0.06285 0.06215 1.44972 A17 2.03312 -0.04732 0.00000 -0.06389 -0.06391 1.96921 A18 1.88708 0.00874 0.00000 0.01283 0.01329 1.90037 A19 2.07607 -0.00886 0.00000 -0.01292 -0.01142 2.06465 A20 2.10416 -0.00571 0.00000 -0.00962 -0.01056 2.09359 A21 1.91252 0.01559 0.00000 0.01332 0.01287 1.92540 A22 2.19649 0.04570 0.00000 0.03239 0.03243 2.22892 A23 2.04613 -0.02404 0.00000 -0.01911 -0.01942 2.02671 A24 2.04051 -0.02185 0.00000 -0.01361 -0.01393 2.02658 A25 1.44929 0.03982 0.00000 0.04332 0.04240 1.49169 A26 1.85434 -0.04364 0.00000 -0.05115 -0.05098 1.80336 A27 1.74738 0.01122 0.00000 0.00954 0.01005 1.75743 A28 2.08895 -0.00597 0.00000 -0.00604 -0.00526 2.08369 A29 2.11455 -0.00475 0.00000 -0.00398 -0.00442 2.11013 A30 2.01650 0.00723 0.00000 0.00865 0.00843 2.02493 D1 1.89091 -0.05876 0.00000 -0.10373 -0.10401 1.78690 D2 -1.23973 -0.03691 0.00000 -0.06548 -0.06549 -1.30522 D3 -2.68810 -0.02180 0.00000 -0.06669 -0.06708 -2.75519 D4 0.46444 0.00004 0.00000 -0.02844 -0.02856 0.43588 D5 0.06247 -0.03056 0.00000 -0.06885 -0.06890 -0.00643 D6 -3.06817 -0.00872 0.00000 -0.03060 -0.03037 -3.09855 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07616 -0.00341 0.00000 -0.00410 -0.00338 -2.07955 D9 2.10324 0.00015 0.00000 0.00146 0.00194 2.10518 D10 -2.10324 -0.00015 0.00000 -0.00146 -0.00194 -2.10518 D11 2.10378 -0.00355 0.00000 -0.00557 -0.00533 2.09846 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07616 0.00341 0.00000 0.00410 0.00338 2.07955 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10378 0.00355 0.00000 0.00557 0.00533 -2.09846 D16 -1.86081 0.06051 0.00000 0.09393 0.09408 -1.76673 D17 2.59068 0.03111 0.00000 0.04339 0.04381 2.63449 D18 0.13892 0.02370 0.00000 0.05312 0.05316 0.19208 D19 1.26980 0.03861 0.00000 0.05560 0.05559 1.32539 D20 -0.56189 0.00922 0.00000 0.00507 0.00531 -0.55658 D21 -3.01365 0.00180 0.00000 0.01479 0.01467 -2.99898 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04618 0.00358 0.00000 0.01171 0.01037 2.05655 D24 -2.07536 -0.00292 0.00000 -0.00654 -0.00750 -2.08286 D25 2.07536 0.00292 0.00000 0.00654 0.00750 2.08286 D26 -2.16164 0.00650 0.00000 0.01825 0.01787 -2.14377 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04618 -0.00358 0.00000 -0.01171 -0.01037 -2.05655 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16164 -0.00650 0.00000 -0.01825 -0.01787 2.14377 D31 1.86081 -0.06051 0.00000 -0.09393 -0.09408 1.76673 D32 -1.26980 -0.03861 0.00000 -0.05560 -0.05559 -1.32539 D33 -0.13892 -0.02370 0.00000 -0.05312 -0.05316 -0.19208 D34 3.01365 -0.00180 0.00000 -0.01479 -0.01467 2.99898 D35 -2.59068 -0.03111 0.00000 -0.04339 -0.04381 -2.63449 D36 0.56189 -0.00922 0.00000 -0.00507 -0.00531 0.55658 D37 -1.89091 0.05876 0.00000 0.10373 0.10401 -1.78690 D38 -0.06247 0.03056 0.00000 0.06885 0.06890 0.00643 D39 2.68810 0.02180 0.00000 0.06669 0.06708 2.75519 D40 1.23973 0.03691 0.00000 0.06548 0.06549 1.30522 D41 3.06817 0.00872 0.00000 0.03060 0.03037 3.09855 D42 -0.46444 -0.00004 0.00000 0.02844 0.02856 -0.43588 Item Value Threshold Converged? Maximum Force 0.091521 0.000450 NO RMS Force 0.030689 0.000300 NO Maximum Displacement 0.285310 0.001800 NO RMS Displacement 0.072318 0.001200 NO Predicted change in Energy=-1.020745D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048388 2.220764 -1.556885 2 6 0 -0.445179 0.954477 -1.606816 3 6 0 -0.866080 -0.210842 -0.983490 4 6 0 1.021601 0.392577 0.717408 5 6 0 1.200340 1.480485 -0.124119 6 6 0 0.757454 2.798022 0.070271 7 1 0 -0.863233 2.958564 -2.333913 8 1 0 0.476725 0.889805 -2.160796 9 1 0 1.702129 1.281519 -1.056644 10 1 0 0.208674 3.048578 0.975333 11 1 0 1.234281 3.629058 -0.443945 12 1 0 -1.959557 2.355479 -0.978355 13 1 0 -0.641940 -1.177037 -1.429996 14 1 0 -1.855156 -0.224726 -0.529259 15 1 0 0.642980 0.573831 1.721691 16 1 0 1.754645 -0.410941 0.729451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403509 0.000000 3 C 2.504940 1.386961 0.000000 4 C 3.577643 2.805208 2.611611 0.000000 5 C 2.767238 2.276578 2.805208 1.386961 0.000000 6 C 2.498385 2.767238 3.577643 2.504940 1.403509 7 H 1.087384 2.172511 3.445110 4.409927 3.365448 8 H 2.112375 1.077489 2.097760 2.971227 2.240664 9 H 2.949197 2.240664 2.971227 2.097760 1.077489 10 H 2.945778 3.388256 3.951696 2.789573 2.156644 11 H 2.903877 3.365448 4.409927 3.445110 2.172511 12 H 1.087692 2.156644 2.789573 3.951696 3.388256 13 H 3.424376 2.147867 1.087723 3.137261 3.487368 14 H 2.772601 2.130654 1.088481 3.195462 3.522490 15 H 4.040071 3.522490 3.195462 1.088481 2.130654 16 H 4.473276 3.487368 3.137261 1.087723 2.147867 6 7 8 9 10 6 C 0.000000 7 H 2.903877 0.000000 8 H 2.949197 2.470874 0.000000 9 H 2.112375 3.320388 1.695348 0.000000 10 H 1.087692 3.479684 3.816734 3.079259 0.000000 11 H 1.087384 2.901914 3.320388 2.470874 1.844770 12 H 2.945778 1.844770 3.079259 3.816734 2.999752 13 H 4.473276 4.239013 2.461162 3.417389 4.936090 14 H 4.040071 3.791309 3.056430 3.898870 4.151833 15 H 2.772601 4.939995 3.898870 3.056430 2.621077 16 H 3.424376 5.252719 3.417389 2.461162 3.797205 11 12 13 14 15 11 H 0.000000 12 H 3.479684 0.000000 13 H 5.252719 3.797205 0.000000 14 H 4.939995 2.621077 1.786090 0.000000 15 H 3.791309 4.151833 3.827492 3.456176 0.000000 16 H 4.239013 4.936090 3.315680 3.827492 1.786090 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 0.715539 1.045956 1.249193 2 6 0 -0.373590 0.167699 1.138289 3 6 0 -0.373590 -1.209109 1.305805 4 6 0 -0.373590 -1.209109 -1.305805 5 6 0 -0.373590 0.167699 -1.138289 6 6 0 0.715539 1.045956 -1.249193 7 1 0 0.561958 2.103362 1.450957 8 1 0 -1.312037 0.610240 0.847674 9 1 0 -1.312037 0.610240 -0.847674 10 1 0 1.697097 0.650007 -1.499876 11 1 0 0.561958 2.103362 -1.450957 12 1 0 1.697097 0.650007 1.499876 13 1 0 -1.270761 -1.713387 1.657840 14 1 0 0.513586 -1.677496 1.728088 15 1 0 0.513586 -1.677496 -1.728088 16 1 0 -1.270761 -1.713387 -1.657840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3264649 3.4178103 2.1834522 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 222.9143191010 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002029 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.509923346 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 0.012975257 -0.020017768 0.015314840 2 6 -0.058663340 -0.013915877 -0.042665709 3 6 -0.017755762 0.019471588 -0.021552794 4 6 0.014585279 0.029809769 0.007588154 5 6 0.047451192 0.020004836 0.052948963 6 6 -0.008315221 -0.026823511 -0.003868980 7 1 0.006221578 -0.005888701 0.012312528 8 1 -0.017207299 -0.003575266 -0.012430898 9 1 0.013670297 0.006295108 0.015391410 10 1 0.004763726 -0.002473243 -0.008465297 11 1 -0.009904637 -0.011043628 -0.002218024 12 1 0.008582322 -0.001252585 -0.005024546 13 1 0.017171054 0.008501671 0.013497198 14 1 0.011689683 0.004853781 0.007222628 15 1 -0.008946066 -0.001742670 -0.011371247 16 1 -0.016318064 -0.002203505 -0.016678226 ------------------------------------------------------------------- Cartesian Forces: Max 0.058663340 RMS 0.019330971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037323368 RMS 0.013792382 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 --- -0.18111 0.00660 0.01802 0.01848 0.02000 Eigenvalues --- 0.02501 0.03147 0.04191 0.04781 0.05186 Eigenvalues --- 0.05479 0.05587 0.05939 0.06794 0.07367 Eigenvalues --- 0.07711 0.07937 0.07945 0.08261 0.08315 Eigenvalues --- 0.08407 0.10195 0.12184 0.15350 0.15971 Eigenvalues --- 0.15982 0.17762 0.32045 0.34347 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34597 0.36927 0.38494 0.39954 Eigenvalues --- 0.40870 0.529231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D4 1 0.58071 -0.57721 0.17000 -0.17000 -0.16955 D42 D17 D35 D36 D20 1 0.16955 -0.16577 0.16577 0.16576 -0.16576 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05475 -0.05475 -0.01047 -0.18111 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 -0.05404 0.05404 0.00122 0.02000 6 R6 0.00025 -0.00025 -0.02016 0.02501 7 R7 0.57721 -0.57721 0.00000 0.03147 8 R8 -0.00399 0.00399 0.00000 0.04191 9 R9 -0.00292 0.00292 0.01075 0.04781 10 R10 -0.05404 0.05404 0.00000 0.05186 11 R11 -0.00292 0.00292 0.00000 0.05479 12 R12 -0.00399 0.00399 0.00337 0.05587 13 R13 0.05475 -0.05475 0.00229 0.05939 14 R14 0.00025 -0.00025 0.00160 0.06794 15 R15 0.00310 -0.00310 0.00000 0.07367 16 R16 0.00419 -0.00419 -0.00372 0.07711 17 A1 0.11189 -0.11189 0.00000 0.07937 18 A2 -0.02319 0.02319 0.00075 0.07945 19 A3 -0.01376 0.01376 0.00401 0.08261 20 A4 0.04215 -0.04215 0.00000 0.08315 21 A5 -0.00051 0.00051 0.01118 0.08407 22 A6 -0.02185 0.02185 0.00000 0.10195 23 A7 -0.00055 0.00055 0.00000 0.12184 24 A8 -0.00912 0.00912 -0.01977 0.15350 25 A9 0.00967 -0.00967 0.00100 0.15971 26 A10 -0.11299 0.11299 0.00000 0.15982 27 A11 0.03878 -0.03878 0.00000 0.17762 28 A12 0.03030 -0.03030 0.00638 0.32045 29 A13 -0.04400 0.04400 -0.01262 0.34347 30 A14 -0.00007 0.00007 -0.00030 0.34434 31 A15 0.03379 -0.03379 0.00000 0.34437 32 A16 -0.11299 0.11299 0.00000 0.34437 33 A17 -0.00007 0.00007 0.00018 0.34440 34 A18 -0.04400 0.04400 -0.00071 0.34440 35 A19 0.03030 -0.03030 0.00000 0.34441 36 A20 0.03878 -0.03878 0.00000 0.34441 37 A21 0.03379 -0.03379 0.00000 0.34597 38 A22 -0.00055 0.00055 0.00357 0.36927 39 A23 0.00967 -0.00967 0.00000 0.38494 40 A24 -0.00912 0.00912 -0.01027 0.39954 41 A25 0.11189 -0.11189 0.00000 0.40870 42 A26 -0.00051 0.00051 -0.05243 0.52923 43 A27 0.04215 -0.04215 0.000001000.00000 44 A28 -0.01376 0.01376 0.000001000.00000 45 A29 -0.02319 0.02319 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 0.17000 -0.17000 0.000001000.00000 50 D4 0.16955 -0.16955 0.000001000.00000 51 D5 -0.00643 0.00643 0.000001000.00000 52 D6 -0.00688 0.00688 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01123 0.01123 0.000001000.00000 55 D9 -0.00348 0.00348 0.000001000.00000 56 D10 0.00348 -0.00348 0.000001000.00000 57 D11 -0.00775 0.00775 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01123 -0.01123 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00775 -0.00775 0.000001000.00000 62 D16 0.05317 -0.05317 0.000001000.00000 63 D17 0.16577 -0.16577 0.000001000.00000 64 D18 -0.00431 0.00431 0.000001000.00000 65 D19 0.05317 -0.05317 0.000001000.00000 66 D20 0.16576 -0.16576 0.000001000.00000 67 D21 -0.00432 0.00432 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01355 0.01355 0.000001000.00000 70 D24 -0.00211 0.00211 0.000001000.00000 71 D25 0.00211 -0.00211 0.000001000.00000 72 D26 -0.01144 0.01144 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01355 -0.01355 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01144 -0.01144 0.000001000.00000 77 D31 -0.05317 0.05317 0.000001000.00000 78 D32 -0.05317 0.05317 0.000001000.00000 79 D33 0.00431 -0.00431 0.000001000.00000 80 D34 0.00432 -0.00432 0.000001000.00000 81 D35 -0.16577 0.16577 0.000001000.00000 82 D36 -0.16576 0.16576 0.000001000.00000 83 D37 -0.05495 0.05495 0.000001000.00000 84 D38 0.00643 -0.00643 0.000001000.00000 85 D39 -0.17000 0.17000 0.000001000.00000 86 D40 -0.05450 0.05450 0.000001000.00000 87 D41 0.00688 -0.00688 0.000001000.00000 88 D42 -0.16955 0.16955 0.000001000.00000 RFO step: Lambda0=6.037248909D-04 Lambda=-2.04986480D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06533836 RMS(Int)= 0.00391827 Iteration 2 RMS(Cart)= 0.00401260 RMS(Int)= 0.00156143 Iteration 3 RMS(Cart)= 0.00002567 RMS(Int)= 0.00156135 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00156135 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65225 -0.03732 0.00000 -0.03250 -0.03250 2.61975 R2 4.72126 0.02132 0.00000 0.00519 0.00509 4.72635 R3 2.05486 -0.01173 0.00000 -0.01893 -0.01893 2.03592 R4 2.05544 -0.01002 0.00000 -0.01513 -0.01513 2.04031 R5 2.62098 -0.03493 0.00000 -0.02708 -0.02709 2.59389 R6 2.03616 -0.00812 0.00000 0.01289 0.01289 2.04905 R7 4.93523 0.02985 0.00000 -0.08994 -0.08984 4.84538 R8 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R9 2.05693 -0.00767 0.00000 -0.01111 -0.01111 2.04582 R10 2.62098 -0.03493 0.00000 -0.02708 -0.02709 2.59389 R11 2.05693 -0.00767 0.00000 -0.01111 -0.01111 2.04582 R12 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R13 2.65225 -0.03732 0.00000 -0.03250 -0.03250 2.61975 R14 2.03616 -0.00812 0.00000 0.01289 0.01289 2.04905 R15 2.05544 -0.01002 0.00000 -0.01513 -0.01513 2.04031 R16 2.05486 -0.01173 0.00000 -0.01893 -0.01893 2.03592 A1 1.49169 0.01490 0.00000 0.03538 0.03953 1.53122 A2 2.11013 -0.00238 0.00000 -0.00095 -0.00088 2.10925 A3 2.08369 -0.00108 0.00000 0.00531 0.00491 2.08860 A4 1.75743 0.00278 0.00000 -0.05164 -0.05354 1.70389 A5 1.80336 -0.01824 0.00000 -0.02059 -0.02208 1.78128 A6 2.02493 0.00342 0.00000 0.00958 0.00881 2.03374 A7 2.22892 0.00533 0.00000 -0.06485 -0.06668 2.16224 A8 2.02658 -0.00356 0.00000 0.02787 0.02676 2.05335 A9 2.02671 -0.00229 0.00000 0.03304 0.03178 2.05849 A10 1.44972 0.01302 0.00000 0.05396 0.05813 1.50785 A11 2.09359 -0.00190 0.00000 0.00951 0.00970 2.10330 A12 2.06465 -0.00148 0.00000 0.01771 0.01807 2.08271 A13 1.90037 -0.00130 0.00000 -0.06787 -0.07131 1.82906 A14 1.96921 -0.02356 0.00000 -0.07376 -0.07545 1.89376 A15 1.92540 0.01019 0.00000 0.03111 0.02638 1.95178 A16 1.44972 0.01302 0.00000 0.05396 0.05813 1.50785 A17 1.96921 -0.02356 0.00000 -0.07376 -0.07545 1.89376 A18 1.90037 -0.00130 0.00000 -0.06787 -0.07131 1.82906 A19 2.06465 -0.00148 0.00000 0.01771 0.01807 2.08271 A20 2.09359 -0.00190 0.00000 0.00951 0.00970 2.10330 A21 1.92540 0.01019 0.00000 0.03111 0.02638 1.95178 A22 2.22892 0.00533 0.00000 -0.06485 -0.06668 2.16224 A23 2.02671 -0.00229 0.00000 0.03304 0.03178 2.05849 A24 2.02658 -0.00356 0.00000 0.02787 0.02676 2.05335 A25 1.49169 0.01490 0.00000 0.03538 0.03953 1.53122 A26 1.80336 -0.01824 0.00000 -0.02059 -0.02208 1.78128 A27 1.75743 0.00278 0.00000 -0.05164 -0.05354 1.70389 A28 2.08369 -0.00108 0.00000 0.00531 0.00491 2.08860 A29 2.11013 -0.00238 0.00000 -0.00095 -0.00088 2.10925 A30 2.02493 0.00342 0.00000 0.00958 0.00881 2.03374 D1 1.78690 -0.02749 0.00000 -0.11443 -0.11350 1.67340 D2 -1.30522 -0.01408 0.00000 -0.01490 -0.01506 -1.32029 D3 -2.75519 -0.01545 0.00000 -0.15364 -0.15239 -2.90757 D4 0.43588 -0.00205 0.00000 -0.05412 -0.05395 0.38193 D5 -0.00643 -0.01482 0.00000 -0.11082 -0.11083 -0.11725 D6 -3.09855 -0.00142 0.00000 -0.01130 -0.01239 -3.11094 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07955 -0.00152 0.00000 -0.01264 -0.01263 -2.09218 D9 2.10518 0.00020 0.00000 0.00412 0.00370 2.10888 D10 -2.10518 -0.00020 0.00000 -0.00412 -0.00370 -2.10888 D11 2.09846 -0.00172 0.00000 -0.01676 -0.01633 2.08213 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07955 0.00152 0.00000 0.01264 0.01263 2.09218 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09846 0.00172 0.00000 0.01676 0.01633 -2.08213 D16 -1.76673 0.02838 0.00000 0.10761 0.10573 -1.66100 D17 2.63449 0.02262 0.00000 0.15494 0.15398 2.78847 D18 0.19208 0.00832 0.00000 0.05386 0.05333 0.24542 D19 1.32539 0.01494 0.00000 0.00796 0.00689 1.33228 D20 -0.55658 0.00918 0.00000 0.05529 0.05514 -0.50144 D21 -2.99898 -0.00511 0.00000 -0.04579 -0.04550 -3.04449 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05655 0.00175 0.00000 0.03525 0.03379 2.09034 D24 -2.08286 -0.00213 0.00000 -0.02397 -0.02253 -2.10540 D25 2.08286 0.00213 0.00000 0.02397 0.02253 2.10540 D26 -2.14377 0.00389 0.00000 0.05922 0.05632 -2.08745 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05655 -0.00175 0.00000 -0.03525 -0.03379 -2.09034 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14377 -0.00389 0.00000 -0.05922 -0.05632 2.08745 D31 1.76673 -0.02838 0.00000 -0.10761 -0.10573 1.66100 D32 -1.32539 -0.01494 0.00000 -0.00796 -0.00689 -1.33228 D33 -0.19208 -0.00832 0.00000 -0.05386 -0.05333 -0.24542 D34 2.99898 0.00511 0.00000 0.04579 0.04550 3.04449 D35 -2.63449 -0.02262 0.00000 -0.15494 -0.15398 -2.78847 D36 0.55658 -0.00918 0.00000 -0.05529 -0.05514 0.50144 D37 -1.78690 0.02749 0.00000 0.11443 0.11350 -1.67340 D38 0.00643 0.01482 0.00000 0.11082 0.11083 0.11725 D39 2.75519 0.01545 0.00000 0.15364 0.15239 2.90757 D40 1.30522 0.01408 0.00000 0.01490 0.01506 1.32029 D41 3.09855 0.00142 0.00000 0.01130 0.01239 3.11094 D42 -0.43588 0.00205 0.00000 0.05412 0.05395 -0.38193 Item Value Threshold Converged? Maximum Force 0.037323 0.000450 NO RMS Force 0.013792 0.000300 NO Maximum Displacement 0.201920 0.001800 NO RMS Displacement 0.067075 0.001200 NO Predicted change in Energy=-3.182410D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046350 2.190803 -1.550584 2 6 0 -0.455522 0.943342 -1.679528 3 6 0 -0.852225 -0.167594 -0.977709 4 6 0 1.001092 0.424839 0.692225 5 6 0 1.272982 1.495878 -0.122057 6 6 0 0.761437 2.768682 0.078326 7 1 0 -0.849364 2.972015 -2.265859 8 1 0 0.452887 0.875207 -2.267648 9 1 0 1.808675 1.308600 -1.046012 10 1 0 0.197933 2.983279 0.973942 11 1 0 1.165093 3.615959 -0.450730 12 1 0 -1.935954 2.301158 -0.948801 13 1 0 -0.600576 -1.156978 -1.329439 14 1 0 -1.801122 -0.154840 -0.456698 15 1 0 0.548896 0.596370 1.660789 16 1 0 1.651414 -0.437104 0.699720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386312 0.000000 3 C 2.434729 1.372626 0.000000 4 C 3.512953 2.831216 2.564067 0.000000 5 C 2.811211 2.391389 2.831216 1.372626 0.000000 6 C 2.501077 2.811211 3.512953 2.434729 1.386312 7 H 1.077365 2.148117 3.393595 4.320017 3.358455 8 H 2.119595 1.084313 2.110614 3.043715 2.379359 9 H 3.030519 2.379359 3.043715 2.110614 1.084313 10 H 2.923951 3.410169 3.852243 2.696302 2.137594 11 H 2.851531 3.358455 4.320017 3.393595 2.148117 12 H 1.079684 2.137594 2.696302 3.852243 3.410169 13 H 3.384561 2.134233 1.079778 3.025659 3.464915 14 H 2.695980 2.124137 1.082599 3.083578 3.505277 15 H 3.924276 3.505277 3.083578 1.082599 2.124137 16 H 4.387219 3.464915 3.025659 1.079778 2.134233 6 7 8 9 10 6 C 0.000000 7 H 2.851531 0.000000 8 H 3.030519 2.468292 0.000000 9 H 2.119595 3.364543 1.875736 0.000000 10 H 1.079684 3.404889 3.875161 3.078840 0.000000 11 H 1.077365 2.787004 3.364543 2.468292 1.834495 12 H 2.923951 1.834495 3.078840 3.875161 2.952237 13 H 4.387219 4.241151 2.473822 3.458887 4.804676 14 H 3.924276 3.735790 3.069379 3.939490 3.986319 15 H 2.695980 4.797644 3.939490 3.069379 2.508440 16 H 3.384561 5.164363 3.458887 2.473822 3.726503 11 12 13 14 15 11 H 0.000000 12 H 3.404889 0.000000 13 H 5.164363 3.726503 0.000000 14 H 4.797644 2.508440 1.790885 0.000000 15 H 3.735790 3.986319 3.651983 3.251254 0.000000 16 H 4.241151 4.804676 3.115632 3.651983 1.790885 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 0.749697 0.981447 1.250539 2 6 0 -0.396455 0.203507 1.195694 3 6 0 -0.396455 -1.166401 1.282033 4 6 0 -0.396455 -1.166401 -1.282033 5 6 0 -0.396455 0.203507 -1.195694 6 6 0 0.749697 0.981447 -1.250539 7 1 0 0.687550 2.047475 1.393502 8 1 0 -1.327235 0.696363 0.937868 9 1 0 -1.327235 0.696363 -0.937868 10 1 0 1.699012 0.519243 -1.476119 11 1 0 0.687550 2.047475 -1.393502 12 1 0 1.699012 0.519243 1.476119 13 1 0 -1.294758 -1.698299 1.557816 14 1 0 0.494705 -1.676107 1.625627 15 1 0 0.494705 -1.676107 -1.625627 16 1 0 -1.294758 -1.698299 -1.557816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4552490 3.3809384 2.2250367 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 224.0902638496 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.000000 0.000000 0.020294 Ang= 2.33 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.544190274 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 0.016581594 -0.009415368 0.007970911 2 6 -0.038679220 -0.001106027 -0.026138902 3 6 -0.005994627 -0.000059066 -0.007744748 4 6 0.007580504 0.004280378 0.004487146 5 6 0.026715496 0.019798136 0.032785113 6 6 -0.005104120 -0.016347453 -0.011569037 7 1 0.003835184 -0.001281458 0.006065522 8 1 -0.016635036 -0.002581825 -0.005628033 9 1 0.006907893 0.004943939 0.015585361 10 1 0.001798812 -0.000843374 -0.004293191 11 1 -0.005454827 -0.004251115 -0.002305257 12 1 0.004242986 -0.000062066 -0.002090864 13 1 0.012887155 0.004776962 0.008602023 14 1 0.008293467 0.004784168 0.005026175 15 1 -0.006702399 -0.000009431 -0.008485874 16 1 -0.010272862 -0.002626400 -0.012266347 ------------------------------------------------------------------- Cartesian Forces: Max 0.038679220 RMS 0.012031229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020317323 RMS 0.008776566 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 --- 0.02125 0.03354 0.04288 0.05175 0.05625 Eigenvalues --- 0.05676 0.05727 0.06153 0.07311 0.07326 Eigenvalues --- 0.07781 0.07859 0.08095 0.08098 0.08186 Eigenvalues --- 0.08350 0.10081 0.12371 0.15583 0.15807 Eigenvalues --- 0.15906 0.17467 0.32047 0.34413 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34467 0.34597 0.38581 0.39304 0.40709 Eigenvalues --- 0.41670 0.524091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58916 -0.53515 -0.17126 -0.17126 0.16928 R1 D17 D35 D20 D36 1 0.16928 0.14796 -0.14796 0.14073 -0.14073 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05406 0.16928 -0.00097 -0.23440 2 R2 -0.57698 -0.53515 0.00000 0.00627 3 R3 0.00400 -0.00499 -0.03691 0.01106 4 R4 0.00292 -0.00473 0.00000 0.01804 5 R5 -0.05451 -0.17126 0.00000 0.01904 6 R6 -0.00004 0.02148 0.01004 0.02125 7 R7 0.57784 0.58916 0.00000 0.03354 8 R8 -0.00416 -0.00591 0.00000 0.04288 9 R9 -0.00306 -0.00217 -0.01761 0.05175 10 R10 -0.05451 -0.17126 0.00000 0.05625 11 R11 -0.00306 -0.00217 0.00000 0.05676 12 R12 -0.00416 -0.00591 0.00118 0.05727 13 R13 0.05406 0.16928 -0.00166 0.06153 14 R14 -0.00004 0.02148 0.00366 0.07311 15 R15 0.00292 -0.00473 0.00000 0.07326 16 R16 0.00400 -0.00499 0.01041 0.07781 17 A1 0.11242 0.10643 0.00000 0.07859 18 A2 -0.02020 -0.01582 -0.00011 0.08095 19 A3 -0.01253 -0.02277 0.00000 0.08098 20 A4 0.03840 0.00174 -0.00371 0.08186 21 A5 0.00021 0.02201 -0.00762 0.08350 22 A6 -0.01931 -0.00651 0.00000 0.10081 23 A7 -0.00005 -0.05118 0.00000 0.12371 24 A8 -0.00949 0.03270 -0.02096 0.15583 25 A9 0.00947 0.01721 0.00000 0.15807 26 A10 -0.11152 -0.11628 0.00576 0.15906 27 A11 0.03410 0.03126 0.00000 0.17467 28 A12 0.02478 0.03238 0.00976 0.32047 29 A13 -0.03944 -0.02210 -0.00939 0.34413 30 A14 -0.00182 0.00889 0.00116 0.34436 31 A15 0.02822 0.01153 0.00000 0.34437 32 A16 -0.11152 -0.11628 0.00000 0.34437 33 A17 -0.00182 0.00889 0.00041 0.34441 34 A18 -0.03944 -0.02210 0.00000 0.34441 35 A19 0.02478 0.03238 0.00000 0.34441 36 A20 0.03410 0.03126 -0.00710 0.34467 37 A21 0.02822 0.01153 0.00000 0.34597 38 A22 -0.00005 -0.05118 0.00000 0.38581 39 A23 0.00947 0.01721 0.01259 0.39304 40 A24 -0.00949 0.03270 0.00000 0.40709 41 A25 0.11242 0.10643 -0.01173 0.41670 42 A26 0.00021 0.02201 -0.06166 0.52409 43 A27 0.03840 0.00174 0.000001000.00000 44 A28 -0.01253 -0.02277 0.000001000.00000 45 A29 -0.02020 -0.01582 0.000001000.00000 46 A30 -0.01931 -0.00651 0.000001000.00000 47 D1 0.05852 0.06277 0.000001000.00000 48 D2 0.05827 0.07118 0.000001000.00000 49 D3 0.16964 0.12775 0.000001000.00000 50 D4 0.16939 0.13616 0.000001000.00000 51 D5 -0.00526 -0.02183 0.000001000.00000 52 D6 -0.00550 -0.01342 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01231 -0.00214 0.000001000.00000 55 D9 -0.00423 -0.00183 0.000001000.00000 56 D10 0.00423 0.00183 0.000001000.00000 57 D11 -0.00809 -0.00032 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01231 0.00214 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00809 0.00032 0.000001000.00000 62 D16 0.06030 0.05615 0.000001000.00000 63 D17 0.16920 0.14796 0.000001000.00000 64 D18 -0.00252 0.00396 0.000001000.00000 65 D19 0.05906 0.04892 0.000001000.00000 66 D20 0.16796 0.14073 0.000001000.00000 67 D21 -0.00376 -0.00328 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01289 -0.00523 0.000001000.00000 70 D24 -0.00203 0.00076 0.000001000.00000 71 D25 0.00203 -0.00076 0.000001000.00000 72 D26 -0.01086 -0.00599 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01289 0.00523 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01086 0.00599 0.000001000.00000 77 D31 -0.06030 -0.05615 0.000001000.00000 78 D32 -0.05906 -0.04892 0.000001000.00000 79 D33 0.00252 -0.00396 0.000001000.00000 80 D34 0.00376 0.00328 0.000001000.00000 81 D35 -0.16920 -0.14796 0.000001000.00000 82 D36 -0.16796 -0.14073 0.000001000.00000 83 D37 -0.05852 -0.06277 0.000001000.00000 84 D38 0.00526 0.02183 0.000001000.00000 85 D39 -0.16964 -0.12775 0.000001000.00000 86 D40 -0.05827 -0.07118 0.000001000.00000 87 D41 0.00550 0.01342 0.000001000.00000 88 D42 -0.16939 -0.13616 0.000001000.00000 RFO step: Lambda0=3.978304202D-06 Lambda=-4.23799985D-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)= 0.07395066 RMS(Int)= 0.00370074 Iteration 2 RMS(Cart)= 0.00420734 RMS(Int)= 0.00144604 Iteration 3 RMS(Cart)= 0.00001947 RMS(Int)= 0.00144595 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144595 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 11. 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 -0.00882 2.61093 R2 4.72635 0.00984 0.00000 -0.11092 -0.11065 4.61570 R3 2.03592 -0.00425 0.00000 -0.00588 -0.00588 2.03005 R4 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03167 R5 2.59389 -0.00980 0.00000 0.00203 0.00203 2.59591 R6 2.04905 -0.01072 0.00000 -0.01256 -0.01256 2.03649 R7 4.84538 0.01156 0.00000 -0.13834 -0.13861 4.70678 R8 2.04049 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R9 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R10 2.59389 -0.00980 0.00000 0.00203 0.00203 2.59591 R11 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R12 2.04049 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R13 2.61975 -0.01947 0.00000 -0.00883 -0.00882 2.61093 R14 2.04905 -0.01072 0.00000 -0.01256 -0.01256 2.03649 R15 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03167 R16 2.03592 -0.00425 0.00000 -0.00588 -0.00588 2.03005 A1 1.53122 0.01132 0.00000 0.05981 0.06223 1.59346 A2 2.10925 -0.00073 0.00000 0.00692 0.00709 2.11634 A3 2.08860 -0.00089 0.00000 -0.00507 -0.00449 2.08410 A4 1.70389 0.00241 0.00000 -0.02841 -0.03002 1.67387 A5 1.78128 -0.01414 0.00000 -0.04819 -0.04893 1.73235 A6 2.03374 0.00162 0.00000 0.00365 0.00257 2.03631 A7 2.16224 0.00818 0.00000 -0.02951 -0.03055 2.13169 A8 2.05335 -0.00483 0.00000 0.01020 0.00906 2.06240 A9 2.05849 -0.00447 0.00000 0.00843 0.00729 2.06578 A10 1.50785 0.01118 0.00000 0.06596 0.06819 1.57604 A11 2.10330 -0.00090 0.00000 0.01290 0.01347 2.11677 A12 2.08271 -0.00154 0.00000 0.00210 0.00313 2.08584 A13 1.82906 -0.00209 0.00000 -0.06533 -0.06756 1.76151 A14 1.89376 -0.01813 0.00000 -0.09859 -0.09988 1.79388 A15 1.95178 0.00691 0.00000 0.03807 0.03217 1.98395 A16 1.50785 0.01118 0.00000 0.06596 0.06819 1.57604 A17 1.89376 -0.01813 0.00000 -0.09859 -0.09988 1.79388 A18 1.82906 -0.00209 0.00000 -0.06533 -0.06756 1.76151 A19 2.08271 -0.00154 0.00000 0.00210 0.00313 2.08584 A20 2.10330 -0.00090 0.00000 0.01290 0.01347 2.11677 A21 1.95178 0.00691 0.00000 0.03807 0.03217 1.98395 A22 2.16224 0.00818 0.00000 -0.02951 -0.03055 2.13169 A23 2.05849 -0.00447 0.00000 0.00843 0.00729 2.06578 A24 2.05335 -0.00483 0.00000 0.01020 0.00906 2.06240 A25 1.53122 0.01132 0.00000 0.05981 0.06223 1.59346 A26 1.78128 -0.01414 0.00000 -0.04819 -0.04893 1.73235 A27 1.70389 0.00241 0.00000 -0.02841 -0.03002 1.67387 A28 2.08860 -0.00089 0.00000 -0.00507 -0.00449 2.08410 A29 2.10925 -0.00073 0.00000 0.00692 0.00709 2.11634 A30 2.03374 0.00162 0.00000 0.00365 0.00257 2.03631 D1 1.67340 -0.02032 0.00000 -0.12363 -0.12304 1.55036 D2 -1.32029 -0.01079 0.00000 -0.03680 -0.03671 -1.35699 D3 -2.90757 -0.01077 0.00000 -0.12074 -0.11990 -3.02748 D4 0.38193 -0.00125 0.00000 -0.03391 -0.03357 0.34836 D5 -0.11725 -0.01043 0.00000 -0.10196 -0.10197 -0.21922 D6 -3.11094 -0.00090 0.00000 -0.01512 -0.01563 -3.12657 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09218 -0.00053 0.00000 -0.00446 -0.00379 -2.09597 D9 2.10888 0.00084 0.00000 0.01394 0.01361 2.12249 D10 -2.10888 -0.00084 0.00000 -0.01394 -0.01361 -2.12249 D11 2.08213 -0.00138 0.00000 -0.01840 -0.01740 2.06472 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09218 0.00053 0.00000 0.00446 0.00379 2.09597 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08213 0.00138 0.00000 0.01840 0.01740 -2.06472 D16 -1.66100 0.02030 0.00000 0.12096 0.12026 -1.54074 D17 2.78847 0.01618 0.00000 0.15669 0.15625 2.94471 D18 0.24542 0.00557 0.00000 0.04523 0.04476 0.29018 D19 1.33228 0.01072 0.00000 0.03401 0.03390 1.36618 D20 -0.50144 0.00661 0.00000 0.06974 0.06989 -0.43155 D21 -3.04449 -0.00400 0.00000 -0.04171 -0.04160 -3.08609 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09034 0.00011 0.00000 0.01357 0.01133 2.10167 D24 -2.10540 -0.00191 0.00000 -0.02574 -0.02383 -2.12923 D25 2.10540 0.00191 0.00000 0.02574 0.02383 2.12923 D26 -2.08745 0.00202 0.00000 0.03931 0.03516 -2.05229 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09034 -0.00011 0.00000 -0.01357 -0.01133 -2.10167 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08745 -0.00202 0.00000 -0.03931 -0.03516 2.05229 D31 1.66100 -0.02030 0.00000 -0.12096 -0.12026 1.54074 D32 -1.33228 -0.01072 0.00000 -0.03401 -0.03390 -1.36618 D33 -0.24542 -0.00557 0.00000 -0.04523 -0.04476 -0.29018 D34 3.04449 0.00400 0.00000 0.04171 0.04160 3.08609 D35 -2.78847 -0.01618 0.00000 -0.15669 -0.15625 -2.94471 D36 0.50144 -0.00661 0.00000 -0.06974 -0.06989 0.43155 D37 -1.67340 0.02032 0.00000 0.12363 0.12304 -1.55036 D38 0.11725 0.01043 0.00000 0.10196 0.10197 0.21922 D39 2.90757 0.01077 0.00000 0.12074 0.11990 3.02748 D40 1.32029 0.01079 0.00000 0.03680 0.03671 1.35699 D41 3.11094 0.00090 0.00000 0.01512 0.01563 3.12657 D42 -0.38193 0.00125 0.00000 0.03391 0.03357 -0.34836 Item Value Threshold Converged? Maximum Force 0.020317 0.000450 NO RMS Force 0.008777 0.000300 NO Maximum Displacement 0.221043 0.001800 NO RMS Displacement 0.074663 0.001200 NO Predicted change in Energy=-2.510353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021036 2.187580 -1.532583 2 6 0 -0.479292 0.933095 -1.736837 3 6 0 -0.823539 -0.146742 -0.960633 4 6 0 0.976762 0.428745 0.661531 5 6 0 1.331428 1.511913 -0.105285 6 6 0 0.744429 2.751931 0.058193 7 1 0 -0.822579 2.997474 -2.209864 8 1 0 0.385131 0.850028 -2.374987 9 1 0 1.921186 1.341045 -0.990922 10 1 0 0.140368 2.939617 0.927535 11 1 0 1.102667 3.612901 -0.475117 12 1 0 -1.875095 2.295351 -0.888501 13 1 0 -0.537723 -1.146599 -1.236240 14 1 0 -1.712716 -0.102703 -0.355171 15 1 0 0.431925 0.582856 1.577262 16 1 0 1.557379 -0.476876 0.651555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381643 0.000000 3 C 2.411470 1.373698 0.000000 4 C 3.449468 2.850725 2.490720 0.000000 5 C 2.833335 2.505135 2.850725 1.373698 0.000000 6 C 2.442524 2.833335 3.449468 2.411470 1.381643 7 H 1.074255 2.145520 3.383293 4.252165 3.357959 8 H 2.115655 1.077665 2.110646 3.122170 2.546588 9 H 3.109130 2.546588 3.122170 2.110646 1.077665 10 H 2.822517 3.392490 3.744316 2.659848 2.126894 11 H 2.767650 3.357959 4.252165 3.383293 2.145520 12 H 1.075115 2.126894 2.659848 3.744316 3.392490 13 H 3.382034 2.139893 1.075808 2.894289 3.440998 14 H 2.666480 2.122078 1.076643 2.923938 3.454886 15 H 3.789112 3.454886 2.923938 1.076643 2.122078 16 H 4.303255 3.440998 2.894289 1.075808 2.139893 6 7 8 9 10 6 C 0.000000 7 H 2.767650 0.000000 8 H 3.109130 2.469282 0.000000 9 H 2.115655 3.428969 2.125135 0.000000 10 H 1.075115 3.282360 3.915730 3.067119 0.000000 11 H 1.074255 2.663582 3.428969 2.469282 1.829416 12 H 2.822517 1.829416 3.067119 3.915730 2.788397 13 H 4.303255 4.266430 2.476878 3.506393 4.673210 14 H 3.789112 3.720662 3.064036 3.961545 3.786155 15 H 2.666480 4.663312 3.961545 3.064036 2.462006 16 H 3.382034 5.091466 3.506393 2.476878 3.708976 11 12 13 14 15 11 H 0.000000 12 H 3.282360 0.000000 13 H 5.091466 3.708976 0.000000 14 H 4.663312 2.462006 1.801835 0.000000 15 H 3.720662 3.786155 3.441951 2.967115 0.000000 16 H 4.266430 4.673210 2.898578 3.441951 1.801835 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 0.762234 0.957406 1.221262 2 6 0 -0.407188 0.222280 1.252567 3 6 0 -0.407188 -1.151400 1.245360 4 6 0 -0.407188 -1.151400 -1.245360 5 6 0 -0.407188 0.222280 -1.252567 6 6 0 0.762234 0.957406 -1.221262 7 1 0 0.752077 2.025911 1.331791 8 1 0 -1.335726 0.735193 1.062568 9 1 0 -1.335726 0.735193 -1.062568 10 1 0 1.701261 0.463247 -1.394199 11 1 0 0.752077 2.025911 -1.331791 12 1 0 1.701261 0.463247 1.394199 13 1 0 -1.303025 -1.711090 1.449289 14 1 0 0.498265 -1.682980 1.483558 15 1 0 0.498265 -1.682980 -1.483558 16 1 0 -1.303025 -1.711090 -1.449289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804275 3.4216430 2.2630469 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 224.9164366009 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 0.008200 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.568980787 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 0.017966581 -0.004166224 0.005764176 2 6 -0.029833825 -0.000181487 -0.008620757 3 6 0.004245602 -0.000363417 -0.002453781 4 6 0.002241034 -0.001004200 -0.004260000 5 6 0.009516294 0.012397225 0.026835731 6 6 -0.004841923 -0.011457220 -0.014787463 7 1 0.001659667 -0.000974397 0.002437758 8 1 -0.008868168 -0.002019491 -0.005331697 9 1 0.006092413 0.002762828 0.008148560 10 1 0.000185716 0.000610808 -0.001554659 11 1 -0.002044192 -0.002158377 -0.000899610 12 1 0.001251357 0.000951453 -0.000594461 13 1 0.008038158 0.003347156 0.003974922 14 1 0.004065708 0.002934933 0.003494861 15 1 -0.004453219 0.000211761 -0.004181132 16 1 -0.005221206 -0.000891350 -0.007972449 ------------------------------------------------------------------- Cartesian Forces: Max 0.029833825 RMS 0.008202035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013863466 RMS 0.005605636 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 --- -0.23365 0.00607 0.01447 0.01759 0.01944 Eigenvalues --- 0.02305 0.03568 0.04485 0.05558 0.05718 Eigenvalues --- 0.05765 0.05968 0.06457 0.07317 0.07490 Eigenvalues --- 0.07737 0.07785 0.07874 0.08000 0.08429 Eigenvalues --- 0.08600 0.09664 0.12963 0.15516 0.15522 Eigenvalues --- 0.15720 0.17633 0.31966 0.34422 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34463 0.34597 0.38602 0.39237 0.40633 Eigenvalues --- 0.41690 0.518541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59374 -0.53504 -0.17127 -0.17127 0.16895 R1 D17 D35 D20 D36 1 0.16895 0.14488 -0.14488 0.14085 -0.14085 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05416 0.16895 -0.00182 -0.23365 2 R2 -0.57700 -0.53504 0.00000 0.00607 3 R3 0.00406 -0.00499 -0.02752 0.01447 4 R4 0.00297 -0.00468 0.00000 0.01759 5 R5 -0.05429 -0.17127 0.00000 0.01944 6 R6 -0.00002 0.02157 0.01442 0.02305 7 R7 0.57703 0.59374 0.00000 0.03568 8 R8 -0.00411 -0.00586 0.00000 0.04485 9 R9 -0.00303 -0.00207 -0.01295 0.05558 10 R10 -0.05429 -0.17127 0.00749 0.05718 11 R11 -0.00303 -0.00207 0.00000 0.05765 12 R12 -0.00411 -0.00586 0.00000 0.05968 13 R13 0.05416 0.16895 0.00095 0.06457 14 R14 -0.00002 0.02157 0.00298 0.07317 15 R15 0.00297 -0.00468 0.00000 0.07490 16 R16 0.00406 -0.00499 0.00000 0.07737 17 A1 0.11081 0.10457 -0.00457 0.07785 18 A2 -0.02093 -0.01628 0.00000 0.07874 19 A3 -0.01084 -0.02109 -0.00086 0.08000 20 A4 0.03764 0.00148 -0.00146 0.08429 21 A5 0.00203 0.02380 0.00097 0.08600 22 A6 -0.01767 -0.00534 0.00000 0.09664 23 A7 -0.00004 -0.04962 0.00000 0.12963 24 A8 -0.00960 0.03099 0.00000 0.15516 25 A9 0.00959 0.01691 0.00752 0.15522 26 A10 -0.11027 -0.11045 0.00832 0.15720 27 A11 0.03025 0.02619 0.00000 0.17633 28 A12 0.01782 0.02539 0.00991 0.31966 29 A13 -0.03789 -0.02273 -0.00295 0.34422 30 A14 -0.00263 0.00865 0.00000 0.34437 31 A15 0.02307 0.00800 0.00000 0.34437 32 A16 -0.11027 -0.11045 -0.00071 0.34438 33 A17 -0.00263 0.00865 0.00000 0.34441 34 A18 -0.03789 -0.02273 0.00000 0.34441 35 A19 0.01782 0.02539 0.00015 0.34444 36 A20 0.03025 0.02619 -0.00314 0.34463 37 A21 0.02307 0.00800 0.00000 0.34597 38 A22 -0.00004 -0.04962 0.00000 0.38602 39 A23 0.00959 0.01691 0.00701 0.39237 40 A24 -0.00960 0.03099 0.00000 0.40633 41 A25 0.11081 0.10457 -0.00602 0.41690 42 A26 0.00203 0.02380 -0.03478 0.51854 43 A27 0.03764 0.00148 0.000001000.00000 44 A28 -0.01084 -0.02109 0.000001000.00000 45 A29 -0.02093 -0.01628 0.000001000.00000 46 A30 -0.01767 -0.00534 0.000001000.00000 47 D1 0.06061 0.06650 0.000001000.00000 48 D2 0.05962 0.07231 0.000001000.00000 49 D3 0.17083 0.13090 0.000001000.00000 50 D4 0.16985 0.13671 0.000001000.00000 51 D5 -0.00449 -0.01873 0.000001000.00000 52 D6 -0.00547 -0.01292 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01151 -0.00242 0.000001000.00000 55 D9 -0.00272 -0.00214 0.000001000.00000 56 D10 0.00272 0.00214 0.000001000.00000 57 D11 -0.00879 -0.00028 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01151 0.00242 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00879 0.00028 0.000001000.00000 62 D16 0.06157 0.05289 0.000001000.00000 63 D17 0.17074 0.14488 0.000001000.00000 64 D18 -0.00344 0.00203 0.000001000.00000 65 D19 0.06009 0.04885 0.000001000.00000 66 D20 0.16926 0.14085 0.000001000.00000 67 D21 -0.00492 -0.00201 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01127 -0.00192 0.000001000.00000 70 D24 -0.00078 0.00151 0.000001000.00000 71 D25 0.00078 -0.00151 0.000001000.00000 72 D26 -0.01049 -0.00343 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01127 0.00192 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01049 0.00343 0.000001000.00000 77 D31 -0.06157 -0.05289 0.000001000.00000 78 D32 -0.06009 -0.04885 0.000001000.00000 79 D33 0.00344 -0.00203 0.000001000.00000 80 D34 0.00492 0.00201 0.000001000.00000 81 D35 -0.17074 -0.14488 0.000001000.00000 82 D36 -0.16926 -0.14085 0.000001000.00000 83 D37 -0.06061 -0.06650 0.000001000.00000 84 D38 0.00449 0.01873 0.000001000.00000 85 D39 -0.17083 -0.13090 0.000001000.00000 86 D40 -0.05962 -0.07231 0.000001000.00000 87 D41 0.00547 0.01292 0.000001000.00000 88 D42 -0.16985 -0.13671 0.000001000.00000 RFO step: Lambda0=1.425351861D-05 Lambda=-2.82138131D-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)= 0.06560479 RMS(Int)= 0.00219033 Iteration 2 RMS(Cart)= 0.00300581 RMS(Int)= 0.00069319 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00069318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069318 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61093 -0.01084 0.00000 -0.00437 -0.00436 2.60657 R2 4.61570 0.00119 0.00000 -0.15749 -0.15739 4.45831 R3 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 R4 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R5 2.59591 -0.00591 0.00000 -0.00375 -0.00376 2.59215 R6 2.03649 -0.00380 0.00000 -0.00100 -0.00100 2.03549 R7 4.70678 0.00085 0.00000 -0.16645 -0.16654 4.54023 R8 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R9 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R10 2.59591 -0.00591 0.00000 -0.00375 -0.00376 2.59215 R11 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R12 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R13 2.61093 -0.01084 0.00000 -0.00437 -0.00436 2.60657 R14 2.03649 -0.00380 0.00000 -0.00100 -0.00100 2.03549 R15 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R16 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 A1 1.59346 0.00750 0.00000 0.05633 0.05639 1.64985 A2 2.11634 -0.00087 0.00000 -0.00096 -0.00142 2.11492 A3 2.08410 0.00013 0.00000 0.00020 0.00101 2.08511 A4 1.67387 0.00268 0.00000 -0.00115 -0.00133 1.67254 A5 1.73235 -0.00983 0.00000 -0.05005 -0.05019 1.68216 A6 2.03631 0.00051 0.00000 -0.00147 -0.00186 2.03445 A7 2.13169 0.00731 0.00000 -0.00457 -0.00503 2.12666 A8 2.06240 -0.00428 0.00000 -0.00211 -0.00256 2.05984 A9 2.06578 -0.00412 0.00000 -0.00436 -0.00480 2.06098 A10 1.57604 0.00752 0.00000 0.05834 0.05840 1.63445 A11 2.11677 -0.00106 0.00000 -0.00056 -0.00025 2.11652 A12 2.08584 -0.00038 0.00000 0.00250 0.00364 2.08948 A13 1.76151 -0.00072 0.00000 -0.03563 -0.03598 1.72553 A14 1.79388 -0.01237 0.00000 -0.08437 -0.08467 1.70921 A15 1.98395 0.00368 0.00000 0.02441 0.02151 2.00546 A16 1.57604 0.00752 0.00000 0.05834 0.05840 1.63445 A17 1.79388 -0.01237 0.00000 -0.08437 -0.08467 1.70921 A18 1.76151 -0.00072 0.00000 -0.03563 -0.03598 1.72553 A19 2.08584 -0.00038 0.00000 0.00250 0.00364 2.08948 A20 2.11677 -0.00106 0.00000 -0.00056 -0.00025 2.11652 A21 1.98395 0.00368 0.00000 0.02441 0.02151 2.00546 A22 2.13169 0.00731 0.00000 -0.00457 -0.00503 2.12666 A23 2.06578 -0.00412 0.00000 -0.00436 -0.00480 2.06098 A24 2.06240 -0.00428 0.00000 -0.00211 -0.00256 2.05984 A25 1.59346 0.00750 0.00000 0.05633 0.05639 1.64985 A26 1.73235 -0.00983 0.00000 -0.05005 -0.05019 1.68216 A27 1.67387 0.00268 0.00000 -0.00115 -0.00133 1.67254 A28 2.08410 0.00013 0.00000 0.00020 0.00101 2.08511 A29 2.11634 -0.00087 0.00000 -0.00096 -0.00142 2.11492 A30 2.03631 0.00051 0.00000 -0.00147 -0.00186 2.03445 D1 1.55036 -0.01386 0.00000 -0.10419 -0.10421 1.44615 D2 -1.35699 -0.00789 0.00000 -0.04900 -0.04899 -1.40599 D3 -3.02748 -0.00619 0.00000 -0.07096 -0.07096 -3.09844 D4 0.34836 -0.00021 0.00000 -0.01578 -0.01575 0.33261 D5 -0.21922 -0.00687 0.00000 -0.07901 -0.07911 -0.29833 D6 -3.12657 -0.00089 0.00000 -0.02382 -0.02389 3.13272 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09597 -0.00046 0.00000 -0.00551 -0.00469 -2.10066 D9 2.12249 0.00038 0.00000 0.00655 0.00700 2.12949 D10 -2.12249 -0.00038 0.00000 -0.00655 -0.00700 -2.12949 D11 2.06472 -0.00084 0.00000 -0.01207 -0.01169 2.05304 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09597 0.00046 0.00000 0.00551 0.00469 2.10066 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06472 0.00084 0.00000 0.01207 0.01169 -2.05304 D16 -1.54074 0.01376 0.00000 0.10311 0.10308 -1.43766 D17 2.94471 0.01006 0.00000 0.10875 0.10884 3.05356 D18 0.29018 0.00377 0.00000 0.03991 0.03980 0.32998 D19 1.36618 0.00776 0.00000 0.04811 0.04812 1.41430 D20 -0.43155 0.00406 0.00000 0.05375 0.05388 -0.37767 D21 -3.08609 -0.00223 0.00000 -0.01509 -0.01516 -3.10125 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10167 -0.00012 0.00000 0.00637 0.00480 2.10647 D24 -2.12923 -0.00056 0.00000 -0.00838 -0.00764 -2.13687 D25 2.12923 0.00056 0.00000 0.00838 0.00764 2.13687 D26 -2.05229 0.00045 0.00000 0.01475 0.01244 -2.03985 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10167 0.00012 0.00000 -0.00637 -0.00480 -2.10647 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05229 -0.00045 0.00000 -0.01475 -0.01244 2.03985 D31 1.54074 -0.01376 0.00000 -0.10311 -0.10308 1.43766 D32 -1.36618 -0.00776 0.00000 -0.04811 -0.04812 -1.41430 D33 -0.29018 -0.00377 0.00000 -0.03991 -0.03980 -0.32998 D34 3.08609 0.00223 0.00000 0.01509 0.01516 3.10125 D35 -2.94471 -0.01006 0.00000 -0.10875 -0.10884 -3.05356 D36 0.43155 -0.00406 0.00000 -0.05375 -0.05388 0.37767 D37 -1.55036 0.01386 0.00000 0.10419 0.10421 -1.44615 D38 0.21922 0.00687 0.00000 0.07901 0.07911 0.29833 D39 3.02748 0.00619 0.00000 0.07096 0.07096 3.09844 D40 1.35699 0.00789 0.00000 0.04900 0.04899 1.40599 D41 3.12657 0.00089 0.00000 0.02382 0.02389 -3.13272 D42 -0.34836 0.00021 0.00000 0.01578 0.01575 -0.33261 Item Value Threshold Converged? Maximum Force 0.013863 0.000450 NO RMS Force 0.005606 0.000300 NO Maximum Displacement 0.196234 0.001800 NO RMS Displacement 0.065676 0.001200 NO Predicted change in Energy=-1.476441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988267 2.193886 -1.507245 2 6 0 -0.506304 0.926396 -1.759722 3 6 0 -0.789391 -0.133071 -0.935721 4 6 0 0.947208 0.422052 0.629044 5 6 0 1.356423 1.521838 -0.081308 6 6 0 0.716997 2.738993 0.029286 7 1 0 -0.792824 3.006455 -2.179708 8 1 0 0.311267 0.824821 -2.453611 9 1 0 2.006946 1.366864 -0.925717 10 1 0 0.069205 2.921554 0.866787 11 1 0 1.069940 3.601909 -0.501262 12 1 0 -1.808672 2.321269 -0.825278 13 1 0 -0.477067 -1.130025 -1.182695 14 1 0 -1.622955 -0.074276 -0.259240 15 1 0 0.328083 0.549395 1.498745 16 1 0 1.498707 -0.498446 0.597580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379335 0.000000 3 C 2.404355 1.371709 0.000000 4 C 3.383666 2.841349 2.402588 0.000000 5 C 2.825336 2.577087 2.841349 1.371709 0.000000 6 C 2.359236 2.825336 3.383666 2.404355 1.379335 7 H 1.072694 2.141292 3.377002 4.194752 3.350617 8 H 2.111572 1.077136 2.105468 3.173233 2.684400 9 H 3.161241 2.684400 3.173233 2.105468 1.077136 10 H 2.698847 3.348195 3.649240 2.659872 2.124858 11 H 2.689005 3.350617 4.194752 3.377002 2.141292 12 H 1.074416 2.124858 2.659872 3.649240 3.348195 13 H 3.378616 2.136043 1.073526 2.778471 3.406922 14 H 2.665503 2.121249 1.075133 2.764259 3.384661 15 H 3.670573 3.384661 2.764259 1.075133 2.121249 16 H 4.226581 3.406922 2.778471 1.073526 2.136043 6 7 8 9 10 6 C 0.000000 7 H 2.689005 0.000000 8 H 3.161241 2.460399 0.000000 9 H 2.111572 3.478428 2.345974 0.000000 10 H 1.074416 3.167244 3.934453 3.063490 0.000000 11 H 1.072694 2.577137 3.478428 2.460399 1.826447 12 H 2.698847 1.826447 3.063490 3.934453 2.598046 13 H 4.226581 4.266639 2.461325 3.531404 4.573191 14 H 3.670573 3.724006 3.060204 3.961976 3.620268 15 H 2.665503 4.563397 3.961976 3.060204 2.468507 16 H 3.378616 5.024816 3.531404 2.461325 3.716497 11 12 13 14 15 11 H 0.000000 12 H 3.167244 0.000000 13 H 5.024816 3.716497 0.000000 14 H 4.563397 2.468507 1.811196 0.000000 15 H 3.724006 3.620268 3.264787 2.699263 0.000000 16 H 4.266639 4.573191 2.733488 3.264787 1.811196 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 0.756322 0.957144 1.179618 2 6 0 -0.404979 0.220883 1.288544 3 6 0 -0.404979 -1.148048 1.201294 4 6 0 -0.404979 -1.148048 -1.201294 5 6 0 -0.404979 0.220883 -1.288544 6 6 0 0.756322 0.957144 -1.179618 7 1 0 0.749546 2.024270 1.288569 8 1 0 -1.343667 0.736377 1.172987 9 1 0 -1.343667 0.736377 -1.172987 10 1 0 1.705438 0.467969 -1.299023 11 1 0 0.749546 2.024270 -1.288569 12 1 0 1.705438 0.467969 1.299023 13 1 0 -1.300223 -1.716925 1.366744 14 1 0 0.510714 -1.691568 1.349632 15 1 0 0.510714 -1.691568 -1.349632 16 1 0 -1.300223 -1.716925 -1.366744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4940381 3.5230868 2.3110261 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 226.2576059469 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001130 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.583870362 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 0.016483710 -0.000015807 0.006810563 2 6 -0.020995499 -0.000959201 -0.004195058 3 6 0.006859625 -0.000004804 0.001010572 4 6 -0.001257776 -0.002599623 -0.006303625 5 6 0.005212513 0.007418488 0.019419714 6 6 -0.007146813 -0.007569572 -0.014481759 7 1 0.000006433 -0.000612453 0.000317260 8 1 -0.006641486 -0.001460629 -0.004260455 9 1 0.004797218 0.002195883 0.006046407 10 1 0.000544274 0.000928461 -0.000557314 11 1 -0.000094423 -0.000644693 0.000226384 12 1 0.000190163 0.000815266 -0.000876387 13 1 0.004287942 0.001636027 0.001606582 14 1 0.002127405 0.001342670 0.001675825 15 1 -0.002121754 -0.000015622 -0.002152887 16 1 -0.002251532 -0.000454390 -0.004285822 ------------------------------------------------------------------- Cartesian Forces: Max 0.020995499 RMS 0.006206925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010136949 RMS 0.003808432 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 0.01386 0.01690 0.01963 Eigenvalues --- 0.02306 0.03711 0.04733 0.05513 0.05782 Eigenvalues --- 0.05889 0.06096 0.06578 0.07158 0.07448 Eigenvalues --- 0.07736 0.07892 0.07897 0.07943 0.08678 Eigenvalues --- 0.08849 0.09238 0.13627 0.15305 0.15343 Eigenvalues --- 0.15681 0.17994 0.31803 0.34424 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34465 0.34597 0.38559 0.39135 0.40598 Eigenvalues --- 0.41684 0.515451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59503 -0.53989 -0.17094 -0.17094 0.16866 R1 D17 D35 D20 D36 1 0.16866 0.14380 -0.14380 0.14060 -0.14060 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05440 0.16866 -0.00019 -0.23321 2 R2 -0.57743 -0.53989 0.00000 0.00598 3 R3 0.00421 -0.00501 -0.02279 0.01386 4 R4 0.00312 -0.00471 0.00000 0.01690 5 R5 -0.05388 -0.17094 0.00000 0.01963 6 R6 0.00009 0.02162 0.00958 0.02306 7 R7 0.57835 0.59503 0.00000 0.03711 8 R8 -0.00396 -0.00588 0.00000 0.04733 9 R9 -0.00289 -0.00209 -0.00371 0.05513 10 R10 -0.05388 -0.17094 0.00000 0.05782 11 R11 -0.00289 -0.00209 0.00929 0.05889 12 R12 -0.00396 -0.00588 0.00000 0.06096 13 R13 0.05440 0.16866 0.00085 0.06578 14 R14 0.00009 0.02162 -0.00222 0.07158 15 R15 0.00312 -0.00471 0.00000 0.07448 16 R16 0.00421 -0.00501 0.00000 0.07736 17 A1 0.10925 0.10494 -0.00081 0.07892 18 A2 -0.02422 -0.01860 0.00000 0.07897 19 A3 -0.00976 -0.02008 -0.00058 0.07943 20 A4 0.03908 0.00233 -0.00062 0.08678 21 A5 0.00277 0.02273 0.00042 0.08849 22 A6 -0.01694 -0.00513 0.00000 0.09238 23 A7 0.00020 -0.04821 0.00000 0.13627 24 A8 -0.00928 0.02994 0.00000 0.15305 25 A9 0.00929 0.01611 0.00286 0.15343 26 A10 -0.11067 -0.10460 -0.00689 0.15681 27 A11 0.02913 0.02394 0.00000 0.17994 28 A12 0.01264 0.02079 0.00758 0.31803 29 A13 -0.03809 -0.02618 -0.00095 0.34424 30 A14 -0.00102 0.00750 0.00000 0.34437 31 A15 0.01948 0.00611 0.00000 0.34437 32 A16 -0.11067 -0.10460 -0.00027 0.34438 33 A17 -0.00102 0.00750 0.00000 0.34441 34 A18 -0.03809 -0.02618 0.00000 0.34441 35 A19 0.01264 0.02079 -0.00014 0.34444 36 A20 0.02913 0.02394 -0.00124 0.34465 37 A21 0.01948 0.00611 0.00000 0.34597 38 A22 0.00020 -0.04821 0.00000 0.38559 39 A23 0.00929 0.01611 0.00655 0.39135 40 A24 -0.00928 0.02994 0.00000 0.40598 41 A25 0.10925 0.10494 -0.00216 0.41684 42 A26 0.00277 0.02273 -0.01986 0.51545 43 A27 0.03908 0.00233 0.000001000.00000 44 A28 -0.00976 -0.02008 0.000001000.00000 45 A29 -0.02422 -0.01860 0.000001000.00000 46 A30 -0.01694 -0.00513 0.000001000.00000 47 D1 0.06193 0.06509 0.000001000.00000 48 D2 0.05961 0.07048 0.000001000.00000 49 D3 0.17224 0.13026 0.000001000.00000 50 D4 0.16992 0.13565 0.000001000.00000 51 D5 -0.00373 -0.01939 0.000001000.00000 52 D6 -0.00605 -0.01400 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00973 -0.00159 0.000001000.00000 55 D9 0.00007 -0.00072 0.000001000.00000 56 D10 -0.00007 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 0.00973 0.00159 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 0.05095 0.000001000.00000 63 D17 0.16915 0.14380 0.000001000.00000 64 D18 -0.00540 0.00120 0.000001000.00000 65 D19 0.05872 0.04774 0.000001000.00000 66 D20 0.16853 0.14060 0.000001000.00000 67 D21 -0.00603 -0.00201 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00936 0.00152 0.000001000.00000 70 D24 0.00167 0.00355 0.000001000.00000 71 D25 -0.00167 -0.00355 0.000001000.00000 72 D26 -0.01103 -0.00203 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00936 -0.00152 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01103 0.00203 0.000001000.00000 77 D31 -0.05935 -0.05095 0.000001000.00000 78 D32 -0.05872 -0.04774 0.000001000.00000 79 D33 0.00540 -0.00120 0.000001000.00000 80 D34 0.00603 0.00201 0.000001000.00000 81 D35 -0.16915 -0.14380 0.000001000.00000 82 D36 -0.16853 -0.14060 0.000001000.00000 83 D37 -0.06193 -0.06509 0.000001000.00000 84 D38 0.00373 0.01939 0.000001000.00000 85 D39 -0.17224 -0.13026 0.000001000.00000 86 D40 -0.05961 -0.07048 0.000001000.00000 87 D41 0.00605 0.01400 0.000001000.00000 88 D42 -0.16992 -0.13565 0.000001000.00000 RFO step: Lambda0=1.506473951D-07 Lambda=-2.01138610D-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)= 0.06182262 RMS(Int)= 0.00195103 Iteration 2 RMS(Cart)= 0.00281138 RMS(Int)= 0.00046508 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00046507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046507 ClnCor: largest displacement from symmetrization is 1.41D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60657 -0.00467 0.00000 0.00124 0.00125 2.60781 R2 4.45831 -0.00201 0.00000 -0.16960 -0.16957 4.28874 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 2.59215 -0.00253 0.00000 0.00121 0.00120 2.59336 R6 2.03549 -0.00216 0.00000 0.00044 0.00044 2.03593 R7 4.54023 -0.00120 0.00000 -0.17755 -0.17758 4.36265 R8 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R9 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R10 2.59215 -0.00253 0.00000 0.00121 0.00120 2.59336 R11 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R12 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R13 2.60657 -0.00467 0.00000 0.00124 0.00125 2.60781 R14 2.03549 -0.00216 0.00000 0.00044 0.00044 2.03593 R15 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02977 R16 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 A1 1.64985 0.00525 0.00000 0.05467 0.05423 1.70408 A2 2.11492 -0.00089 0.00000 -0.00374 -0.00487 2.11005 A3 2.08511 0.00025 0.00000 -0.00043 0.00022 2.08533 A4 1.67254 0.00306 0.00000 0.01764 0.01772 1.69026 A5 1.68216 -0.00684 0.00000 -0.04610 -0.04601 1.63615 A6 2.03445 0.00007 0.00000 -0.00523 -0.00520 2.02925 A7 2.12666 0.00478 0.00000 -0.00279 -0.00317 2.12349 A8 2.05984 -0.00303 0.00000 -0.00452 -0.00471 2.05513 A9 2.06098 -0.00261 0.00000 -0.00304 -0.00327 2.05771 A10 1.63445 0.00504 0.00000 0.05646 0.05601 1.69046 A11 2.11652 -0.00083 0.00000 -0.00298 -0.00311 2.11341 A12 2.08948 0.00000 0.00000 0.00132 0.00246 2.09194 A13 1.72553 0.00079 0.00000 -0.01090 -0.01087 1.71466 A14 1.70921 -0.00845 0.00000 -0.07364 -0.07357 1.63564 A15 2.00546 0.00172 0.00000 0.01135 0.01016 2.01562 A16 1.63445 0.00504 0.00000 0.05646 0.05601 1.69046 A17 1.70921 -0.00845 0.00000 -0.07364 -0.07357 1.63564 A18 1.72553 0.00079 0.00000 -0.01090 -0.01087 1.71466 A19 2.08948 0.00000 0.00000 0.00132 0.00246 2.09194 A20 2.11652 -0.00083 0.00000 -0.00298 -0.00311 2.11341 A21 2.00546 0.00172 0.00000 0.01135 0.01016 2.01562 A22 2.12666 0.00478 0.00000 -0.00279 -0.00317 2.12349 A23 2.06098 -0.00261 0.00000 -0.00304 -0.00327 2.05771 A24 2.05984 -0.00303 0.00000 -0.00452 -0.00471 2.05513 A25 1.64985 0.00525 0.00000 0.05467 0.05423 1.70408 A26 1.68216 -0.00684 0.00000 -0.04610 -0.04601 1.63615 A27 1.67254 0.00306 0.00000 0.01764 0.01772 1.69026 A28 2.08511 0.00025 0.00000 -0.00043 0.00022 2.08533 A29 2.11492 -0.00089 0.00000 -0.00374 -0.00487 2.11005 A30 2.03445 0.00007 0.00000 -0.00523 -0.00520 2.02925 D1 1.44615 -0.01008 0.00000 -0.10139 -0.10149 1.34466 D2 -1.40599 -0.00619 0.00000 -0.05993 -0.05996 -1.46595 D3 -3.09844 -0.00333 0.00000 -0.04693 -0.04711 3.13764 D4 0.33261 0.00056 0.00000 -0.00547 -0.00558 0.32703 D5 -0.29833 -0.00526 0.00000 -0.07984 -0.07989 -0.37822 D6 3.13272 -0.00137 0.00000 -0.03838 -0.03836 3.09436 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10066 -0.00010 0.00000 -0.00193 -0.00111 -2.10177 D9 2.12949 0.00047 0.00000 0.00826 0.00926 2.13875 D10 -2.12949 -0.00047 0.00000 -0.00826 -0.00926 -2.13875 D11 2.05304 -0.00057 0.00000 -0.01018 -0.01037 2.04267 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10066 0.00010 0.00000 0.00193 0.00111 2.10177 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05304 0.00057 0.00000 0.01018 0.01037 -2.04267 D16 -1.43766 0.01014 0.00000 0.10032 0.10040 -1.33726 D17 3.05356 0.00615 0.00000 0.07791 0.07806 3.13161 D18 0.32998 0.00329 0.00000 0.04833 0.04835 0.37833 D19 1.41430 0.00618 0.00000 0.05860 0.05858 1.47288 D20 -0.37767 0.00220 0.00000 0.03619 0.03624 -0.34144 D21 -3.10125 -0.00067 0.00000 0.00661 0.00652 -3.09472 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10647 -0.00032 0.00000 0.00108 -0.00011 2.10636 D24 -2.13687 -0.00042 0.00000 -0.00776 -0.00786 -2.14473 D25 2.13687 0.00042 0.00000 0.00776 0.00786 2.14473 D26 -2.03985 0.00011 0.00000 0.00884 0.00775 -2.03209 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10647 0.00032 0.00000 -0.00108 0.00011 -2.10636 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03985 -0.00011 0.00000 -0.00884 -0.00775 2.03209 D31 1.43766 -0.01014 0.00000 -0.10032 -0.10040 1.33726 D32 -1.41430 -0.00618 0.00000 -0.05860 -0.05858 -1.47288 D33 -0.32998 -0.00329 0.00000 -0.04833 -0.04835 -0.37833 D34 3.10125 0.00067 0.00000 -0.00661 -0.00652 3.09472 D35 -3.05356 -0.00615 0.00000 -0.07791 -0.07806 -3.13161 D36 0.37767 -0.00220 0.00000 -0.03619 -0.03624 0.34144 D37 -1.44615 0.01008 0.00000 0.10139 0.10149 -1.34466 D38 0.29833 0.00526 0.00000 0.07984 0.07989 0.37822 D39 3.09844 0.00333 0.00000 0.04693 0.04711 -3.13764 D40 1.40599 0.00619 0.00000 0.05993 0.05996 1.46595 D41 -3.13272 0.00137 0.00000 0.03838 0.03836 -3.09436 D42 -0.33261 -0.00056 0.00000 0.00547 0.00558 -0.32703 Item Value Threshold Converged? Maximum Force 0.010137 0.000450 NO RMS Force 0.003808 0.000300 NO Maximum Displacement 0.174350 0.001800 NO RMS Displacement 0.061745 0.001200 NO Predicted change in Energy=-1.025929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952815 2.203142 -1.480986 2 6 0 -0.534118 0.920881 -1.772336 3 6 0 -0.752870 -0.122322 -0.907922 4 6 0 0.915806 0.411089 0.595641 5 6 0 1.371391 1.529998 -0.055374 6 6 0 0.687590 2.727516 -0.002896 7 1 0 -0.772151 3.009973 -2.163961 8 1 0 0.227199 0.800638 -2.525102 9 1 0 2.086107 1.394858 -0.850131 10 1 0 0.000723 2.909157 0.802668 11 1 0 1.053011 3.593407 -0.519396 12 1 0 -1.741090 2.352367 -0.766795 13 1 0 -0.431411 -1.117268 -1.147854 14 1 0 -1.533491 -0.053308 -0.172950 15 1 0 0.235821 0.512273 1.421291 16 1 0 1.459594 -0.512787 0.556040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379995 0.000000 3 C 2.403365 1.372346 0.000000 4 C 3.318972 2.823027 2.308616 0.000000 5 C 2.808455 2.636275 2.823027 1.372346 0.000000 6 C 2.269504 2.808455 3.318972 2.403365 1.379995 7 H 1.072413 2.138770 3.374800 4.149554 3.351303 8 H 2.109415 1.077367 2.104201 3.219466 2.817924 9 H 3.207233 2.817924 3.219466 2.104201 1.077367 10 H 2.573474 3.296960 3.561445 2.668442 2.125334 11 H 2.623133 3.351303 4.149554 3.374800 2.138770 12 H 1.074111 2.125334 2.668442 3.561445 3.296960 13 H 3.377568 2.134145 1.072763 2.681538 3.384025 14 H 2.672024 2.122693 1.074392 2.608727 3.310441 15 H 3.563019 3.310441 2.608727 1.074392 2.122693 16 H 4.164789 3.384025 2.681538 1.072763 2.134145 6 7 8 9 10 6 C 0.000000 7 H 2.623133 0.000000 8 H 3.207233 2.451589 0.000000 9 H 2.109415 3.536154 2.571802 0.000000 10 H 1.074111 3.067309 3.946036 3.061645 0.000000 11 H 1.072413 2.525114 3.536154 2.451589 1.823008 12 H 2.573474 1.823008 3.061645 3.946036 2.409801 13 H 4.164789 4.264118 2.451315 3.568938 4.494817 14 H 3.563019 3.731951 3.059718 3.956924 3.475895 15 H 2.672024 4.484255 3.956924 3.059718 2.486568 16 H 3.377568 4.978848 3.568938 2.451315 3.728114 11 12 13 14 15 11 H 0.000000 12 H 3.067309 0.000000 13 H 4.978848 3.728114 0.000000 14 H 4.484255 2.486568 1.815772 0.000000 15 H 3.731951 3.475895 3.114661 2.447846 0.000000 16 H 4.264118 4.494817 2.616210 3.114661 1.815772 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 0.195602 1.202746 1.134752 2 6 0 -0.452219 -0.001864 1.318137 3 6 0 0.195602 -1.200539 1.154308 4 6 0 0.195602 -1.200539 -1.154308 5 6 0 -0.452219 -0.001864 -1.318137 6 6 0 0.195602 1.202746 -1.134752 7 1 0 -0.323664 2.132316 1.262557 8 1 0 -1.529103 -0.002317 1.285901 9 1 0 -1.529103 -0.002317 -1.285901 10 1 0 1.266663 1.242993 -1.204901 11 1 0 -0.323664 2.132316 -1.262557 12 1 0 1.266663 1.242993 1.204901 13 1 0 -0.314680 -2.131549 1.308105 14 1 0 1.266875 -1.243503 1.223923 15 1 0 1.266875 -1.243503 -1.223923 16 1 0 -0.314680 -2.131549 -1.308105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045029 3.6396594 2.3573326 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 227.6181045760 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968423 0.000000 0.000000 -0.249314 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.593934328 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 0.014373474 0.001777605 0.006805120 2 6 -0.014912604 -0.002075031 -0.001767897 3 6 0.007223459 0.001144956 0.001064776 4 6 -0.001709174 -0.001710462 -0.006983988 5 6 0.003026982 0.003659560 0.014396596 6 6 -0.007645981 -0.005261163 -0.013035545 7 1 -0.001053373 -0.000503649 -0.000636939 8 1 -0.005409177 -0.001205821 -0.002912265 9 1 0.003387471 0.001606127 0.005013969 10 1 0.001397013 0.001085326 0.000528392 11 1 0.000815188 0.000093658 0.001046730 12 1 -0.000922703 0.000343802 -0.001561792 13 1 0.001577734 0.000606862 0.000196399 14 1 0.000247892 0.000270801 -0.000173986 15 1 0.000062230 0.000211452 -0.000341278 16 1 -0.000458432 -0.000044022 -0.001638292 ------------------------------------------------------------------- Cartesian Forces: Max 0.014912604 RMS 0.004949494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007117543 RMS 0.002556077 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 0.01527 0.01604 0.01977 Eigenvalues --- 0.02300 0.03835 0.04981 0.05382 0.05814 Eigenvalues --- 0.06170 0.06216 0.06547 0.06887 0.07115 Eigenvalues --- 0.07923 0.07997 0.08015 0.08059 0.08862 Eigenvalues --- 0.08961 0.09104 0.14359 0.15133 0.15167 Eigenvalues --- 0.15780 0.18398 0.31641 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34597 0.38502 0.39039 0.40580 Eigenvalues --- 0.41653 0.513901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58913 -0.55177 -0.17030 -0.17030 0.16836 R1 D17 D35 D20 D36 1 0.16836 0.14521 -0.14521 0.14121 -0.14121 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05440 0.16836 0.00236 -0.23278 2 R2 -0.57740 -0.55177 0.00000 0.00594 3 R3 0.00432 -0.00503 -0.01611 0.01527 4 R4 0.00321 -0.00472 0.00000 0.01604 5 R5 -0.05350 -0.17030 0.00000 0.01977 6 R6 0.00016 0.02174 0.00608 0.02300 7 R7 0.58104 0.58913 0.00000 0.03835 8 R8 -0.00387 -0.00594 0.00000 0.04981 9 R9 -0.00280 -0.00214 -0.00118 0.05382 10 R10 -0.05350 -0.17030 0.00000 0.05814 11 R11 -0.00280 -0.00214 0.00000 0.06170 12 R12 -0.00387 -0.00594 -0.00518 0.06216 13 R13 0.05440 0.16836 -0.00042 0.06547 14 R14 0.00016 0.02174 -0.00139 0.06887 15 R15 0.00321 -0.00472 0.00000 0.07115 16 R16 0.00432 -0.00503 0.00000 0.07923 17 A1 0.10798 0.10717 -0.00024 0.07997 18 A2 -0.02941 -0.02259 0.00000 0.08015 19 A3 -0.00962 -0.01989 0.00015 0.08059 20 A4 0.04054 0.00403 0.00000 0.08862 21 A5 0.00323 0.02007 0.00033 0.08961 22 A6 -0.01699 -0.00600 -0.00014 0.09104 23 A7 0.00036 -0.04670 0.00000 0.14359 24 A8 -0.00864 0.02897 0.00000 0.15133 25 A9 0.00880 0.01484 0.00118 0.15167 26 A10 -0.11127 -0.09739 -0.00550 0.15780 27 A11 0.03073 0.02381 0.00000 0.18398 28 A12 0.00904 0.01811 0.00497 0.31641 29 A13 -0.03868 -0.03023 -0.00031 0.34425 30 A14 0.00083 0.00408 0.00000 0.34437 31 A15 0.01718 0.00542 0.00000 0.34437 32 A16 -0.11127 -0.09739 -0.00012 0.34438 33 A17 0.00083 0.00408 0.00000 0.34441 34 A18 -0.03868 -0.03023 0.00000 0.34441 35 A19 0.00904 0.01811 -0.00021 0.34444 36 A20 0.03073 0.02381 -0.00036 0.34466 37 A21 0.01718 0.00542 0.00000 0.34597 38 A22 0.00036 -0.04670 0.00000 0.38502 39 A23 0.00880 0.01484 0.00483 0.39039 40 A24 -0.00864 0.02897 0.00000 0.40580 41 A25 0.10798 0.10717 0.00024 0.41653 42 A26 0.00323 0.02007 -0.01274 0.51390 43 A27 0.04054 0.00403 0.000001000.00000 44 A28 -0.00962 -0.01989 0.000001000.00000 45 A29 -0.02941 -0.02259 0.000001000.00000 46 A30 -0.01699 -0.00600 0.000001000.00000 47 D1 0.06261 0.05953 0.000001000.00000 48 D2 0.05926 0.06606 0.000001000.00000 49 D3 0.17264 0.12719 0.000001000.00000 50 D4 0.16929 0.13372 0.000001000.00000 51 D5 -0.00302 -0.02302 0.000001000.00000 52 D6 -0.00636 -0.01649 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00751 -0.00017 0.000001000.00000 55 D9 0.00375 0.00201 0.000001000.00000 56 D10 -0.00375 -0.00201 0.000001000.00000 57 D11 -0.01126 -0.00218 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00751 0.00017 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 0.05205 0.000001000.00000 63 D17 0.16699 0.14521 0.000001000.00000 64 D18 -0.00713 0.00233 0.000001000.00000 65 D19 0.05674 0.04805 0.000001000.00000 66 D20 0.16718 0.14121 0.000001000.00000 67 D21 -0.00694 -0.00167 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00699 0.00486 0.000001000.00000 70 D24 0.00512 0.00681 0.000001000.00000 71 D25 -0.00512 -0.00681 0.000001000.00000 72 D26 -0.01211 -0.00195 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00699 -0.00486 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01211 0.00195 0.000001000.00000 77 D31 -0.05655 -0.05205 0.000001000.00000 78 D32 -0.05674 -0.04805 0.000001000.00000 79 D33 0.00713 -0.00233 0.000001000.00000 80 D34 0.00694 0.00167 0.000001000.00000 81 D35 -0.16699 -0.14521 0.000001000.00000 82 D36 -0.16718 -0.14121 0.000001000.00000 83 D37 -0.06261 -0.05953 0.000001000.00000 84 D38 0.00302 0.02302 0.000001000.00000 85 D39 -0.17264 -0.12719 0.000001000.00000 86 D40 -0.05926 -0.06606 0.000001000.00000 87 D41 0.00636 0.01649 0.000001000.00000 88 D42 -0.16929 -0.13372 0.000001000.00000 RFO step: Lambda0=2.402469706D-05 Lambda=-1.17211855D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.05809788 RMS(Int)= 0.00208179 Iteration 2 RMS(Cart)= 0.00297942 RMS(Int)= 0.00051824 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00051822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051822 ClnCor: largest displacement from symmetrization is 1.76D-08 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 4.28874 -0.00214 0.00000 -0.16757 -0.16756 4.12118 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 2.59336 -0.00223 0.00000 0.00365 0.00365 2.59701 R6 2.03593 -0.00165 0.00000 0.00011 0.00011 2.03604 R7 4.36265 0.00058 0.00000 -0.18981 -0.18982 4.17283 R8 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R9 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R10 2.59336 -0.00223 0.00000 0.00365 0.00365 2.59701 R11 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R12 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R13 2.60781 -0.00157 0.00000 0.00195 0.00195 2.60976 R14 2.03593 -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 1.70408 0.00362 0.00000 0.05576 0.05518 1.75926 A2 2.11005 -0.00087 0.00000 -0.00674 -0.00867 2.10138 A3 2.08533 -0.00001 0.00000 -0.00437 -0.00420 2.08114 A4 1.69026 0.00283 0.00000 0.03145 0.03151 1.72176 A5 1.63615 -0.00392 0.00000 -0.03254 -0.03223 1.60392 A6 2.02925 -0.00010 0.00000 -0.00962 -0.00965 2.01960 A7 2.12349 0.00253 0.00000 -0.00876 -0.00917 2.11431 A8 2.05513 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A9 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A10 1.69046 0.00312 0.00000 0.06022 0.05962 1.75008 A11 2.11341 -0.00065 0.00000 -0.00491 -0.00589 2.10753 A12 2.09194 -0.00013 0.00000 -0.00434 -0.00337 2.08857 A13 1.71466 0.00167 0.00000 0.01103 0.01104 1.72569 A14 1.63564 -0.00481 0.00000 -0.05620 -0.05587 1.57977 A15 2.01562 0.00071 0.00000 0.00227 0.00213 2.01775 A16 1.69046 0.00312 0.00000 0.06022 0.05962 1.75008 A17 1.63564 -0.00481 0.00000 -0.05620 -0.05587 1.57977 A18 1.71466 0.00167 0.00000 0.01103 0.01104 1.72569 A19 2.09194 -0.00013 0.00000 -0.00434 -0.00337 2.08857 A20 2.11341 -0.00065 0.00000 -0.00491 -0.00589 2.10753 A21 2.01562 0.00071 0.00000 0.00227 0.00213 2.01775 A22 2.12349 0.00253 0.00000 -0.00876 -0.00917 2.11431 A23 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A24 2.05513 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A25 1.70408 0.00362 0.00000 0.05576 0.05518 1.75926 A26 1.63615 -0.00392 0.00000 -0.03254 -0.03223 1.60392 A27 1.69026 0.00283 0.00000 0.03145 0.03151 1.72176 A28 2.08533 -0.00001 0.00000 -0.00437 -0.00420 2.08114 A29 2.11005 -0.00087 0.00000 -0.00674 -0.00867 2.10138 A30 2.02925 -0.00010 0.00000 -0.00962 -0.00965 2.01960 D1 1.34466 -0.00688 0.00000 -0.10730 -0.10736 1.23730 D2 -1.46595 -0.00440 0.00000 -0.06932 -0.06931 -1.53526 D3 3.13764 -0.00140 0.00000 -0.03560 -0.03593 3.10171 D4 0.32703 0.00108 0.00000 0.00238 0.00212 0.32915 D5 -0.37822 -0.00444 0.00000 -0.10129 -0.10120 -0.47942 D6 3.09436 -0.00196 0.00000 -0.06331 -0.06315 3.03121 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10177 0.00021 0.00000 0.00215 0.00290 -2.09887 D9 2.13875 0.00059 0.00000 0.01315 0.01453 2.15328 D10 -2.13875 -0.00059 0.00000 -0.01315 -0.01453 -2.15328 D11 2.04267 -0.00038 0.00000 -0.01101 -0.01163 2.03104 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10177 -0.00021 0.00000 -0.00215 -0.00290 2.09887 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04267 0.00038 0.00000 0.01101 0.01163 -2.03104 D16 -1.33726 0.00712 0.00000 0.10476 0.10484 -1.23241 D17 3.13161 0.00326 0.00000 0.05366 0.05385 -3.09772 D18 0.37833 0.00332 0.00000 0.07405 0.07403 0.45236 D19 1.47288 0.00461 0.00000 0.06644 0.06642 1.53930 D20 -0.34144 0.00075 0.00000 0.01533 0.01542 -0.32601 D21 -3.09472 0.00082 0.00000 0.03572 0.03561 -3.05912 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10636 -0.00053 0.00000 -0.00559 -0.00658 2.09978 D24 -2.14473 -0.00050 0.00000 -0.01259 -0.01353 -2.15826 D25 2.14473 0.00050 0.00000 0.01259 0.01353 2.15826 D26 -2.03209 -0.00003 0.00000 0.00700 0.00695 -2.02514 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10636 0.00053 0.00000 0.00559 0.00658 -2.09978 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03209 0.00003 0.00000 -0.00700 -0.00695 2.02514 D31 1.33726 -0.00712 0.00000 -0.10476 -0.10484 1.23241 D32 -1.47288 -0.00461 0.00000 -0.06644 -0.06642 -1.53930 D33 -0.37833 -0.00332 0.00000 -0.07405 -0.07403 -0.45236 D34 3.09472 -0.00082 0.00000 -0.03572 -0.03561 3.05912 D35 -3.13161 -0.00326 0.00000 -0.05366 -0.05385 3.09772 D36 0.34144 -0.00075 0.00000 -0.01533 -0.01542 0.32601 D37 -1.34466 0.00688 0.00000 0.10730 0.10736 -1.23730 D38 0.37822 0.00444 0.00000 0.10129 0.10120 0.47942 D39 -3.13764 0.00140 0.00000 0.03560 0.03593 -3.10171 D40 1.46595 0.00440 0.00000 0.06932 0.06931 1.53526 D41 -3.09436 0.00196 0.00000 0.06331 0.06315 -3.03121 D42 -0.32703 -0.00108 0.00000 -0.00238 -0.00212 -0.32915 Item Value Threshold Converged? Maximum Force 0.007118 0.000450 NO RMS Force 0.002556 0.000300 NO Maximum Displacement 0.187763 0.001800 NO RMS Displacement 0.057921 0.001200 NO Predicted change in Energy=-6.586639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916187 2.210351 -1.456121 2 6 0 -0.565681 0.915129 -1.782890 3 6 0 -0.712602 -0.110267 -0.879772 4 6 0 0.883469 0.399935 0.558370 5 6 0 1.384665 1.538579 -0.025528 6 6 0 0.660128 2.714238 -0.035780 7 1 0 -0.762531 3.007610 -2.157205 8 1 0 0.127840 0.775058 -2.595452 9 1 0 2.165345 1.426370 -0.759554 10 1 0 -0.053400 2.897560 0.745673 11 1 0 1.047008 3.586049 -0.526717 12 1 0 -1.681126 2.377239 -0.720992 13 1 0 -0.401209 -1.106787 -1.125928 14 1 0 -1.450258 -0.032997 -0.103318 15 1 0 0.159741 0.481658 1.347374 16 1 0 1.434094 -0.520111 0.527775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381026 0.000000 3 C 2.399769 1.374280 0.000000 4 C 3.251851 2.801242 2.208167 0.000000 5 C 2.791378 2.698307 2.801242 1.374280 0.000000 6 C 2.180834 2.791378 3.251851 2.399769 1.381026 7 H 1.072731 2.134792 3.369790 4.108969 3.363413 8 H 2.109060 1.077426 2.105635 3.264703 2.960926 9 H 3.255099 2.960926 3.264703 2.105635 1.077426 10 H 2.462631 3.253628 3.481902 2.674123 2.123585 11 H 2.571083 3.363413 4.108969 3.369790 2.134792 12 H 1.073963 2.123585 2.674123 3.481902 3.253628 13 H 3.373075 2.132321 1.072665 2.599513 3.376120 14 H 2.673559 2.121882 1.073773 2.464049 3.242328 15 H 3.464908 3.242328 2.464049 1.073773 2.121882 16 H 4.112795 3.376120 2.599513 1.072665 2.132321 6 7 8 9 10 6 C 0.000000 7 H 2.571083 0.000000 8 H 3.255099 2.443175 0.000000 9 H 2.109060 3.609183 2.818892 0.000000 10 H 1.073963 2.990264 3.962446 3.058258 0.000000 11 H 1.072731 2.503499 3.609183 2.443175 1.817661 12 H 2.462631 1.817661 3.058258 3.962446 2.251962 13 H 4.112795 4.257035 2.445554 3.624681 4.433808 14 H 3.464908 3.733190 3.058443 3.953856 3.355616 15 H 2.673559 4.417363 3.953856 3.058443 2.498811 16 H 3.373075 4.947635 3.624681 2.445554 3.733711 11 12 13 14 15 11 H 0.000000 12 H 2.990264 0.000000 13 H 4.947635 3.733711 0.000000 14 H 4.417363 2.498811 1.816386 0.000000 15 H 3.733190 3.355616 2.992498 2.227437 0.000000 16 H 4.257035 4.433808 2.539145 2.992498 1.816386 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 0.189214 1.200641 1.090417 2 6 0 -0.439081 -0.001663 1.349153 3 6 0 0.189214 -1.199089 1.104083 4 6 0 0.189214 -1.199089 -1.104083 5 6 0 -0.439081 -0.001663 -1.349153 6 6 0 0.189214 1.200641 -1.090417 7 1 0 -0.325518 2.127880 1.251750 8 1 0 -1.514818 -0.000454 1.409446 9 1 0 -1.514818 -0.000454 -1.409446 10 1 0 1.261427 1.250567 -1.125981 11 1 0 -0.325518 2.127880 -1.251750 12 1 0 1.261427 1.250567 1.125981 13 1 0 -0.318999 -2.129112 1.269573 14 1 0 1.261819 -1.248214 1.113719 15 1 0 1.261819 -1.248214 -1.113719 16 1 0 -0.318999 -2.129112 -1.269573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341407 3.7506594 2.3996482 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 229.0302542153 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.600100372 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 0.009621400 0.003133853 0.004423415 2 6 -0.008373052 -0.002380831 0.000149094 3 6 0.004801342 0.000390906 -0.000605827 4 6 0.000224288 -0.001072201 -0.004729990 5 6 0.001030717 0.000625191 0.008622375 6 6 -0.005643288 -0.001745677 -0.009330856 7 1 -0.001348476 -0.000192601 -0.000782267 8 1 -0.004034531 -0.000968562 -0.001497091 9 1 0.001914130 0.000932994 0.003862960 10 1 0.002056699 0.001161524 0.001367663 11 1 0.000861368 0.000513801 0.001208917 12 1 -0.001767941 -0.000061065 -0.002078535 13 1 -0.000179858 -0.000146107 -0.000414723 14 1 -0.001784644 -0.000755599 -0.001956474 15 1 0.002174510 0.000509990 0.001610929 16 1 0.000447337 0.000054383 0.000150412 ------------------------------------------------------------------- Cartesian Forces: Max 0.009621400 RMS 0.003281981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004497376 RMS 0.001552613 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 0.01501 0.01632 0.01994 Eigenvalues --- 0.02364 0.03969 0.05144 0.05177 0.06020 Eigenvalues --- 0.06263 0.06387 0.06510 0.06745 0.06827 Eigenvalues --- 0.07976 0.08118 0.08173 0.08204 0.08645 Eigenvalues --- 0.09327 0.09488 0.14953 0.14970 0.15189 Eigenvalues --- 0.15913 0.18810 0.31457 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34467 0.34597 0.38467 0.38969 0.40583 Eigenvalues --- 0.41608 0.511691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57855 -0.56761 -0.16944 -0.16944 0.16771 R1 D17 D35 D36 D20 1 0.16771 0.14653 -0.14653 -0.14110 0.14110 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05405 0.16771 0.00419 -0.23197 2 R2 -0.57814 -0.56761 0.00000 0.00590 3 R3 0.00429 -0.00504 0.00000 0.01501 4 R4 0.00319 -0.00472 -0.00793 0.01632 5 R5 -0.05329 -0.16944 0.00000 0.01994 6 R6 0.00014 0.02196 0.00343 0.02364 7 R7 0.58315 0.57855 0.00000 0.03969 8 R8 -0.00389 -0.00600 0.00000 0.05144 9 R9 -0.00282 -0.00218 -0.00009 0.05177 10 R10 -0.05329 -0.16944 0.00000 0.06020 11 R11 -0.00282 -0.00218 0.00000 0.06263 12 R12 -0.00389 -0.00600 0.00027 0.06387 13 R13 0.05405 0.16771 0.00056 0.06510 14 R14 0.00014 0.02196 0.00000 0.06745 15 R15 0.00319 -0.00472 0.00083 0.06827 16 R16 0.00429 -0.00504 0.00000 0.07976 17 A1 0.10788 0.11044 0.00036 0.08118 18 A2 -0.03647 -0.02860 0.00000 0.08173 19 A3 -0.01120 -0.02139 -0.00043 0.08204 20 A4 0.04145 0.00693 0.00000 0.08645 21 A5 0.00305 0.01729 0.00115 0.09327 22 A6 -0.01829 -0.00837 0.00099 0.09488 23 A7 0.00032 -0.04548 0.00000 0.14953 24 A8 -0.00783 0.02809 0.00025 0.14970 25 A9 0.00807 0.01350 0.00000 0.15189 26 A10 -0.11131 -0.08935 -0.00280 0.15913 27 A11 0.03554 0.02592 0.00000 0.18810 28 A12 0.00808 0.01762 0.00437 0.31457 29 A13 -0.03965 -0.03311 -0.00007 0.34425 30 A14 0.00112 -0.00054 0.00000 0.34437 31 A15 0.01673 0.00601 0.00000 0.34437 32 A16 -0.11131 -0.08935 -0.00010 0.34438 33 A17 0.00112 -0.00054 0.00000 0.34441 34 A18 -0.03965 -0.03311 0.00000 0.34441 35 A19 0.00808 0.01762 -0.00035 0.34445 36 A20 0.03554 0.02592 0.00019 0.34467 37 A21 0.01673 0.00601 0.00000 0.34597 38 A22 0.00032 -0.04548 0.00000 0.38467 39 A23 0.00807 0.01350 0.00534 0.38969 40 A24 -0.00783 0.02809 0.00000 0.40583 41 A25 0.10788 0.11044 0.00246 0.41608 42 A26 0.00305 0.01729 -0.00738 0.51169 43 A27 0.04145 0.00693 0.000001000.00000 44 A28 -0.01120 -0.02139 0.000001000.00000 45 A29 -0.03647 -0.02860 0.000001000.00000 46 A30 -0.01829 -0.00837 0.000001000.00000 47 D1 0.06163 0.05145 0.000001000.00000 48 D2 0.05827 0.05979 0.000001000.00000 49 D3 0.17077 0.12319 0.000001000.00000 50 D4 0.16741 0.13153 0.000001000.00000 51 D5 -0.00295 -0.02863 0.000001000.00000 52 D6 -0.00630 -0.02029 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00535 0.00133 0.000001000.00000 55 D9 0.00804 0.00586 0.000001000.00000 56 D10 -0.00804 -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 0.00535 -0.00133 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 0.05522 0.000001000.00000 63 D17 0.16573 0.14653 0.000001000.00000 64 D18 -0.00768 0.00587 0.000001000.00000 65 D19 0.05525 0.04979 0.000001000.00000 66 D20 0.16585 0.14110 0.000001000.00000 67 D21 -0.00756 0.00044 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00444 0.00752 0.000001000.00000 70 D24 0.00933 0.01067 0.000001000.00000 71 D25 -0.00933 -0.01067 0.000001000.00000 72 D26 -0.01377 -0.00315 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00444 -0.00752 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01377 0.00315 0.000001000.00000 77 D31 -0.05513 -0.05522 0.000001000.00000 78 D32 -0.05525 -0.04979 0.000001000.00000 79 D33 0.00768 -0.00587 0.000001000.00000 80 D34 0.00756 -0.00044 0.000001000.00000 81 D35 -0.16573 -0.14653 0.000001000.00000 82 D36 -0.16585 -0.14110 0.000001000.00000 83 D37 -0.06163 -0.05145 0.000001000.00000 84 D38 0.00295 0.02863 0.000001000.00000 85 D39 -0.17077 -0.12319 0.000001000.00000 86 D40 -0.05827 -0.05979 0.000001000.00000 87 D41 0.00630 0.02029 0.000001000.00000 88 D42 -0.16741 -0.13153 0.000001000.00000 RFO step: Lambda0=7.582895269D-05 Lambda=-3.88145824D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03802908 RMS(Int)= 0.00140501 Iteration 2 RMS(Cart)= 0.00187743 RMS(Int)= 0.00052639 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00052639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052639 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60976 0.00137 0.00000 0.00506 0.00507 2.61483 R2 4.12118 -0.00026 0.00000 -0.11293 -0.11289 4.00829 R3 2.02717 0.00017 0.00000 0.00181 0.00181 2.02898 R4 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R5 2.59701 -0.00108 0.00000 0.01134 0.01133 2.60835 R6 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03592 R7 4.17283 0.00450 0.00000 -0.15022 -0.15025 4.02258 R8 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R9 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R10 2.59701 -0.00108 0.00000 0.01134 0.01133 2.60835 R11 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R12 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R13 2.60976 0.00137 0.00000 0.00506 0.00507 2.61483 R14 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03592 R15 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R16 2.02717 0.00017 0.00000 0.00181 0.00181 2.02898 A1 1.75926 0.00169 0.00000 0.04036 0.03979 1.79905 A2 2.10138 -0.00060 0.00000 -0.00819 -0.00982 2.09156 A3 2.08114 -0.00036 0.00000 -0.00919 -0.00996 2.07117 A4 1.72176 0.00187 0.00000 0.03121 0.03138 1.75315 A5 1.60392 -0.00080 0.00000 0.00338 0.00372 1.60764 A6 2.01960 -0.00026 0.00000 -0.01523 -0.01600 2.00360 A7 2.11431 0.00228 0.00000 -0.00539 -0.00573 2.10859 A8 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A9 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05684 A10 1.75008 0.00094 0.00000 0.04736 0.04673 1.79681 A11 2.10753 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A12 2.08857 -0.00048 0.00000 -0.01315 -0.01387 2.07470 A13 1.72569 0.00178 0.00000 0.02852 0.02869 1.75438 A14 1.57977 -0.00071 0.00000 -0.00223 -0.00173 1.57804 A15 2.01775 0.00004 0.00000 -0.00954 -0.01024 2.00751 A16 1.75008 0.00094 0.00000 0.04736 0.04673 1.79681 A17 1.57977 -0.00071 0.00000 -0.00223 -0.00173 1.57804 A18 1.72569 0.00178 0.00000 0.02852 0.02869 1.75438 A19 2.08857 -0.00048 0.00000 -0.01315 -0.01387 2.07470 A20 2.10753 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A21 2.01775 0.00004 0.00000 -0.00954 -0.01024 2.00751 A22 2.11431 0.00228 0.00000 -0.00539 -0.00573 2.10859 A23 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05684 A24 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A25 1.75926 0.00169 0.00000 0.04036 0.03979 1.79905 A26 1.60392 -0.00080 0.00000 0.00338 0.00372 1.60764 A27 1.72176 0.00187 0.00000 0.03121 0.03138 1.75315 A28 2.08114 -0.00036 0.00000 -0.00919 -0.00996 2.07117 A29 2.10138 -0.00060 0.00000 -0.00819 -0.00982 2.09156 A30 2.01960 -0.00026 0.00000 -0.01523 -0.01600 2.00360 D1 1.23730 -0.00330 0.00000 -0.08492 -0.08504 1.15226 D2 -1.53526 -0.00219 0.00000 -0.06521 -0.06521 -1.60047 D3 3.10171 -0.00011 0.00000 -0.02290 -0.02337 3.07834 D4 0.32915 0.00101 0.00000 -0.00319 -0.00354 0.32561 D5 -0.47942 -0.00327 0.00000 -0.11034 -0.11007 -0.58949 D6 3.03121 -0.00216 0.00000 -0.09063 -0.09024 2.94097 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09887 0.00030 0.00000 0.00260 0.00283 -2.09604 D9 2.15328 0.00050 0.00000 0.01396 0.01461 2.16789 D10 -2.15328 -0.00050 0.00000 -0.01396 -0.01461 -2.16789 D11 2.03104 -0.00020 0.00000 -0.01136 -0.01178 2.01925 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09887 -0.00030 0.00000 -0.00260 -0.00283 2.09604 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03104 0.00020 0.00000 0.01136 0.01178 -2.01925 D16 -1.23241 0.00368 0.00000 0.08108 0.08131 -1.15110 D17 -3.09772 0.00101 0.00000 0.01689 0.01738 -3.08035 D18 0.45236 0.00328 0.00000 0.10334 0.10303 0.55539 D19 1.53930 0.00261 0.00000 0.06124 0.06135 1.60065 D20 -0.32601 -0.00006 0.00000 -0.00294 -0.00258 -0.32860 D21 -3.05912 0.00221 0.00000 0.08350 0.08307 -2.97605 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09978 -0.00054 0.00000 -0.00843 -0.00870 2.09108 D24 -2.15826 -0.00047 0.00000 -0.01606 -0.01685 -2.17511 D25 2.15826 0.00047 0.00000 0.01606 0.01685 2.17511 D26 -2.02514 -0.00007 0.00000 0.00763 0.00814 -2.01700 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09978 0.00054 0.00000 0.00843 0.00870 -2.09108 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02514 0.00007 0.00000 -0.00763 -0.00814 2.01700 D31 1.23241 -0.00368 0.00000 -0.08108 -0.08131 1.15110 D32 -1.53930 -0.00261 0.00000 -0.06124 -0.06135 -1.60065 D33 -0.45236 -0.00328 0.00000 -0.10334 -0.10303 -0.55539 D34 3.05912 -0.00221 0.00000 -0.08350 -0.08307 2.97605 D35 3.09772 -0.00101 0.00000 -0.01689 -0.01738 3.08035 D36 0.32601 0.00006 0.00000 0.00294 0.00258 0.32860 D37 -1.23730 0.00330 0.00000 0.08492 0.08504 -1.15226 D38 0.47942 0.00327 0.00000 0.11034 0.11007 0.58949 D39 -3.10171 0.00011 0.00000 0.02290 0.02337 -3.07834 D40 1.53526 0.00219 0.00000 0.06521 0.06521 1.60047 D41 -3.03121 0.00216 0.00000 0.09063 0.09024 -2.94097 D42 -0.32915 -0.00101 0.00000 0.00319 0.00354 -0.32561 Item Value Threshold Converged? Maximum Force 0.004497 0.000450 NO RMS Force 0.001553 0.000300 NO Maximum Displacement 0.171276 0.001800 NO RMS Displacement 0.037906 0.001200 NO Predicted change in Energy=-2.220954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890276 2.217338 -1.441492 2 6 0 -0.593052 0.911307 -1.788760 3 6 0 -0.678687 -0.104659 -0.858359 4 6 0 0.859913 0.387172 0.527999 5 6 0 1.392697 1.546074 0.000502 6 6 0 0.642858 2.707421 -0.060059 7 1 0 -0.762523 3.003767 -2.161225 8 1 0 0.037204 0.754694 -2.648385 9 1 0 2.226051 1.454384 -0.676120 10 1 0 -0.068263 2.902838 0.720563 11 1 0 1.052075 3.583824 -0.526178 12 1 0 -1.658580 2.394475 -0.712396 13 1 0 -0.392213 -1.104800 -1.122336 14 1 0 -1.413693 -0.033610 -0.079774 15 1 0 0.136139 0.461811 1.316704 16 1 0 1.429645 -0.522422 0.519252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383710 0.000000 3 C 2.403432 1.380278 0.000000 4 C 3.208046 2.784456 2.128656 0.000000 5 C 2.782428 2.747287 2.784456 1.380278 0.000000 6 C 2.121094 2.782428 3.208046 2.403432 1.383710 7 H 1.073688 2.132098 3.371469 4.087883 3.382736 8 H 2.110956 1.077360 2.110730 3.301717 3.079000 9 H 3.298392 3.079000 3.301717 2.110730 1.077360 10 H 2.412488 3.246275 3.451181 2.688339 2.119835 11 H 2.545155 3.382736 4.087883 3.371469 2.132098 12 H 1.073895 2.119835 2.688339 3.451181 3.246275 13 H 3.374392 2.132872 1.073328 2.552920 3.387300 14 H 2.682352 2.118243 1.073069 2.390759 3.221440 15 H 3.426813 3.221440 2.390759 1.073069 2.118243 16 H 4.090578 3.387300 2.552920 1.073328 2.132872 6 7 8 9 10 6 C 0.000000 7 H 2.545155 0.000000 8 H 3.298392 2.436230 0.000000 9 H 2.110956 3.679361 3.028274 0.000000 10 H 1.073895 2.965954 3.996930 3.051659 0.000000 11 H 1.073688 2.510500 3.679361 2.436230 1.809215 12 H 2.412488 1.809215 3.051659 3.996930 2.200208 13 H 4.090578 4.254026 2.443551 3.688338 4.422938 14 H 3.426813 3.739267 3.053570 3.977122 3.327680 15 H 2.682352 4.400582 3.977122 3.053570 2.521067 16 H 3.374392 4.942122 3.688338 2.443551 3.743883 11 12 13 14 15 11 H 0.000000 12 H 2.965954 0.000000 13 H 4.942122 3.743883 0.000000 14 H 4.400582 2.521067 1.810470 0.000000 15 H 3.739267 3.327680 2.946581 2.144195 0.000000 16 H 4.254026 4.422938 2.520543 2.946581 1.810470 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 0.182306 1.201960 1.060547 2 6 0 -0.425097 -0.001239 1.373644 3 6 0 0.182306 -1.201469 1.064328 4 6 0 0.182306 -1.201469 -1.064328 5 6 0 -0.425097 -0.001239 -1.373644 6 6 0 0.182306 1.201960 -1.060547 7 1 0 -0.329654 2.125429 1.255250 8 1 0 -1.493255 0.000758 1.514137 9 1 0 -1.493255 0.000758 -1.514137 10 1 0 1.253683 1.263899 -1.100104 11 1 0 -0.329654 2.125429 -1.255250 12 1 0 1.253683 1.263899 1.100104 13 1 0 -0.321767 -2.128587 1.260272 14 1 0 1.253908 -1.257013 1.072098 15 1 0 1.253908 -1.257013 -1.072098 16 1 0 -0.321767 -2.128587 -1.260272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469778 3.8168637 2.4159756 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 229.6669790164 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000070 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.602331064 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 0.002745418 0.000793370 -0.000032810 2 6 -0.003058476 -0.001227473 0.001168150 3 6 0.000465889 0.000334188 -0.003277161 4 6 0.002952910 0.001129192 -0.001036226 5 6 -0.000552529 -0.000426418 0.003426138 6 6 -0.000357345 -0.000198463 -0.002828560 7 1 -0.000501935 -0.000171810 -0.000472299 8 1 -0.001826168 -0.000522622 0.000047846 9 1 0.000211491 0.000128739 0.001883882 10 1 0.000434074 0.000492891 0.000687517 11 1 0.000524587 0.000156330 0.000452650 12 1 -0.000831414 0.000088363 -0.000452752 13 1 -0.000132161 -0.000145339 -0.000495600 14 1 -0.002122692 -0.000830589 -0.001226292 15 1 0.001527267 0.000336162 0.002062509 16 1 0.000521085 0.000063478 0.000093008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003426138 RMS 0.001345741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005710543 RMS 0.000974069 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 0.01661 0.02001 Eigenvalues --- 0.02377 0.04093 0.04940 0.05234 0.06211 Eigenvalues --- 0.06247 0.06400 0.06475 0.06572 0.06910 Eigenvalues --- 0.07881 0.08178 0.08230 0.08265 0.08661 Eigenvalues --- 0.09646 0.09852 0.14858 0.14859 0.15836 Eigenvalues --- 0.16048 0.19133 0.31232 0.34426 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34446 Eigenvalues --- 0.34467 0.34597 0.38454 0.38814 0.40624 Eigenvalues --- 0.41534 0.508831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58113 -0.56910 0.16807 0.16807 -0.16756 R1 D17 D35 D36 D20 1 -0.16756 -0.14558 0.14558 0.13934 -0.13934 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05340 -0.16756 -0.00329 -0.23130 2 R2 -0.58138 0.58113 0.00000 0.00588 3 R3 0.00413 0.00495 0.00000 0.01416 4 R4 0.00305 0.00475 -0.00183 0.01661 5 R5 -0.05325 0.16807 0.00000 0.02001 6 R6 0.00003 -0.02214 -0.00062 0.02377 7 R7 0.58282 -0.56910 0.00000 0.04093 8 R8 -0.00405 0.00596 0.00072 0.04940 9 R9 -0.00296 0.00230 0.00000 0.05234 10 R10 -0.05325 0.16807 -0.00145 0.06211 11 R11 -0.00296 0.00230 0.00000 0.06247 12 R12 -0.00405 0.00596 0.00000 0.06400 13 R13 0.05340 -0.16756 -0.00111 0.06475 14 R14 0.00003 -0.02214 0.00000 0.06572 15 R15 0.00305 0.00475 0.00231 0.06910 16 R16 0.00413 0.00495 0.00000 0.07881 17 A1 0.10926 -0.11323 0.00049 0.08178 18 A2 -0.04327 0.03495 -0.00105 0.08230 19 A3 -0.01493 0.02540 0.00000 0.08265 20 A4 0.04226 -0.01037 0.00000 0.08661 21 A5 0.00167 -0.01701 0.00170 0.09646 22 A6 -0.02103 0.01243 0.00047 0.09852 23 A7 0.00001 0.04437 0.00000 0.14858 24 A8 -0.00710 -0.02762 -0.00007 0.14859 25 A9 0.00722 -0.01227 0.00000 0.15836 26 A10 -0.11007 0.08306 -0.00107 0.16048 27 A11 0.04260 -0.02972 0.00000 0.19133 28 A12 0.01199 -0.01978 0.00286 0.31232 29 A13 -0.04124 0.03366 0.00070 0.34426 30 A14 -0.00081 0.00180 0.00000 0.34437 31 A15 0.01940 -0.00818 0.00000 0.34437 32 A16 -0.11007 0.08306 0.00027 0.34439 33 A17 -0.00081 0.00180 0.00000 0.34441 34 A18 -0.04124 0.03366 0.00000 0.34441 35 A19 0.01199 -0.01978 0.00050 0.34446 36 A20 0.04260 -0.02972 0.00028 0.34467 37 A21 0.01940 -0.00818 0.00000 0.34597 38 A22 0.00001 0.04437 0.00000 0.38454 39 A23 0.00722 -0.01227 0.00308 0.38814 40 A24 -0.00710 -0.02762 0.00000 0.40624 41 A25 0.10926 -0.11323 0.00160 0.41534 42 A26 0.00167 -0.01701 -0.00575 0.50883 43 A27 0.04226 -0.01037 0.000001000.00000 44 A28 -0.01493 0.02540 0.000001000.00000 45 A29 -0.04327 0.03495 0.000001000.00000 46 A30 -0.02103 0.01243 0.000001000.00000 47 D1 0.05772 -0.04334 0.000001000.00000 48 D2 0.05578 -0.05282 0.000001000.00000 49 D3 0.16651 -0.11914 0.000001000.00000 50 D4 0.16458 -0.12862 0.000001000.00000 51 D5 -0.00435 0.03584 0.000001000.00000 52 D6 -0.00628 0.02636 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 -0.00907 0.000001000.00000 56 D10 -0.01141 0.00907 0.000001000.00000 57 D11 -0.01570 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 0.01570 -0.00761 0.000001000.00000 62 D16 0.05607 -0.05855 0.000001000.00000 63 D17 0.16571 -0.14558 0.000001000.00000 64 D18 -0.00591 -0.01367 0.000001000.00000 65 D19 0.05491 -0.05231 0.000001000.00000 66 D20 0.16456 -0.13934 0.000001000.00000 67 D21 -0.00706 -0.00743 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00322 -0.00836 0.000001000.00000 70 D24 0.01244 -0.01309 0.000001000.00000 71 D25 -0.01244 0.01309 0.000001000.00000 72 D26 -0.01566 0.00472 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00322 0.00836 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01566 -0.00472 0.000001000.00000 77 D31 -0.05607 0.05855 0.000001000.00000 78 D32 -0.05491 0.05231 0.000001000.00000 79 D33 0.00591 0.01367 0.000001000.00000 80 D34 0.00706 0.00743 0.000001000.00000 81 D35 -0.16571 0.14558 0.000001000.00000 82 D36 -0.16456 0.13934 0.000001000.00000 83 D37 -0.05772 0.04334 0.000001000.00000 84 D38 0.00435 -0.03584 0.000001000.00000 85 D39 -0.16651 0.11914 0.000001000.00000 86 D40 -0.05578 0.05282 0.000001000.00000 87 D41 0.00628 -0.02636 0.000001000.00000 88 D42 -0.16458 0.12862 0.000001000.00000 RFO step: Lambda0=4.689640800D-05 Lambda=-5.30105729D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01043334 RMS(Int)= 0.00014934 Iteration 2 RMS(Cart)= 0.00012387 RMS(Int)= 0.00010026 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010026 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61483 0.00048 0.00000 -0.00081 -0.00081 2.61402 R2 4.00829 0.00157 0.00000 0.00032 0.00033 4.00862 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 2.60835 -0.00151 0.00000 0.00416 0.00416 2.61251 R6 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R7 4.02258 0.00571 0.00000 -0.02020 -0.02022 4.00236 R8 2.02830 0.00022 0.00000 0.00105 0.00105 2.02934 R9 2.02781 0.00051 0.00000 0.00185 0.00185 2.02965 R10 2.60835 -0.00151 0.00000 0.00416 0.00416 2.61251 R11 2.02781 0.00051 0.00000 0.00185 0.00185 2.02965 R12 2.02830 0.00022 0.00000 0.00105 0.00105 2.02934 R13 2.61483 0.00048 0.00000 -0.00081 -0.00081 2.61402 R14 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R15 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R16 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 A1 1.79905 0.00038 0.00000 0.00542 0.00539 1.80444 A2 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A3 2.07117 -0.00006 0.00000 -0.00093 -0.00099 2.07018 A4 1.75315 0.00070 0.00000 0.00488 0.00490 1.75805 A5 1.60764 -0.00007 0.00000 0.00756 0.00756 1.61520 A6 2.00360 -0.00007 0.00000 -0.00414 -0.00420 1.99940 A7 2.10859 0.00183 0.00000 0.00109 0.00106 2.10965 A8 2.05230 -0.00078 0.00000 -0.00013 -0.00012 2.05218 A9 2.05684 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A10 1.79681 -0.00026 0.00000 0.00902 0.00899 1.80581 A11 2.09847 -0.00031 0.00000 -0.00774 -0.00797 2.09050 A12 2.07470 -0.00033 0.00000 -0.00593 -0.00630 2.06839 A13 1.75438 0.00101 0.00000 0.01056 0.01065 1.76503 A14 1.57804 0.00089 0.00000 0.02416 0.02419 1.60223 A15 2.00751 -0.00011 0.00000 -0.00685 -0.00726 2.00024 A16 1.79681 -0.00026 0.00000 0.00902 0.00899 1.80581 A17 1.57804 0.00089 0.00000 0.02416 0.02419 1.60223 A18 1.75438 0.00101 0.00000 0.01056 0.01065 1.76503 A19 2.07470 -0.00033 0.00000 -0.00593 -0.00630 2.06839 A20 2.09847 -0.00031 0.00000 -0.00774 -0.00797 2.09050 A21 2.00751 -0.00011 0.00000 -0.00685 -0.00726 2.00024 A22 2.10859 0.00183 0.00000 0.00109 0.00106 2.10965 A23 2.05684 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A24 2.05230 -0.00078 0.00000 -0.00013 -0.00012 2.05218 A25 1.79905 0.00038 0.00000 0.00542 0.00539 1.80444 A26 1.60764 -0.00007 0.00000 0.00756 0.00756 1.61520 A27 1.75315 0.00070 0.00000 0.00488 0.00490 1.75805 A28 2.07117 -0.00006 0.00000 -0.00093 -0.00099 2.07018 A29 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A30 2.00360 -0.00007 0.00000 -0.00414 -0.00420 1.99940 D1 1.15226 -0.00091 0.00000 -0.01617 -0.01618 1.13608 D2 -1.60047 -0.00049 0.00000 -0.01292 -0.01292 -1.61339 D3 3.07834 0.00006 0.00000 -0.00814 -0.00817 3.07017 D4 0.32561 0.00047 0.00000 -0.00490 -0.00491 0.32070 D5 -0.58949 -0.00103 0.00000 -0.02806 -0.02805 -0.61754 D6 2.94097 -0.00061 0.00000 -0.02481 -0.02479 2.91618 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09604 0.00002 0.00000 -0.00219 -0.00219 -2.09824 D9 2.16789 0.00002 0.00000 -0.00025 -0.00026 2.16763 D10 -2.16789 -0.00002 0.00000 0.00025 0.00026 -2.16763 D11 2.01925 0.00000 0.00000 -0.00193 -0.00194 2.01732 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09604 -0.00002 0.00000 0.00219 0.00219 2.09824 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01925 0.00000 0.00000 0.00193 0.00194 -2.01732 D16 -1.15110 0.00124 0.00000 0.01429 0.01432 -1.13678 D17 -3.08035 0.00031 0.00000 -0.00168 -0.00157 -3.08192 D18 0.55539 0.00204 0.00000 0.04634 0.04624 0.60163 D19 1.60065 0.00089 0.00000 0.01143 0.01144 1.61210 D20 -0.32860 -0.00004 0.00000 -0.00454 -0.00444 -0.33304 D21 -2.97605 0.00169 0.00000 0.04348 0.04337 -2.93268 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09108 -0.00014 0.00000 0.00163 0.00168 2.09275 D24 -2.17511 0.00003 0.00000 0.00071 0.00079 -2.17432 D25 2.17511 -0.00003 0.00000 -0.00071 -0.00079 2.17432 D26 -2.01700 -0.00017 0.00000 0.00092 0.00089 -2.01611 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09108 0.00014 0.00000 -0.00163 -0.00168 -2.09275 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01700 0.00017 0.00000 -0.00092 -0.00089 2.01611 D31 1.15110 -0.00124 0.00000 -0.01429 -0.01432 1.13678 D32 -1.60065 -0.00089 0.00000 -0.01143 -0.01144 -1.61210 D33 -0.55539 -0.00204 0.00000 -0.04634 -0.04624 -0.60163 D34 2.97605 -0.00169 0.00000 -0.04348 -0.04337 2.93268 D35 3.08035 -0.00031 0.00000 0.00168 0.00157 3.08192 D36 0.32860 0.00004 0.00000 0.00454 0.00444 0.33304 D37 -1.15226 0.00091 0.00000 0.01617 0.01618 -1.13608 D38 0.58949 0.00103 0.00000 0.02806 0.02805 0.61754 D39 -3.07834 -0.00006 0.00000 0.00814 0.00817 -3.07017 D40 1.60047 0.00049 0.00000 0.01292 0.01292 1.61339 D41 -2.94097 0.00061 0.00000 0.02481 0.02479 -2.91618 D42 -0.32561 -0.00047 0.00000 0.00490 0.00491 -0.32070 Item Value Threshold Converged? Maximum Force 0.005711 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.038712 0.001800 NO RMS Displacement 0.010456 0.001200 NO Predicted change in Energy=-2.442316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889824 2.218052 -1.442381 2 6 0 -0.601510 0.910643 -1.790267 3 6 0 -0.674252 -0.104853 -0.855000 4 6 0 0.856615 0.384506 0.524391 5 6 0 1.394718 1.548760 0.008437 6 6 0 0.643437 2.708176 -0.060835 7 1 0 -0.763274 3.000401 -2.167402 8 1 0 0.016719 0.750117 -2.657421 9 1 0 2.237008 1.459857 -0.656826 10 1 0 -0.062376 2.911677 0.723536 11 1 0 1.059049 3.582928 -0.525395 12 1 0 -1.664596 2.399509 -0.720147 13 1 0 -0.393722 -1.104294 -1.130029 14 1 0 -1.427571 -0.045835 -0.091716 15 1 0 0.152088 0.459121 1.331638 16 1 0 1.436787 -0.519151 0.519353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383281 0.000000 3 C 2.405696 1.382479 0.000000 4 C 3.206264 2.785784 2.117958 0.000000 5 C 2.787822 2.761785 2.785784 1.382479 0.000000 6 C 2.121268 2.787822 3.206264 2.405696 1.383281 7 H 1.074123 2.129668 3.372377 4.088117 3.390938 8 H 2.110207 1.077001 2.111193 3.311046 3.105400 9 H 3.311953 3.105400 3.311046 2.111193 1.077001 10 H 2.420121 3.257915 3.459135 2.696441 2.119441 11 H 2.549874 3.390938 4.088117 3.372377 2.129668 12 H 1.074626 2.119441 2.696441 3.459135 3.257915 13 H 3.373672 2.130507 1.073881 2.552836 3.396073 14 H 2.690474 2.117145 1.074046 2.404639 3.243159 15 H 3.445954 3.243159 2.404639 1.074046 2.117145 16 H 4.093140 3.396073 2.552836 1.073881 2.130507 6 7 8 9 10 6 C 0.000000 7 H 2.549874 0.000000 8 H 3.311953 2.431520 0.000000 9 H 2.110207 3.695511 3.071774 0.000000 10 H 1.074626 2.976013 4.013660 3.049647 0.000000 11 H 1.074123 2.521187 3.695511 2.431520 1.807761 12 H 2.420121 1.807761 3.049647 4.013660 2.216675 13 H 4.093140 4.249851 2.437258 3.703988 4.435483 14 H 3.445954 3.745573 3.049976 4.001949 3.357867 15 H 2.690474 4.420325 4.001949 3.049976 2.535905 16 H 3.373672 4.944307 3.703988 2.437258 3.749634 11 12 13 14 15 11 H 0.000000 12 H 2.976013 0.000000 13 H 4.944307 3.749634 0.000000 14 H 4.420325 2.535905 1.807560 0.000000 15 H 3.745573 3.357867 2.966813 2.185462 0.000000 16 H 4.249851 4.435483 2.532512 2.966813 1.807560 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 0.180871 1.202821 1.060634 2 6 0 -0.421141 -0.000708 1.380892 3 6 0 0.180871 -1.202874 1.058979 4 6 0 0.180871 -1.202874 -1.058979 5 6 0 -0.421141 -0.000708 -1.380892 6 6 0 0.180871 1.202821 -1.060634 7 1 0 -0.334464 2.123792 1.260594 8 1 0 -1.486930 0.000511 1.535887 9 1 0 -1.486930 0.000511 -1.535887 10 1 0 1.252265 1.271084 -1.108337 11 1 0 -0.334464 2.123792 -1.260594 12 1 0 1.252265 1.271084 1.108337 13 1 0 -0.327073 -2.126048 1.266256 14 1 0 1.252600 -1.264772 1.092731 15 1 0 1.252600 -1.264772 -1.092731 16 1 0 -0.327073 -2.126048 -1.266256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458470 3.8057821 2.4079152 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 229.4525957843 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000047 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.602613922 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 -0.000093556 -0.000379905 -0.001997115 2 6 -0.001221834 0.000654394 0.001349487 3 6 -0.000608864 -0.000627986 -0.002112292 4 6 0.002225808 0.000278149 0.000441895 5 6 -0.001434268 0.000586487 0.001158073 6 6 0.002011375 0.000292960 -0.000100464 7 1 -0.000158500 -0.000109830 -0.000136964 8 1 -0.000910290 -0.000247917 0.000199616 9 1 -0.000064268 0.000022523 0.000961924 10 1 -0.000503025 -0.000158788 -0.000489480 11 1 0.000172751 -0.000003942 0.000161510 12 1 0.000536463 0.000173496 0.000447152 13 1 0.000289311 -0.000027163 -0.000107184 14 1 -0.000401998 -0.000256384 0.000042256 15 1 0.000063896 -0.000107455 0.000462052 16 1 0.000096999 -0.000088638 -0.000280466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225808 RMS 0.000788971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002207918 RMS 0.000537315 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 0.01432 0.02002 Eigenvalues --- 0.02405 0.04141 0.04848 0.05296 0.06146 Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07146 Eigenvalues --- 0.07875 0.08176 0.08253 0.08301 0.08633 Eigenvalues --- 0.09733 0.09948 0.14846 0.14849 0.15940 Eigenvalues --- 0.16077 0.19189 0.31015 0.34419 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34469 0.34597 0.38465 0.38623 0.40648 Eigenvalues --- 0.41529 0.504371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58557 -0.56516 -0.16792 -0.16792 0.16772 R5 D17 D35 D36 D20 1 0.16772 -0.14397 0.14397 0.13768 -0.13768 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 -0.16792 -0.00037 -0.23072 2 R2 -0.58342 0.58557 0.00000 0.00587 3 R3 0.00404 0.00489 0.00000 0.01400 4 R4 0.00296 0.00462 0.00081 0.01432 5 R5 -0.05331 0.16772 0.00000 0.02002 6 R6 -0.00004 -0.02260 0.00013 0.02405 7 R7 0.58164 -0.56516 0.00000 0.04141 8 R8 -0.00414 0.00604 0.00076 0.04848 9 R9 -0.00306 0.00256 0.00000 0.05296 10 R10 -0.05331 0.16772 -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 0.05312 -0.16792 -0.00032 0.06504 14 R14 -0.00004 -0.02260 0.00000 0.06627 15 R15 0.00296 0.00462 0.00035 0.07146 16 R16 0.00404 0.00489 0.00000 0.07875 17 A1 0.11030 -0.11404 -0.00014 0.08176 18 A2 -0.04444 0.03630 0.00000 0.08253 19 A3 -0.01608 0.02700 -0.00058 0.08301 20 A4 0.04263 -0.01090 0.00000 0.08633 21 A5 0.00054 -0.01878 0.00007 0.09733 22 A6 -0.02180 0.01378 -0.00032 0.09948 23 A7 -0.00018 0.04594 -0.00004 0.14846 24 A8 -0.00695 -0.02839 0.00000 0.14849 25 A9 0.00694 -0.01292 0.00000 0.15940 26 A10 -0.10916 0.08165 -0.00021 0.16077 27 A11 0.04497 -0.03089 0.00000 0.19189 28 A12 0.01521 -0.02122 0.00226 0.31015 29 A13 -0.04236 0.03381 0.00044 0.34419 30 A14 -0.00185 -0.00022 0.00000 0.34437 31 A15 0.02145 -0.00933 0.00000 0.34437 32 A16 -0.10916 0.08165 -0.00014 0.34438 33 A17 -0.00185 -0.00022 0.00000 0.34441 34 A18 -0.04236 0.03381 0.00000 0.34441 35 A19 0.01521 -0.02122 -0.00001 0.34445 36 A20 0.04497 -0.03089 -0.00013 0.34469 37 A21 0.02145 -0.00933 0.00000 0.34597 38 A22 -0.00018 0.04594 0.00000 0.38465 39 A23 0.00694 -0.01292 -0.00228 0.38623 40 A24 -0.00695 -0.02839 0.00000 0.40648 41 A25 0.11030 -0.11404 0.00001 0.41529 42 A26 0.00054 -0.01878 -0.00357 0.50437 43 A27 0.04263 -0.01090 0.000001000.00000 44 A28 -0.01608 0.02700 0.000001000.00000 45 A29 -0.04444 0.03630 0.000001000.00000 46 A30 -0.02180 0.01378 0.000001000.00000 47 D1 0.05538 -0.04189 0.000001000.00000 48 D2 0.05442 -0.05149 0.000001000.00000 49 D3 0.16448 -0.11800 0.000001000.00000 50 D4 0.16353 -0.12761 0.000001000.00000 51 D5 -0.00579 0.03947 0.000001000.00000 52 D6 -0.00675 0.02987 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00432 -0.00090 0.000001000.00000 55 D9 0.01198 -0.00919 0.000001000.00000 56 D10 -0.01198 0.00919 0.000001000.00000 57 D11 -0.01630 0.00829 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00432 0.00090 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01630 -0.00829 0.000001000.00000 62 D16 0.05754 -0.05877 0.000001000.00000 63 D17 0.16614 -0.14397 0.000001000.00000 64 D18 -0.00412 -0.01785 0.000001000.00000 65 D19 0.05548 -0.05248 0.000001000.00000 66 D20 0.16408 -0.13768 0.000001000.00000 67 D21 -0.00618 -0.01155 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00368 -0.00799 0.000001000.00000 70 D24 0.01247 -0.01327 0.000001000.00000 71 D25 -0.01247 0.01327 0.000001000.00000 72 D26 -0.01615 0.00528 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00368 0.00799 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01615 -0.00528 0.000001000.00000 77 D31 -0.05754 0.05877 0.000001000.00000 78 D32 -0.05548 0.05248 0.000001000.00000 79 D33 0.00412 0.01785 0.000001000.00000 80 D34 0.00618 0.01155 0.000001000.00000 81 D35 -0.16614 0.14397 0.000001000.00000 82 D36 -0.16408 0.13768 0.000001000.00000 83 D37 -0.05538 0.04189 0.000001000.00000 84 D38 0.00579 -0.03947 0.000001000.00000 85 D39 -0.16448 0.11800 0.000001000.00000 86 D40 -0.05442 0.05149 0.000001000.00000 87 D41 0.00675 -0.02987 0.000001000.00000 88 D42 -0.16353 0.12761 0.000001000.00000 RFO step: Lambda0=5.775032006D-07 Lambda=-1.23513487D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00748557 RMS(Int)= 0.00003902 Iteration 2 RMS(Cart)= 0.00004363 RMS(Int)= 0.00001284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001284 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61402 -0.00047 0.00000 -0.00052 -0.00052 2.61350 R2 4.00862 0.00135 0.00000 -0.00467 -0.00466 4.00396 R3 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 R4 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R5 2.61251 -0.00025 0.00000 0.00221 0.00221 2.61472 R6 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03462 R7 4.00236 0.00221 0.00000 -0.01210 -0.01211 3.99026 R8 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R9 2.02965 0.00030 0.00000 0.00138 0.00138 2.03103 R10 2.61251 -0.00025 0.00000 0.00221 0.00221 2.61472 R11 2.02965 0.00030 0.00000 0.00138 0.00138 2.03103 R12 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R13 2.61402 -0.00047 0.00000 -0.00052 -0.00052 2.61350 R14 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03462 R15 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R16 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 A1 1.80444 0.00006 0.00000 0.00332 0.00329 1.80772 A2 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A3 2.07018 0.00021 0.00000 0.00108 0.00109 2.07127 A4 1.75805 0.00052 0.00000 0.00396 0.00397 1.76202 A5 1.61520 -0.00086 0.00000 -0.00900 -0.00899 1.60622 A6 1.99940 0.00006 0.00000 -0.00024 -0.00023 1.99916 A7 2.10965 0.00165 0.00000 0.00512 0.00510 2.11475 A8 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A9 2.05491 -0.00091 0.00000 -0.00354 -0.00353 2.05137 A10 1.80581 -0.00013 0.00000 0.00454 0.00450 1.81031 A11 2.09050 -0.00013 0.00000 -0.00416 -0.00416 2.08634 A12 2.06839 0.00012 0.00000 0.00108 0.00105 2.06944 A13 1.76503 0.00045 0.00000 0.00115 0.00118 1.76621 A14 1.60223 -0.00027 0.00000 0.00524 0.00524 1.60746 A15 2.00024 0.00000 0.00000 -0.00249 -0.00251 1.99774 A16 1.80581 -0.00013 0.00000 0.00454 0.00450 1.81031 A17 1.60223 -0.00027 0.00000 0.00524 0.00524 1.60746 A18 1.76503 0.00045 0.00000 0.00115 0.00118 1.76621 A19 2.06839 0.00012 0.00000 0.00108 0.00105 2.06944 A20 2.09050 -0.00013 0.00000 -0.00416 -0.00416 2.08634 A21 2.00024 0.00000 0.00000 -0.00249 -0.00251 1.99774 A22 2.10965 0.00165 0.00000 0.00512 0.00510 2.11475 A23 2.05491 -0.00091 0.00000 -0.00354 -0.00353 2.05137 A24 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A25 1.80444 0.00006 0.00000 0.00332 0.00329 1.80772 A26 1.61520 -0.00086 0.00000 -0.00900 -0.00899 1.60622 A27 1.75805 0.00052 0.00000 0.00396 0.00397 1.76202 A28 2.07018 0.00021 0.00000 0.00108 0.00109 2.07127 A29 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A30 1.99940 0.00006 0.00000 -0.00024 -0.00023 1.99916 D1 1.13608 -0.00077 0.00000 -0.01115 -0.01116 1.12492 D2 -1.61339 -0.00057 0.00000 -0.01152 -0.01152 -1.62491 D3 3.07017 -0.00014 0.00000 -0.00401 -0.00402 3.06615 D4 0.32070 0.00006 0.00000 -0.00438 -0.00438 0.31632 D5 -0.61754 0.00014 0.00000 -0.00280 -0.00280 -0.62034 D6 2.91618 0.00034 0.00000 -0.00318 -0.00317 2.91301 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09824 0.00003 0.00000 0.00095 0.00095 -2.09728 D9 2.16763 0.00009 0.00000 0.00272 0.00273 2.17036 D10 -2.16763 -0.00009 0.00000 -0.00272 -0.00273 -2.17036 D11 2.01732 -0.00006 0.00000 -0.00178 -0.00178 2.01554 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09824 -0.00003 0.00000 -0.00095 -0.00095 2.09728 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01732 0.00006 0.00000 0.00178 0.00178 -2.01554 D16 -1.13678 0.00087 0.00000 0.01053 0.01054 -1.12623 D17 -3.08192 0.00047 0.00000 0.00788 0.00791 -3.07401 D18 0.60163 0.00051 0.00000 0.01979 0.01980 0.62143 D19 1.61210 0.00071 0.00000 0.01143 0.01143 1.62352 D20 -0.33304 0.00031 0.00000 0.00878 0.00879 -0.32425 D21 -2.93268 0.00035 0.00000 0.02069 0.02068 -2.91200 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09275 0.00002 0.00000 0.00346 0.00346 2.09622 D24 -2.17432 0.00001 0.00000 0.00227 0.00227 -2.17205 D25 2.17432 -0.00001 0.00000 -0.00227 -0.00227 2.17205 D26 -2.01611 0.00001 0.00000 0.00119 0.00119 -2.01492 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09275 -0.00002 0.00000 -0.00346 -0.00346 -2.09622 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 1.13678 -0.00087 0.00000 -0.01053 -0.01054 1.12623 D32 -1.61210 -0.00071 0.00000 -0.01143 -0.01143 -1.62352 D33 -0.60163 -0.00051 0.00000 -0.01979 -0.01980 -0.62143 D34 2.93268 -0.00035 0.00000 -0.02069 -0.02068 2.91200 D35 3.08192 -0.00047 0.00000 -0.00788 -0.00791 3.07401 D36 0.33304 -0.00031 0.00000 -0.00878 -0.00879 0.32425 D37 -1.13608 0.00077 0.00000 0.01115 0.01116 -1.12492 D38 0.61754 -0.00014 0.00000 0.00280 0.00280 0.62034 D39 -3.07017 0.00014 0.00000 0.00401 0.00402 -3.06615 D40 1.61339 0.00057 0.00000 0.01152 0.01152 1.62491 D41 -2.91618 -0.00034 0.00000 0.00318 0.00317 -2.91301 D42 -0.32070 -0.00006 0.00000 0.00438 0.00438 -0.31632 Item Value Threshold Converged? Maximum Force 0.002208 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.030018 0.001800 NO RMS Displacement 0.007491 0.001200 NO Predicted change in Energy=-6.183795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887913 2.220670 -1.443538 2 6 0 -0.607468 0.911099 -1.788610 3 6 0 -0.671952 -0.105639 -0.852356 4 6 0 0.854285 0.382240 0.522863 5 6 0 1.393272 1.550658 0.014160 6 6 0 0.643565 2.710225 -0.063597 7 1 0 -0.762743 2.999842 -2.172351 8 1 0 0.000834 0.746065 -2.661514 9 1 0 2.242928 1.462775 -0.641272 10 1 0 -0.069700 2.916186 0.713355 11 1 0 1.063872 3.583740 -0.526477 12 1 0 -1.656188 2.409047 -0.716153 13 1 0 -0.388583 -1.103026 -1.133280 14 1 0 -1.428651 -0.055798 -0.090738 15 1 0 0.154544 0.450288 1.335801 16 1 0 1.439193 -0.518757 0.513641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383005 0.000000 3 C 2.409948 1.383649 0.000000 4 C 3.206526 2.785556 2.111552 0.000000 5 C 2.788836 2.768028 2.785556 1.383649 0.000000 6 C 2.118802 2.788836 3.206526 2.409948 1.383005 7 H 1.074218 2.129370 3.375595 4.090330 3.395492 8 H 2.108981 1.076675 2.109762 3.316776 3.121777 9 H 3.319668 3.121777 3.316776 2.109762 1.076675 10 H 2.409440 3.251061 3.456238 2.703871 2.119865 11 H 2.551161 3.395492 4.090330 3.375595 2.129370 12 H 1.074627 2.119865 2.703871 3.456238 3.251061 13 H 3.375285 2.129335 1.074243 2.548243 3.396125 14 H 2.702734 2.119433 1.074773 2.404201 3.248839 15 H 3.456254 3.248839 2.404201 1.074773 2.119433 16 H 4.092729 3.396125 2.548243 1.074243 2.129335 6 7 8 9 10 6 C 0.000000 7 H 2.551161 0.000000 8 H 3.319668 2.429371 0.000000 9 H 2.108981 3.706863 3.101941 0.000000 10 H 1.074627 2.968941 4.012997 3.048879 0.000000 11 H 1.074218 2.527125 3.706863 2.429371 1.807705 12 H 2.409440 1.807705 3.048879 4.012997 2.194910 13 H 4.092729 4.248904 2.430285 3.708134 4.434615 14 H 3.456254 3.756791 3.048819 4.011190 3.365413 15 H 2.702734 4.432694 4.011190 3.048819 2.553111 16 H 3.375285 4.944048 3.708134 2.430285 3.757057 11 12 13 14 15 11 H 0.000000 12 H 2.968941 0.000000 13 H 4.944048 3.757057 0.000000 14 H 4.432694 2.553111 1.807020 0.000000 15 H 3.756791 3.365413 2.967176 2.190352 0.000000 16 H 4.248904 4.434615 2.528731 2.967176 1.807020 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 -0.373403 1.159584 1.059401 2 6 0 -0.373403 -0.184785 1.384014 3 6 0 0.694791 -1.000693 1.055776 4 6 0 0.694791 -1.000693 -1.055776 5 6 0 -0.373403 -0.184785 -1.384014 6 6 0 -0.373403 1.159584 -1.059401 7 1 0 -1.244091 1.754702 1.263562 8 1 0 -1.326889 -0.656186 1.550971 9 1 0 -1.326889 -0.656186 -1.550971 10 1 0 0.555112 1.699246 -1.097455 11 1 0 -1.244091 1.754702 -1.263562 12 1 0 0.555112 1.699246 1.097455 13 1 0 0.641034 -2.053118 1.264365 14 1 0 1.686925 -0.589284 1.095176 15 1 0 1.686925 -0.589284 -1.095176 16 1 0 0.641034 -2.053118 -1.264365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390195 3.8090875 2.4036831 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 229.3875702086 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973815 0.000000 0.000000 -0.227340 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.602692111 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 -0.001290371 -0.001485480 -0.002295619 2 6 -0.000689276 0.001301426 0.000874804 3 6 -0.000809175 -0.000590595 -0.001034835 4 6 0.001207886 0.000054181 0.000782641 5 6 -0.001227377 0.001129416 0.000389947 6 6 0.002715416 -0.000204985 0.001313802 7 1 -0.000069318 -0.000166798 -0.000069887 8 1 -0.000387115 -0.000038946 0.000099523 9 1 -0.000063315 0.000064561 0.000391283 10 1 -0.000197741 -0.000157622 -0.000324876 11 1 0.000124623 -0.000104803 0.000104864 12 1 0.000367395 0.000023030 0.000184340 13 1 0.000052134 0.000086746 -0.000086702 14 1 0.000167029 0.000020734 -0.000067247 15 1 0.000048890 -0.000017030 -0.000173696 16 1 0.000050316 0.000086165 -0.000088341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715416 RMS 0.000779129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002301541 RMS 0.000409580 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 0.01649 0.01999 Eigenvalues --- 0.02659 0.04134 0.04504 0.05295 0.06099 Eigenvalues --- 0.06223 0.06448 0.06604 0.06645 0.07200 Eigenvalues --- 0.07866 0.08198 0.08272 0.08325 0.08654 Eigenvalues --- 0.09778 0.09973 0.14863 0.14865 0.15994 Eigenvalues --- 0.16143 0.19254 0.30448 0.34422 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34470 0.34597 0.38233 0.38468 0.40673 Eigenvalues --- 0.41588 0.493731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58180 -0.57384 -0.17044 -0.17044 0.16920 R5 D17 D35 D42 D4 1 0.16920 -0.13406 0.13406 0.13063 -0.13063 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05302 -0.17044 0.00114 -0.23345 2 R2 -0.58403 0.58180 0.00000 0.00587 3 R3 0.00403 0.00479 0.00000 0.01392 4 R4 0.00294 0.00423 0.00054 0.01649 5 R5 -0.05323 0.16920 0.00000 0.01999 6 R6 -0.00005 -0.02287 0.00007 0.02659 7 R7 0.58182 -0.57384 0.00000 0.04134 8 R8 -0.00415 0.00641 0.00061 0.04504 9 R9 -0.00306 0.00301 0.00000 0.05295 10 R10 -0.05323 0.16920 -0.00020 0.06099 11 R11 -0.00306 0.00301 0.00000 0.06223 12 R12 -0.00415 0.00641 0.00000 0.06448 13 R13 0.05302 -0.17044 0.00023 0.06604 14 R14 -0.00005 -0.02287 0.00000 0.06645 15 R15 0.00294 0.00423 -0.00005 0.07200 16 R16 0.00403 0.00479 0.00000 0.07866 17 A1 0.11048 -0.10882 0.00007 0.08198 18 A2 -0.04494 0.03525 0.00000 0.08272 19 A3 -0.01559 0.02714 0.00024 0.08325 20 A4 0.04283 -0.00545 0.00000 0.08654 21 A5 0.00004 -0.02650 0.00051 0.09778 22 A6 -0.02156 0.01273 -0.00007 0.09973 23 A7 -0.00015 0.04969 0.00006 0.14863 24 A8 -0.00678 -0.02924 0.00000 0.14865 25 A9 0.00671 -0.01570 0.00000 0.15994 26 A10 -0.10912 0.08709 -0.00092 0.16143 27 A11 0.04552 -0.03572 0.00000 0.19254 28 A12 0.01608 -0.02144 0.00141 0.30448 29 A13 -0.04304 0.03624 -0.00013 0.34422 30 A14 -0.00145 0.00509 0.00000 0.34437 31 A15 0.02190 -0.01248 0.00000 0.34437 32 A16 -0.10912 0.08709 -0.00007 0.34439 33 A17 -0.00145 0.00509 0.00000 0.34441 34 A18 -0.04304 0.03624 0.00000 0.34441 35 A19 0.01608 -0.02144 -0.00016 0.34448 36 A20 0.04552 -0.03572 -0.00019 0.34470 37 A21 0.02190 -0.01248 0.00000 0.34597 38 A22 -0.00015 0.04969 -0.00104 0.38233 39 A23 0.00671 -0.01570 0.00000 0.38468 40 A24 -0.00678 -0.02924 0.00000 0.40673 41 A25 0.11048 -0.10882 -0.00091 0.41588 42 A26 0.00004 -0.02650 -0.00275 0.49373 43 A27 0.04283 -0.00545 0.000001000.00000 44 A28 -0.01559 0.02714 0.000001000.00000 45 A29 -0.04494 0.03525 0.000001000.00000 46 A30 -0.02156 0.01273 0.000001000.00000 47 D1 0.05453 -0.05490 0.000001000.00000 48 D2 0.05373 -0.06422 0.000001000.00000 49 D3 0.16403 -0.12130 0.000001000.00000 50 D4 0.16323 -0.13063 0.000001000.00000 51 D5 -0.00625 0.03243 0.000001000.00000 52 D6 -0.00705 0.02311 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 -0.00689 0.000001000.00000 56 D10 -0.01274 0.00689 0.000001000.00000 57 D11 -0.01650 0.00622 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 0.01650 -0.00622 0.000001000.00000 62 D16 0.05722 -0.04472 0.000001000.00000 63 D17 0.16584 -0.13406 0.000001000.00000 64 D18 -0.00407 0.00591 0.000001000.00000 65 D19 0.05512 -0.03830 0.000001000.00000 66 D20 0.16374 -0.12765 0.000001000.00000 67 D21 -0.00618 0.01232 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00370 -0.00485 0.000001000.00000 70 D24 0.01267 -0.01160 0.000001000.00000 71 D25 -0.01267 0.01160 0.000001000.00000 72 D26 -0.01637 0.00675 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 0.01637 -0.00675 0.000001000.00000 77 D31 -0.05722 0.04472 0.000001000.00000 78 D32 -0.05512 0.03830 0.000001000.00000 79 D33 0.00407 -0.00591 0.000001000.00000 80 D34 0.00618 -0.01232 0.000001000.00000 81 D35 -0.16584 0.13406 0.000001000.00000 82 D36 -0.16374 0.12765 0.000001000.00000 83 D37 -0.05453 0.05490 0.000001000.00000 84 D38 0.00625 -0.03243 0.000001000.00000 85 D39 -0.16403 0.12130 0.000001000.00000 86 D40 -0.05373 0.06422 0.000001000.00000 87 D41 0.00705 -0.02311 0.000001000.00000 88 D42 -0.16323 0.13063 0.000001000.00000 RFO step: Lambda0=5.563680970D-06 Lambda=-6.30782273D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00444749 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 ClnCor: largest displacement from symmetrization is 6.84D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61164 R2 4.00396 0.00230 0.00000 0.00831 0.00831 4.01226 R3 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R4 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R5 2.61472 -0.00010 0.00000 -0.00016 -0.00016 2.61456 R6 2.03462 -0.00029 0.00000 0.00081 0.00081 2.03543 R7 3.99026 0.00138 0.00000 0.00964 0.00964 3.99990 R8 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R9 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R10 2.61472 -0.00010 0.00000 -0.00016 -0.00016 2.61456 R11 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R12 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R13 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61164 R14 2.03462 -0.00029 0.00000 0.00081 0.00081 2.03543 R15 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R16 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 A1 1.80772 -0.00002 0.00000 0.00144 0.00144 1.80916 A2 2.08738 -0.00010 0.00000 -0.00040 -0.00041 2.08698 A3 2.07127 0.00010 0.00000 0.00023 0.00023 2.07151 A4 1.76202 0.00034 0.00000 0.00274 0.00274 1.76476 A5 1.60622 -0.00045 0.00000 -0.00409 -0.00409 1.60212 A6 1.99916 0.00007 0.00000 0.00002 0.00002 1.99918 A7 2.11475 0.00069 0.00000 -0.00014 -0.00014 2.11461 A8 2.05104 -0.00034 0.00000 0.00144 0.00144 2.05248 A9 2.05137 -0.00034 0.00000 0.00013 0.00013 2.05150 A10 1.81031 0.00004 0.00000 0.00102 0.00102 1.81132 A11 2.08634 -0.00009 0.00000 -0.00229 -0.00229 2.08404 A12 2.06944 0.00004 0.00000 0.00229 0.00228 2.07172 A13 1.76621 0.00021 0.00000 -0.00379 -0.00379 1.76242 A14 1.60746 -0.00027 0.00000 0.00319 0.00319 1.61065 A15 1.99774 0.00006 0.00000 -0.00003 -0.00003 1.99771 A16 1.81031 0.00004 0.00000 0.00102 0.00102 1.81132 A17 1.60746 -0.00027 0.00000 0.00319 0.00319 1.61065 A18 1.76621 0.00021 0.00000 -0.00379 -0.00379 1.76242 A19 2.06944 0.00004 0.00000 0.00229 0.00228 2.07172 A20 2.08634 -0.00009 0.00000 -0.00229 -0.00229 2.08404 A21 1.99774 0.00006 0.00000 -0.00003 -0.00003 1.99771 A22 2.11475 0.00069 0.00000 -0.00014 -0.00014 2.11461 A23 2.05137 -0.00034 0.00000 0.00013 0.00013 2.05150 A24 2.05104 -0.00034 0.00000 0.00144 0.00144 2.05248 A25 1.80772 -0.00002 0.00000 0.00144 0.00144 1.80916 A26 1.60622 -0.00045 0.00000 -0.00409 -0.00409 1.60212 A27 1.76202 0.00034 0.00000 0.00274 0.00274 1.76476 A28 2.07127 0.00010 0.00000 0.00023 0.00023 2.07151 A29 2.08738 -0.00010 0.00000 -0.00040 -0.00041 2.08698 A30 1.99916 0.00007 0.00000 0.00002 0.00002 1.99918 D1 1.12492 -0.00042 0.00000 -0.00237 -0.00237 1.12255 D2 -1.62491 -0.00035 0.00000 -0.00648 -0.00648 -1.63139 D3 3.06615 -0.00006 0.00000 0.00186 0.00186 3.06801 D4 0.31632 0.00000 0.00000 -0.00225 -0.00225 0.31407 D5 -0.62034 0.00010 0.00000 0.00156 0.00156 -0.61878 D6 2.91301 0.00016 0.00000 -0.00255 -0.00255 2.91046 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09728 0.00003 0.00000 0.00073 0.00073 -2.09656 D9 2.17036 0.00002 0.00000 0.00130 0.00130 2.17166 D10 -2.17036 -0.00002 0.00000 -0.00130 -0.00130 -2.17166 D11 2.01554 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 -0.00073 -0.00073 2.09656 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01554 -0.00001 0.00000 0.00057 0.00057 -2.01496 D16 -1.12623 0.00039 0.00000 0.00259 0.00259 -1.12365 D17 -3.07401 0.00014 0.00000 0.00772 0.00771 -3.06630 D18 0.62143 0.00010 0.00000 0.00779 0.00779 0.62921 D19 1.62352 0.00032 0.00000 0.00698 0.00698 1.63050 D20 -0.32425 0.00007 0.00000 0.01211 0.01211 -0.31215 D21 -2.91200 0.00004 0.00000 0.01218 0.01218 -2.89982 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09622 -0.00003 0.00000 0.00355 0.00355 2.09977 D24 -2.17205 -0.00001 0.00000 0.00376 0.00376 -2.16829 D25 2.17205 0.00001 0.00000 -0.00376 -0.00376 2.16829 D26 -2.01492 -0.00002 0.00000 -0.00021 -0.00020 -2.01512 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09622 0.00003 0.00000 -0.00355 -0.00355 -2.09977 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01492 0.00002 0.00000 0.00021 0.00020 2.01512 D31 1.12623 -0.00039 0.00000 -0.00259 -0.00259 1.12365 D32 -1.62352 -0.00032 0.00000 -0.00698 -0.00698 -1.63050 D33 -0.62143 -0.00010 0.00000 -0.00779 -0.00779 -0.62921 D34 2.91200 -0.00004 0.00000 -0.01218 -0.01218 2.89982 D35 3.07401 -0.00014 0.00000 -0.00772 -0.00771 3.06630 D36 0.32425 -0.00007 0.00000 -0.01211 -0.01211 0.31215 D37 -1.12492 0.00042 0.00000 0.00237 0.00237 -1.12255 D38 0.62034 -0.00010 0.00000 -0.00156 -0.00156 0.61878 D39 -3.06615 0.00006 0.00000 -0.00186 -0.00186 -3.06801 D40 1.62491 0.00035 0.00000 0.00648 0.00648 1.63139 D41 -2.91301 -0.00016 0.00000 0.00255 0.00255 -2.91046 D42 -0.31632 0.00000 0.00000 0.00225 0.00225 -0.31407 Item Value Threshold Converged? Maximum Force 0.002302 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.017206 0.001800 NO RMS Displacement 0.004447 0.001200 NO Predicted change in Energy=-2.879848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888825 2.220022 -1.445671 2 6 0 -0.611147 0.910811 -1.790413 3 6 0 -0.674767 -0.105111 -0.853336 4 6 0 0.855158 0.383947 0.525205 5 6 0 1.395231 1.552172 0.017437 6 6 0 0.645831 2.710592 -0.062867 7 1 0 -0.765924 2.997949 -2.175903 8 1 0 -0.008271 0.742768 -2.667030 9 1 0 2.249631 1.464532 -0.632544 10 1 0 -0.070547 2.916082 0.710944 11 1 0 1.067991 3.584181 -0.523452 12 1 0 -1.653845 2.409963 -0.715689 13 1 0 -0.386148 -1.100821 -1.134512 14 1 0 -1.433198 -0.059543 -0.093519 15 1 0 0.158617 0.449299 1.340788 16 1 0 1.439508 -0.517229 0.510498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382023 0.000000 3 C 2.408926 1.383567 0.000000 4 C 3.208894 2.791007 2.116654 0.000000 5 C 2.793496 2.775827 2.791007 1.383567 0.000000 6 C 2.123198 2.793496 3.208894 2.408926 1.382023 7 H 1.074018 2.128076 3.374385 4.093520 3.401706 8 H 2.109354 1.077105 2.110119 3.326354 3.135493 9 H 3.328941 3.135493 3.326354 2.110119 1.077105 10 H 2.409370 3.251176 3.455381 2.702432 2.118893 11 H 2.557449 3.401706 4.093520 3.374385 2.128076 12 H 1.074340 2.118893 2.702432 3.455381 3.251176 13 H 3.373055 2.127790 1.074151 2.549518 3.396862 14 H 2.705748 2.120567 1.074530 2.411655 3.257291 15 H 3.463661 3.257291 2.411655 1.074530 2.120567 16 H 4.091488 3.396862 2.549518 1.074151 2.127790 6 7 8 9 10 6 C 0.000000 7 H 2.557449 0.000000 8 H 3.328941 2.429215 0.000000 9 H 2.109354 3.718454 3.123812 0.000000 10 H 1.074340 2.970545 4.017198 3.048801 0.000000 11 H 1.074018 2.537224 3.718454 2.429215 1.807307 12 H 2.409370 1.807307 3.048801 4.017198 2.190496 13 H 4.091488 4.246015 2.426978 3.712188 4.431797 14 H 3.463661 3.758968 3.049111 4.022013 3.370211 15 H 2.705748 4.440441 4.022013 3.049111 2.556216 16 H 3.373055 4.943396 3.712188 2.426978 3.756071 11 12 13 14 15 11 H 0.000000 12 H 2.970545 0.000000 13 H 4.943396 3.756071 0.000000 14 H 4.440441 2.556216 1.806721 0.000000 15 H 3.758968 3.370211 2.970985 2.202279 0.000000 16 H 4.246015 4.431797 2.525799 2.970985 1.806721 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 -0.372938 1.159177 1.061599 2 6 0 -0.372938 -0.183770 1.387914 3 6 0 0.694069 -1.000548 1.058327 4 6 0 0.694069 -1.000548 -1.058327 5 6 0 -0.372938 -0.183770 -1.387914 6 6 0 -0.372938 1.159177 -1.061599 7 1 0 -1.242225 1.754996 1.268612 8 1 0 -1.325735 -0.655002 1.561906 9 1 0 -1.325735 -0.655002 -1.561906 10 1 0 0.555848 1.698094 -1.095248 11 1 0 -1.242225 1.754996 -1.268612 12 1 0 0.555848 1.698094 1.095248 13 1 0 0.635213 -2.053394 1.262899 14 1 0 1.687740 -0.593853 1.101139 15 1 0 1.687740 -0.593853 -1.101139 16 1 0 0.635213 -2.053394 -1.262899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430312 3.7926824 2.3975659 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 229.2488408962 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000457 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) = -231.602722995 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 -0.001558729 -0.000863149 -0.002407959 2 6 0.000021355 0.000989308 0.000883610 3 6 -0.000037023 -0.001067075 -0.000829012 4 6 0.001138591 -0.000691276 0.000230277 5 6 -0.001163317 0.000610615 -0.000183840 6 6 0.002625365 0.000474344 0.001362126 7 1 0.000068488 0.000075386 -0.000047823 8 1 -0.000315698 0.000156410 0.000527938 9 1 -0.000535125 0.000086268 0.000330224 10 1 -0.000332734 -0.000129698 -0.000204127 11 1 0.000016771 0.000058854 -0.000094423 12 1 0.000250443 0.000056721 0.000321345 13 1 -0.000229159 -0.000121876 -0.000082494 14 1 0.000352905 0.000311590 0.000330196 15 1 -0.000430796 0.000061072 -0.000375959 16 1 0.000128663 -0.000007494 0.000239922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625365 RMS 0.000751380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001702875 RMS 0.000357584 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 --- -0.23454 0.00585 0.01324 0.01390 0.01996 Eigenvalues --- 0.02833 0.04029 0.04137 0.05295 0.06221 Eigenvalues --- 0.06254 0.06446 0.06633 0.06649 0.07374 Eigenvalues --- 0.07867 0.08209 0.08277 0.08318 0.08658 Eigenvalues --- 0.09752 0.10034 0.14885 0.14886 0.16008 Eigenvalues --- 0.16308 0.19256 0.29423 0.34423 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34477 0.34597 0.37825 0.38488 0.40682 Eigenvalues --- 0.41511 0.475931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60681 -0.54924 -0.17430 -0.17430 0.17105 R5 D4 D42 D3 D39 1 0.17105 -0.14355 0.14355 -0.11666 0.11666 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05306 -0.17430 0.00162 -0.23454 2 R2 -0.58351 0.60681 0.00000 0.00585 3 R3 0.00406 0.00428 0.00031 0.01324 4 R4 0.00297 0.00313 0.00000 0.01390 5 R5 -0.05317 0.17105 0.00000 0.01996 6 R6 -0.00002 -0.02165 0.00046 0.02833 7 R7 0.58241 -0.54924 0.00018 0.04029 8 R8 -0.00412 0.00668 0.00000 0.04137 9 R9 -0.00304 0.00294 0.00000 0.05295 10 R10 -0.05317 0.17105 0.00000 0.06221 11 R11 -0.00304 0.00294 0.00011 0.06254 12 R12 -0.00412 0.00668 0.00000 0.06446 13 R13 0.05306 -0.17430 0.00005 0.06633 14 R14 -0.00002 -0.02165 0.00000 0.06649 15 R15 0.00297 0.00313 0.00021 0.07374 16 R16 0.00406 0.00428 0.00000 0.07867 17 A1 0.11019 -0.10420 -0.00004 0.08209 18 A2 -0.04522 0.03532 0.00000 0.08277 19 A3 -0.01542 0.02885 -0.00034 0.08318 20 A4 0.04285 0.00546 0.00000 0.08658 21 A5 0.00034 -0.04688 0.00004 0.09752 22 A6 -0.02150 0.01298 -0.00019 0.10034 23 A7 -0.00003 0.05516 0.00000 0.14885 24 A8 -0.00678 -0.02560 -0.00003 0.14886 25 A9 0.00671 -0.01855 0.00000 0.16008 26 A10 -0.10953 0.09124 -0.00023 0.16308 27 A11 0.04524 -0.04589 0.00000 0.19256 28 A12 0.01636 -0.01225 0.00163 0.29423 29 A13 -0.04326 0.02280 0.00006 0.34423 30 A14 -0.00085 0.02101 0.00000 0.34437 31 A15 0.02192 -0.01426 0.00000 0.34437 32 A16 -0.10953 0.09124 0.00000 0.34439 33 A17 -0.00085 0.02101 0.00000 0.34441 34 A18 -0.04326 0.02280 0.00000 0.34441 35 A19 0.01636 -0.01225 -0.00001 0.34448 36 A20 0.04524 -0.04589 0.00011 0.34477 37 A21 0.02192 -0.01426 0.00000 0.34597 38 A22 -0.00003 0.05516 -0.00176 0.37825 39 A23 0.00671 -0.01855 0.00000 0.38488 40 A24 -0.00678 -0.02560 0.00000 0.40682 41 A25 0.11019 -0.10420 0.00002 0.41511 42 A26 0.00034 -0.04688 -0.00150 0.47593 43 A27 0.04285 0.00546 0.000001000.00000 44 A28 -0.01542 0.02885 0.000001000.00000 45 A29 -0.04522 0.03532 0.000001000.00000 46 A30 -0.02150 0.01298 0.000001000.00000 47 D1 0.05517 -0.06707 0.000001000.00000 48 D2 0.05404 -0.09396 0.000001000.00000 49 D3 0.16445 -0.11666 0.000001000.00000 50 D4 0.16333 -0.14355 0.000001000.00000 51 D5 -0.00578 0.04110 0.000001000.00000 52 D6 -0.00690 0.01421 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00353 0.00236 0.000001000.00000 55 D9 0.01298 -0.00077 0.000001000.00000 56 D10 -0.01298 0.00077 0.000001000.00000 57 D11 -0.01651 0.00314 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00353 -0.00236 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01651 -0.00314 0.000001000.00000 62 D16 0.05653 -0.03221 0.000001000.00000 63 D17 0.16529 -0.10236 0.000001000.00000 64 D18 -0.00468 0.04348 0.000001000.00000 65 D19 0.05478 -0.00685 0.000001000.00000 66 D20 0.16354 -0.07700 0.000001000.00000 67 D21 -0.00643 0.06884 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00390 0.01093 0.000001000.00000 70 D24 0.01253 0.00430 0.000001000.00000 71 D25 -0.01253 -0.00430 0.000001000.00000 72 D26 -0.01643 0.00663 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00390 -0.01093 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01643 -0.00663 0.000001000.00000 77 D31 -0.05653 0.03221 0.000001000.00000 78 D32 -0.05478 0.00685 0.000001000.00000 79 D33 0.00468 -0.04348 0.000001000.00000 80 D34 0.00643 -0.06884 0.000001000.00000 81 D35 -0.16529 0.10236 0.000001000.00000 82 D36 -0.16354 0.07700 0.000001000.00000 83 D37 -0.05517 0.06707 0.000001000.00000 84 D38 0.00578 -0.04110 0.000001000.00000 85 D39 -0.16445 0.11666 0.000001000.00000 86 D40 -0.05404 0.09396 0.000001000.00000 87 D41 0.00690 -0.01421 0.000001000.00000 88 D42 -0.16333 0.14355 0.000001000.00000 RFO step: Lambda0=1.118563379D-05 Lambda=-4.06965432D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209168 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 ClnCor: largest displacement from symmetrization is 2.39D-08 for atom 12. 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 2.61241 R2 4.01226 0.00170 0.00000 0.00216 0.00216 4.01443 R3 2.02960 0.00009 0.00000 0.00016 0.00016 2.02977 R4 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R5 2.61456 0.00032 0.00000 -0.00091 -0.00091 2.61365 R6 2.03543 -0.00063 0.00000 -0.00083 -0.00083 2.03460 R7 3.99990 0.00030 0.00000 0.01258 0.01258 4.01248 R8 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R9 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R10 2.61456 0.00032 0.00000 -0.00091 -0.00091 2.61365 R11 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R12 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R13 2.61164 -0.00057 0.00000 0.00077 0.00077 2.61241 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 0.00016 0.00016 2.02977 A1 1.80916 -0.00031 0.00000 -0.00175 -0.00175 1.80742 A2 2.08698 0.00006 0.00000 0.00125 0.00125 2.08823 A3 2.07151 0.00010 0.00000 0.00034 0.00034 2.07184 A4 1.76476 0.00026 0.00000 0.00061 0.00061 1.76537 A5 1.60212 -0.00031 0.00000 -0.00307 -0.00307 1.59905 A6 1.99918 0.00003 0.00000 0.00055 0.00055 1.99973 A7 2.11461 0.00120 0.00000 0.00415 0.00415 2.11876 A8 2.05248 -0.00057 0.00000 -0.00023 -0.00024 2.05223 A9 2.05150 -0.00057 0.00000 -0.00098 -0.00099 2.05051 A10 1.81132 -0.00012 0.00000 -0.00365 -0.00364 1.80768 A11 2.08404 0.00005 0.00000 0.00132 0.00130 2.08535 A12 2.07172 0.00001 0.00000 0.00176 0.00174 2.07347 A13 1.76242 0.00029 0.00000 -0.00271 -0.00271 1.75970 A14 1.61065 -0.00038 0.00000 -0.00165 -0.00165 1.60900 A15 1.99771 0.00005 0.00000 0.00125 0.00124 1.99895 A16 1.81132 -0.00012 0.00000 -0.00365 -0.00364 1.80768 A17 1.61065 -0.00038 0.00000 -0.00165 -0.00165 1.60900 A18 1.76242 0.00029 0.00000 -0.00271 -0.00271 1.75970 A19 2.07172 0.00001 0.00000 0.00176 0.00174 2.07347 A20 2.08404 0.00005 0.00000 0.00132 0.00130 2.08535 A21 1.99771 0.00005 0.00000 0.00125 0.00124 1.99895 A22 2.11461 0.00120 0.00000 0.00415 0.00415 2.11876 A23 2.05150 -0.00057 0.00000 -0.00098 -0.00099 2.05051 A24 2.05248 -0.00057 0.00000 -0.00023 -0.00024 2.05223 A25 1.80916 -0.00031 0.00000 -0.00175 -0.00175 1.80742 A26 1.60212 -0.00031 0.00000 -0.00307 -0.00307 1.59905 A27 1.76476 0.00026 0.00000 0.00061 0.00061 1.76537 A28 2.07151 0.00010 0.00000 0.00034 0.00034 2.07184 A29 2.08698 0.00006 0.00000 0.00125 0.00125 2.08823 A30 1.99918 0.00003 0.00000 0.00055 0.00055 1.99973 D1 1.12255 -0.00028 0.00000 0.00378 0.00378 1.12633 D2 -1.63139 -0.00031 0.00000 -0.00442 -0.00442 -1.63582 D3 3.06801 -0.00015 0.00000 0.00392 0.00392 3.07193 D4 0.31407 -0.00018 0.00000 -0.00428 -0.00429 0.30978 D5 -0.61878 0.00024 0.00000 0.00836 0.00836 -0.61043 D6 2.91046 0.00020 0.00000 0.00016 0.00015 2.91061 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 0.00094 0.00094 2.17260 D10 -2.17166 -0.00005 0.00000 -0.00094 -0.00094 -2.17260 D11 2.01496 -0.00001 0.00000 -0.00007 -0.00007 2.01489 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09656 -0.00004 0.00000 -0.00087 -0.00087 2.09569 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01496 0.00001 0.00000 0.00007 0.00007 -2.01489 D16 -1.12365 0.00018 0.00000 -0.00281 -0.00282 -1.12646 D17 -3.06630 -0.00012 0.00000 0.00248 0.00248 -3.06382 D18 0.62921 -0.00034 0.00000 -0.00636 -0.00636 0.62285 D19 1.63050 0.00021 0.00000 0.00554 0.00554 1.63604 D20 -0.31215 -0.00009 0.00000 0.01083 0.01084 -0.30131 D21 -2.89982 -0.00031 0.00000 0.00199 0.00199 -2.89783 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 -2.01512 0.00000 0.00000 -0.00053 -0.00053 -2.01565 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09977 0.00013 0.00000 -0.00064 -0.00064 -2.10041 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01512 0.00000 0.00000 0.00053 0.00053 2.01565 D31 1.12365 -0.00018 0.00000 0.00281 0.00282 1.12646 D32 -1.63050 -0.00021 0.00000 -0.00554 -0.00554 -1.63604 D33 -0.62921 0.00034 0.00000 0.00636 0.00636 -0.62285 D34 2.89982 0.00031 0.00000 -0.00199 -0.00199 2.89783 D35 3.06630 0.00012 0.00000 -0.00248 -0.00248 3.06382 D36 0.31215 0.00009 0.00000 -0.01083 -0.01084 0.30131 D37 -1.12255 0.00028 0.00000 -0.00378 -0.00378 -1.12633 D38 0.61878 -0.00024 0.00000 -0.00836 -0.00836 0.61043 D39 -3.06801 0.00015 0.00000 -0.00392 -0.00392 -3.07193 D40 1.63139 0.00031 0.00000 0.00442 0.00442 1.63582 D41 -2.91046 -0.00020 0.00000 -0.00016 -0.00015 -2.91061 D42 -0.31407 0.00018 0.00000 0.00428 0.00429 -0.30978 Item Value Threshold Converged? Maximum Force 0.001703 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.005311 0.001800 NO RMS Displacement 0.002093 0.001200 NO Predicted change in Energy=-1.478406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889113 2.221412 -1.446722 2 6 0 -0.610503 0.911247 -1.788707 3 6 0 -0.677281 -0.106926 -0.855012 4 6 0 0.857455 0.383670 0.527865 5 6 0 1.393450 1.551833 0.016958 6 6 0 0.646369 2.712247 -0.063173 7 1 0 -0.766411 2.998892 -2.177593 8 1 0 -0.010510 0.741915 -2.666512 9 1 0 2.249529 1.464362 -0.630100 10 1 0 -0.072503 2.917518 0.708424 11 1 0 1.069289 3.585694 -0.523533 12 1 0 -1.651865 2.412657 -0.714662 13 1 0 -0.385258 -1.101787 -1.135889 14 1 0 -1.434254 -0.062353 -0.093744 15 1 0 0.159815 0.447209 1.342594 16 1 0 1.441087 -0.517976 0.509741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382429 0.000000 3 C 2.411670 1.383084 0.000000 4 C 3.213533 2.792802 2.123311 0.000000 5 C 2.792990 2.772473 2.792802 1.383084 0.000000 6 C 2.124343 2.792990 3.213533 2.411670 1.382429 7 H 1.074106 2.129272 3.376873 4.098271 3.402210 8 H 2.109205 1.076665 2.108707 3.329527 3.134978 9 H 3.330326 3.134978 3.329527 2.108707 1.076665 10 H 2.407503 3.248112 3.457940 2.705145 2.119490 11 H 2.559079 3.402210 4.098271 3.376873 2.129272 12 H 1.074373 2.119490 2.705145 3.457940 3.248112 13 H 3.375521 2.128195 1.074207 2.553233 3.396257 14 H 2.709855 2.121170 1.074487 2.416044 3.257878 15 H 3.468189 3.257878 2.416044 1.074487 2.121170 16 H 4.094121 3.396257 2.553233 1.074207 2.128195 6 7 8 9 10 6 C 0.000000 7 H 2.559079 0.000000 8 H 3.330326 2.429891 0.000000 9 H 2.109205 3.720942 3.126768 0.000000 10 H 1.074373 2.969381 4.015879 3.048794 0.000000 11 H 1.074106 2.539694 3.720942 2.429891 1.807725 12 H 2.407503 1.807725 3.048794 4.015879 2.185050 13 H 4.094121 4.248058 2.425382 3.712552 4.433297 14 H 3.468189 3.762933 3.048447 4.023530 3.373051 15 H 2.709855 4.445301 4.023530 3.048447 2.560970 16 H 3.375521 4.946026 3.712552 2.425382 3.759394 11 12 13 14 15 11 H 0.000000 12 H 2.969381 0.000000 13 H 4.946026 3.759394 0.000000 14 H 4.445301 2.560970 1.807452 0.000000 15 H 3.762933 3.373051 2.973109 2.205398 0.000000 16 H 4.248058 4.433297 2.526751 2.973109 1.807452 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 -0.372518 1.160813 1.062171 2 6 0 -0.372518 -0.183096 1.386236 3 6 0 0.693360 -1.002531 1.061656 4 6 0 0.693360 -1.002531 -1.061656 5 6 0 -0.372518 -0.183096 -1.386236 6 6 0 -0.372518 1.160813 -1.062171 7 1 0 -1.241211 1.757427 1.269847 8 1 0 -1.324783 -0.653221 1.563384 9 1 0 -1.324783 -0.653221 -1.563384 10 1 0 0.556847 1.698991 -1.092525 11 1 0 -1.241211 1.757427 -1.269847 12 1 0 0.556847 1.698991 1.092525 13 1 0 0.631051 -2.055786 1.263376 14 1 0 1.688157 -0.598530 1.102699 15 1 0 1.688157 -0.598530 -1.102699 16 1 0 0.631051 -2.055786 -1.263376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358583 3.7905501 2.3941515 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 229.1574218775 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000621 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) = -231.602740521 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 -0.000940679 -0.000977621 -0.001425632 2 6 -0.000908297 0.000314782 0.000423830 3 6 -0.000065943 -0.000327425 -0.001041161 4 6 0.001092576 0.000042908 0.000002725 5 6 -0.000463403 0.000456997 0.000824702 6 6 0.001710995 -0.000129983 0.000963663 7 1 0.000054221 -0.000117269 -0.000055865 8 1 0.000076596 0.000232609 0.000356858 9 1 -0.000417114 0.000074789 -0.000088000 10 1 -0.000034808 -0.000031924 -0.000030975 11 1 0.000089332 -0.000106045 -0.000024228 12 1 0.000041389 -0.000007567 0.000037682 13 1 -0.000373840 0.000005225 -0.000182733 14 1 0.000439417 0.000341152 0.000375834 15 1 -0.000487521 0.000044846 -0.000459385 16 1 0.000187079 0.000184529 0.000322685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710995 RMS 0.000540315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001583090 RMS 0.000298456 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 --- -0.22795 0.00585 0.00817 0.01394 0.01872 Eigenvalues --- 0.01989 0.04100 0.04115 0.05289 0.06233 Eigenvalues --- 0.06249 0.06436 0.06630 0.06846 0.07365 Eigenvalues --- 0.07866 0.08200 0.08273 0.08338 0.08659 Eigenvalues --- 0.09717 0.10054 0.14934 0.14943 0.15964 Eigenvalues --- 0.17060 0.19256 0.28358 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34451 Eigenvalues --- 0.34487 0.34597 0.37216 0.38484 0.40688 Eigenvalues --- 0.41554 0.471731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.64544 -0.50236 -0.17488 -0.17488 0.16990 R5 D4 D42 A25 A1 1 0.16990 -0.15379 0.15379 -0.11701 -0.11701 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 -0.17488 0.00095 -0.22795 2 R2 -0.58272 0.64544 0.00000 0.00585 3 R3 0.00411 0.00375 0.00048 0.00817 4 R4 0.00302 0.00245 0.00000 0.01394 5 R5 -0.05308 0.16990 -0.00044 0.01872 6 R6 0.00001 -0.02093 0.00000 0.01989 7 R7 0.58330 -0.50236 0.00009 0.04100 8 R8 -0.00408 0.00642 0.00000 0.04115 9 R9 -0.00299 0.00239 0.00000 0.05289 10 R10 -0.05308 0.16990 0.00000 0.06233 11 R11 -0.00299 0.00239 -0.00007 0.06249 12 R12 -0.00408 0.00642 0.00000 0.06436 13 R13 0.05315 -0.17488 0.00000 0.06630 14 R14 0.00001 -0.02093 -0.00020 0.06846 15 R15 0.00302 0.00245 -0.00011 0.07365 16 R16 0.00411 0.00375 0.00000 0.07866 17 A1 0.10966 -0.11701 -0.00017 0.08200 18 A2 -0.04504 0.04161 0.00000 0.08273 19 A3 -0.01508 0.03181 0.00029 0.08338 20 A4 0.04290 -0.00008 0.00000 0.08659 21 A5 0.00073 -0.05820 0.00008 0.09717 22 A6 -0.02129 0.01854 0.00009 0.10054 23 A7 0.00009 0.06008 0.00000 0.14934 24 A8 -0.00680 -0.02314 -0.00004 0.14943 25 A9 0.00677 -0.01836 0.00000 0.15964 26 A10 -0.11005 0.07710 -0.00093 0.17060 27 A11 0.04466 -0.04236 0.00000 0.19256 28 A12 0.01586 -0.00235 0.00108 0.28358 29 A13 -0.04323 0.00490 -0.00003 0.34424 30 A14 -0.00014 0.01890 0.00000 0.34437 31 A15 0.02159 -0.00818 0.00000 0.34437 32 A16 -0.11005 0.07710 0.00001 0.34440 33 A17 -0.00014 0.01890 0.00000 0.34441 34 A18 -0.04323 0.00490 0.00000 0.34441 35 A19 0.01586 -0.00235 0.00004 0.34451 36 A20 0.04466 -0.04236 -0.00008 0.34487 37 A21 0.02159 -0.00818 0.00000 0.34597 38 A22 0.00009 0.06008 -0.00069 0.37216 39 A23 0.00677 -0.01836 0.00000 0.38484 40 A24 -0.00680 -0.02314 0.00000 0.40688 41 A25 0.10966 -0.11701 -0.00026 0.41554 42 A26 0.00073 -0.05820 -0.00193 0.47173 43 A27 0.04290 -0.00008 0.000001000.00000 44 A28 -0.01508 0.03181 0.000001000.00000 45 A29 -0.04504 0.04161 0.000001000.00000 46 A30 -0.02129 0.01854 0.000001000.00000 47 D1 0.05602 -0.04101 0.000001000.00000 48 D2 0.05443 -0.09112 0.000001000.00000 49 D3 0.16527 -0.10367 0.000001000.00000 50 D4 0.16367 -0.15379 0.000001000.00000 51 D5 -0.00510 0.08717 0.000001000.00000 52 D6 -0.00669 0.03706 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00338 0.00415 0.000001000.00000 55 D9 0.01294 -0.00139 0.000001000.00000 56 D10 -0.01294 0.00139 0.000001000.00000 57 D11 -0.01633 0.00555 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00338 -0.00415 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01633 -0.00555 0.000001000.00000 62 D16 0.05530 -0.05734 0.000001000.00000 63 D17 0.16465 -0.09711 0.000001000.00000 64 D18 -0.00567 0.01082 0.000001000.00000 65 D19 0.05408 -0.00828 0.000001000.00000 66 D20 0.16343 -0.04806 0.000001000.00000 67 D21 -0.00689 0.05987 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00389 0.01756 0.000001000.00000 70 D24 0.01247 0.01416 0.000001000.00000 71 D25 -0.01247 -0.01416 0.000001000.00000 72 D26 -0.01636 0.00340 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00389 -0.01756 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01636 -0.00340 0.000001000.00000 77 D31 -0.05530 0.05734 0.000001000.00000 78 D32 -0.05408 0.00828 0.000001000.00000 79 D33 0.00567 -0.01082 0.000001000.00000 80 D34 0.00689 -0.05987 0.000001000.00000 81 D35 -0.16465 0.09711 0.000001000.00000 82 D36 -0.16343 0.04806 0.000001000.00000 83 D37 -0.05602 0.04101 0.000001000.00000 84 D38 0.00510 -0.08717 0.000001000.00000 85 D39 -0.16527 0.10367 0.000001000.00000 86 D40 -0.05443 0.09112 0.000001000.00000 87 D41 0.00669 -0.03706 0.000001000.00000 88 D42 -0.16367 0.15379 0.000001000.00000 RFO step: Lambda0=3.946844300D-06 Lambda=-5.97861782D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00428671 RMS(Int)= 0.00002600 Iteration 2 RMS(Cart)= 0.00001861 RMS(Int)= 0.00002012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002012 ClnCor: largest displacement from symmetrization is 4.15D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61241 -0.00086 0.00000 -0.00154 -0.00154 2.61087 R2 4.01443 0.00158 0.00000 0.01905 0.01905 4.03348 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 2.61365 -0.00041 0.00000 -0.00389 -0.00389 2.60976 R6 2.03460 -0.00028 0.00000 0.00031 0.00031 2.03491 R7 4.01248 0.00074 0.00000 0.03307 0.03307 4.04555 R8 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R9 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03012 R10 2.61365 -0.00041 0.00000 -0.00389 -0.00389 2.60976 R11 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03012 R12 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R13 2.61241 -0.00086 0.00000 -0.00154 -0.00154 2.61087 R14 2.03460 -0.00028 0.00000 0.00031 0.00031 2.03491 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 1.80742 -0.00001 0.00000 -0.00181 -0.00181 1.80561 A2 2.08823 -0.00009 0.00000 0.00017 0.00017 2.08840 A3 2.07184 0.00004 0.00000 0.00081 0.00080 2.07264 A4 1.76537 0.00020 0.00000 -0.00029 -0.00029 1.76508 A5 1.59905 -0.00019 0.00000 -0.00332 -0.00332 1.59573 A6 1.99973 0.00006 0.00000 0.00188 0.00187 2.00160 A7 2.11876 0.00037 0.00000 0.00020 0.00017 2.11892 A8 2.05223 -0.00025 0.00000 0.00178 0.00175 2.05398 A9 2.05051 -0.00015 0.00000 0.00255 0.00252 2.05302 A10 1.80768 0.00011 0.00000 -0.00435 -0.00435 1.80333 A11 2.08535 -0.00007 0.00000 0.00095 0.00089 2.08624 A12 2.07347 0.00003 0.00000 0.00491 0.00484 2.07831 A13 1.75970 0.00031 0.00000 -0.00583 -0.00583 1.75388 A14 1.60900 -0.00052 0.00000 -0.00892 -0.00890 1.60010 A15 1.99895 0.00009 0.00000 0.00422 0.00414 2.00309 A16 1.80768 0.00011 0.00000 -0.00435 -0.00435 1.80333 A17 1.60900 -0.00052 0.00000 -0.00892 -0.00890 1.60010 A18 1.75970 0.00031 0.00000 -0.00583 -0.00583 1.75388 A19 2.07347 0.00003 0.00000 0.00491 0.00484 2.07831 A20 2.08535 -0.00007 0.00000 0.00095 0.00089 2.08624 A21 1.99895 0.00009 0.00000 0.00422 0.00414 2.00309 A22 2.11876 0.00037 0.00000 0.00020 0.00017 2.11892 A23 2.05051 -0.00015 0.00000 0.00255 0.00252 2.05302 A24 2.05223 -0.00025 0.00000 0.00178 0.00175 2.05398 A25 1.80742 -0.00001 0.00000 -0.00181 -0.00181 1.80561 A26 1.59905 -0.00019 0.00000 -0.00332 -0.00332 1.59573 A27 1.76537 0.00020 0.00000 -0.00029 -0.00029 1.76508 A28 2.07184 0.00004 0.00000 0.00081 0.00080 2.07264 A29 2.08823 -0.00009 0.00000 0.00017 0.00017 2.08840 A30 1.99973 0.00006 0.00000 0.00188 0.00187 2.00160 D1 1.12633 -0.00035 0.00000 0.00698 0.00697 1.13330 D2 -1.63582 -0.00019 0.00000 -0.00692 -0.00692 -1.64274 D3 3.07193 -0.00015 0.00000 0.00542 0.00541 3.07734 D4 0.30978 0.00000 0.00000 -0.00848 -0.00848 0.30131 D5 -0.61043 -0.00013 0.00000 0.01173 0.01174 -0.59869 D6 2.91061 0.00003 0.00000 -0.00216 -0.00216 2.90846 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09569 0.00002 0.00000 0.00045 0.00045 -2.09524 D9 2.17260 -0.00002 0.00000 -0.00067 -0.00067 2.17194 D10 -2.17260 0.00002 0.00000 0.00067 0.00067 -2.17194 D11 2.01489 0.00004 0.00000 0.00112 0.00112 2.01601 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09569 -0.00002 0.00000 -0.00045 -0.00045 2.09524 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01489 -0.00004 0.00000 -0.00112 -0.00112 -2.01601 D16 -1.12646 0.00028 0.00000 -0.00569 -0.00568 -1.13215 D17 -3.06382 -0.00015 0.00000 0.00415 0.00416 -3.05966 D18 0.62285 -0.00026 0.00000 -0.01725 -0.01728 0.60557 D19 1.63604 0.00011 0.00000 0.00803 0.00804 1.64408 D20 -0.30131 -0.00032 0.00000 0.01787 0.01788 -0.28343 D21 -2.89783 -0.00043 0.00000 -0.00353 -0.00355 -2.90138 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10041 -0.00011 0.00000 0.00163 0.00163 2.10204 D24 -2.16712 -0.00010 0.00000 0.00313 0.00314 -2.16399 D25 2.16712 0.00010 0.00000 -0.00313 -0.00314 2.16399 D26 -2.01565 -0.00001 0.00000 -0.00150 -0.00151 -2.01716 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10041 0.00011 0.00000 -0.00163 -0.00163 -2.10204 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01565 0.00001 0.00000 0.00150 0.00151 2.01716 D31 1.12646 -0.00028 0.00000 0.00569 0.00568 1.13215 D32 -1.63604 -0.00011 0.00000 -0.00803 -0.00804 -1.64408 D33 -0.62285 0.00026 0.00000 0.01725 0.01728 -0.60557 D34 2.89783 0.00043 0.00000 0.00353 0.00355 2.90138 D35 3.06382 0.00015 0.00000 -0.00415 -0.00416 3.05966 D36 0.30131 0.00032 0.00000 -0.01787 -0.01788 0.28343 D37 -1.12633 0.00035 0.00000 -0.00698 -0.00697 -1.13330 D38 0.61043 0.00013 0.00000 -0.01173 -0.01174 0.59869 D39 -3.07193 0.00015 0.00000 -0.00542 -0.00541 -3.07734 D40 1.63582 0.00019 0.00000 0.00692 0.00692 1.64274 D41 -2.91061 -0.00003 0.00000 0.00216 0.00216 -2.90846 D42 -0.30978 0.00000 0.00000 0.00848 0.00848 -0.30131 Item Value Threshold Converged? Maximum Force 0.001583 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.013338 0.001800 NO RMS Displacement 0.004291 0.001200 NO Predicted change in Energy=-2.803716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892609 2.219346 -1.449850 2 6 0 -0.611469 0.910372 -1.791039 3 6 0 -0.684339 -0.107419 -0.860439 4 6 0 0.863046 0.387220 0.533836 5 6 0 1.395982 1.552077 0.017778 6 6 0 0.650161 2.712510 -0.059734 7 1 0 -0.769868 2.996922 -2.180254 8 1 0 -0.016323 0.739787 -2.672095 9 1 0 2.255757 1.466083 -0.624834 10 1 0 -0.071255 2.915554 0.709992 11 1 0 1.072607 3.585890 -0.520088 12 1 0 -1.652741 2.410014 -0.715008 13 1 0 -0.386753 -1.101087 -1.138374 14 1 0 -1.434522 -0.060368 -0.092895 15 1 0 0.158364 0.448816 1.342377 16 1 0 1.443259 -0.516103 0.510562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381615 0.000000 3 C 2.409277 1.381024 0.000000 4 C 3.220872 2.802307 2.140811 0.000000 5 C 2.799433 2.777312 2.802307 1.381024 0.000000 6 C 2.134426 2.799433 3.220872 2.409277 1.381615 7 H 1.073862 2.128442 3.374338 4.104051 3.407320 8 H 2.109705 1.076827 2.108578 3.342990 3.144811 9 H 3.340698 3.144811 3.342990 2.108578 1.076827 10 H 2.413348 3.250807 3.461285 2.701189 2.119201 11 H 2.567874 3.407320 4.104051 3.374338 2.128442 12 H 1.074312 2.119201 2.701189 3.461285 3.250807 13 H 3.373156 2.126603 1.073863 2.563853 3.399133 14 H 2.707783 2.122132 1.074295 2.423210 3.259444 15 H 3.469272 3.259444 2.423210 1.074295 2.122132 16 H 4.096605 3.399133 2.563853 1.073863 2.126603 6 7 8 9 10 6 C 0.000000 7 H 2.567874 0.000000 8 H 3.340698 2.429896 0.000000 9 H 2.109705 3.730577 3.143426 0.000000 10 H 1.074312 2.974593 4.021877 3.049214 0.000000 11 H 1.073862 2.549068 3.730577 2.429896 1.808554 12 H 2.413348 1.808554 3.049214 4.021877 2.187989 13 H 4.096605 4.245700 2.424528 3.719804 4.432764 14 H 3.469272 3.761097 3.050214 4.028792 3.370346 15 H 2.707783 4.445603 4.028792 3.050214 2.556840 16 H 3.373156 4.947703 3.719804 2.424528 3.756301 11 12 13 14 15 11 H 0.000000 12 H 2.974593 0.000000 13 H 4.947703 3.756301 0.000000 14 H 4.445603 2.556840 1.809404 0.000000 15 H 3.761097 3.370346 2.975480 2.203761 0.000000 16 H 4.245700 4.432764 2.531825 2.975480 1.809404 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 0.179345 1.204853 1.067213 2 6 0 -0.416128 0.000300 1.388656 3 6 0 0.179345 -1.204422 1.070405 4 6 0 0.179345 -1.204422 -1.070405 5 6 0 -0.416128 0.000300 -1.388656 6 6 0 0.179345 1.204853 -1.067213 7 1 0 -0.335522 2.124152 1.274534 8 1 0 -1.477282 -0.000104 1.571713 9 1 0 -1.477282 -0.000104 -1.571713 10 1 0 1.251032 1.274963 -1.093995 11 1 0 -0.335522 2.124152 -1.274534 12 1 0 1.251032 1.274963 1.093995 13 1 0 -0.343981 -2.121531 1.265913 14 1 0 1.250383 -1.281864 1.101880 15 1 0 1.250383 -1.281864 -1.101880 16 1 0 -0.343981 -2.121531 -1.265913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417067 3.7624553 2.3853498 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 228.9415961099 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973893 0.000000 0.000000 0.227009 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) = -231.602761879 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000330415 0.000848353 -0.000118096 2 6 -0.001237466 -0.000803517 0.000321837 3 6 0.000674594 -0.000623799 -0.001143070 4 6 0.001254274 -0.000438498 -0.000620749 5 6 0.000020924 -0.000401258 0.001455711 6 6 -0.000187004 0.000682954 -0.000584318 7 1 -0.000058493 0.000084451 -0.000064659 8 1 0.000228639 0.000260806 0.000713045 9 1 -0.000768708 -0.000058007 -0.000185616 10 1 0.000120511 0.000088384 0.000039711 11 1 0.000035295 0.000114431 0.000019849 12 1 -0.000072319 0.000026744 -0.000134039 13 1 -0.000678089 -0.000273070 -0.000113903 14 1 0.000372729 0.000339384 0.000142432 15 1 -0.000264189 0.000135786 -0.000431464 16 1 0.000228887 0.000016855 0.000703330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455711 RMS 0.000530852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001084740 RMS 0.000313380 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 --- -0.22613 0.00584 0.01021 0.01400 0.01449 Eigenvalues --- 0.01979 0.04094 0.04466 0.05272 0.06256 Eigenvalues --- 0.06273 0.06418 0.06597 0.06763 0.07346 Eigenvalues --- 0.07867 0.08204 0.08277 0.08288 0.08666 Eigenvalues --- 0.09700 0.10056 0.14997 0.15011 0.15911 Eigenvalues --- 0.17268 0.19220 0.28445 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34462 Eigenvalues --- 0.34489 0.34597 0.37275 0.38512 0.40689 Eigenvalues --- 0.41796 0.472151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.52377 -0.17382 -0.17382 0.17207 R5 D4 D42 A25 A1 1 0.17207 -0.14058 0.14058 -0.11932 -0.11932 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05333 -0.17382 -0.00056 -0.22613 2 R2 -0.58141 0.63210 0.00000 0.00584 3 R3 0.00418 0.00370 -0.00003 0.01021 4 R4 0.00309 0.00236 0.00000 0.01400 5 R5 -0.05300 0.17207 -0.00030 0.01449 6 R6 0.00007 -0.02006 0.00000 0.01979 7 R7 0.58427 -0.52377 0.00000 0.04094 8 R8 -0.00401 0.00645 -0.00041 0.04466 9 R9 -0.00292 0.00253 0.00000 0.05272 10 R10 -0.05300 0.17207 0.00000 0.06256 11 R11 -0.00292 0.00253 0.00009 0.06273 12 R12 -0.00401 0.00645 0.00000 0.06418 13 R13 0.05333 -0.17382 0.00000 0.06597 14 R14 0.00007 -0.02006 0.00025 0.06763 15 R15 0.00309 0.00236 -0.00013 0.07346 16 R16 0.00418 0.00370 0.00000 0.07867 17 A1 0.10898 -0.11932 -0.00023 0.08204 18 A2 -0.04472 0.04243 0.00000 0.08277 19 A3 -0.01471 0.03078 -0.00012 0.08288 20 A4 0.04287 -0.00499 0.00000 0.08666 21 A5 0.00148 -0.05228 -0.00008 0.09700 22 A6 -0.02104 0.01854 0.00000 0.10056 23 A7 0.00025 0.05477 0.00000 0.14997 24 A8 -0.00694 -0.02394 0.00006 0.15011 25 A9 0.00697 -0.01803 0.00000 0.15911 26 A10 -0.11084 0.07673 -0.00043 0.17268 27 A11 0.04347 -0.03837 0.00000 0.19220 28 A12 0.01455 -0.00480 0.00174 0.28445 29 A13 -0.04294 0.00593 -0.00004 0.34424 30 A14 0.00082 0.01836 0.00000 0.34437 31 A15 0.02071 -0.00794 0.00000 0.34437 32 A16 -0.11084 0.07673 0.00003 0.34440 33 A17 0.00082 0.01836 0.00000 0.34441 34 A18 -0.04294 0.00593 0.00000 0.34441 35 A19 0.01455 -0.00480 -0.00023 0.34462 36 A20 0.04347 -0.03837 0.00006 0.34489 37 A21 0.02071 -0.00794 0.00000 0.34597 38 A22 0.00025 0.05477 -0.00133 0.37275 39 A23 0.00697 -0.01803 0.00000 0.38512 40 A24 -0.00694 -0.02394 0.00000 0.40689 41 A25 0.10898 -0.11932 0.00155 0.41796 42 A26 0.00148 -0.05228 -0.00069 0.47215 43 A27 0.04287 -0.00499 0.000001000.00000 44 A28 -0.01471 0.03078 0.000001000.00000 45 A29 -0.04472 0.04243 0.000001000.00000 46 A30 -0.02104 0.01854 0.000001000.00000 47 D1 0.05766 -0.03564 0.000001000.00000 48 D2 0.05541 -0.07057 0.000001000.00000 49 D3 0.16651 -0.10564 0.000001000.00000 50 D4 0.16425 -0.14058 0.000001000.00000 51 D5 -0.00404 0.08723 0.000001000.00000 52 D6 -0.00630 0.05229 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00332 0.00309 0.000001000.00000 55 D9 0.01273 -0.00331 0.000001000.00000 56 D10 -0.01273 0.00331 0.000001000.00000 57 D11 -0.01605 0.00640 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00332 -0.00309 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01605 -0.00640 0.000001000.00000 62 D16 0.05404 -0.06405 0.000001000.00000 63 D17 0.16389 -0.10676 0.000001000.00000 64 D18 -0.00706 0.00257 0.000001000.00000 65 D19 0.05351 -0.03033 0.000001000.00000 66 D20 0.16336 -0.07304 0.000001000.00000 67 D21 -0.00759 0.03629 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00379 0.01364 0.000001000.00000 70 D24 0.01240 0.01026 0.000001000.00000 71 D25 -0.01240 -0.01026 0.000001000.00000 72 D26 -0.01619 0.00339 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00379 -0.01364 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01619 -0.00339 0.000001000.00000 77 D31 -0.05404 0.06405 0.000001000.00000 78 D32 -0.05351 0.03033 0.000001000.00000 79 D33 0.00706 -0.00257 0.000001000.00000 80 D34 0.00759 -0.03629 0.000001000.00000 81 D35 -0.16389 0.10676 0.000001000.00000 82 D36 -0.16336 0.07304 0.000001000.00000 83 D37 -0.05766 0.03564 0.000001000.00000 84 D38 0.00404 -0.08723 0.000001000.00000 85 D39 -0.16651 0.10564 0.000001000.00000 86 D40 -0.05541 0.07057 0.000001000.00000 87 D41 0.00630 -0.05229 0.000001000.00000 88 D42 -0.16425 0.14058 0.000001000.00000 RFO step: Lambda0=1.365387503D-06 Lambda=-3.56854420D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258687 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 ClnCor: largest displacement from symmetrization is 8.58D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61087 0.00077 0.00000 0.00103 0.00103 2.61190 R2 4.03348 -0.00009 0.00000 0.00295 0.00295 4.03643 R3 2.02931 0.00010 0.00000 0.00017 0.00017 2.02947 R4 2.03016 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R5 2.60976 -0.00020 0.00000 0.00012 0.00012 2.60987 R6 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R7 4.04555 0.00070 0.00000 0.00318 0.00318 4.04872 R8 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R9 2.03012 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R10 2.60976 -0.00020 0.00000 0.00012 0.00012 2.60987 R11 2.03012 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R12 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R13 2.61087 0.00077 0.00000 0.00103 0.00103 2.61190 R14 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R15 2.03016 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R16 2.02931 0.00010 0.00000 0.00017 0.00017 2.02947 A1 1.80561 -0.00012 0.00000 -0.00212 -0.00212 1.80349 A2 2.08840 0.00002 0.00000 0.00086 0.00085 2.08925 A3 2.07264 0.00000 0.00000 0.00053 0.00053 2.07317 A4 1.76508 0.00015 0.00000 -0.00205 -0.00206 1.76302 A5 1.59573 0.00003 0.00000 0.00074 0.00074 1.59647 A6 2.00160 -0.00005 0.00000 0.00043 0.00043 2.00203 A7 2.11892 0.00108 0.00000 0.00286 0.00286 2.12179 A8 2.05398 -0.00054 0.00000 -0.00175 -0.00175 2.05223 A9 2.05302 -0.00058 0.00000 -0.00140 -0.00140 2.05162 A10 1.80333 -0.00018 0.00000 -0.00208 -0.00208 1.80126 A11 2.08624 0.00013 0.00000 0.00211 0.00212 2.08835 A12 2.07831 -0.00013 0.00000 -0.00112 -0.00112 2.07719 A13 1.75388 0.00050 0.00000 0.00195 0.00195 1.75583 A14 1.60010 -0.00027 0.00000 -0.00214 -0.00214 1.59796 A15 2.00309 -0.00003 0.00000 0.00005 0.00005 2.00314 A16 1.80333 -0.00018 0.00000 -0.00208 -0.00208 1.80126 A17 1.60010 -0.00027 0.00000 -0.00214 -0.00214 1.59796 A18 1.75388 0.00050 0.00000 0.00195 0.00195 1.75583 A19 2.07831 -0.00013 0.00000 -0.00112 -0.00112 2.07719 A20 2.08624 0.00013 0.00000 0.00211 0.00212 2.08835 A21 2.00309 -0.00003 0.00000 0.00005 0.00005 2.00314 A22 2.11892 0.00108 0.00000 0.00286 0.00286 2.12179 A23 2.05302 -0.00058 0.00000 -0.00140 -0.00140 2.05162 A24 2.05398 -0.00054 0.00000 -0.00175 -0.00175 2.05223 A25 1.80561 -0.00012 0.00000 -0.00212 -0.00212 1.80349 A26 1.59573 0.00003 0.00000 0.00074 0.00074 1.59647 A27 1.76508 0.00015 0.00000 -0.00205 -0.00206 1.76302 A28 2.07264 0.00000 0.00000 0.00053 0.00053 2.07317 A29 2.08840 0.00002 0.00000 0.00086 0.00085 2.08925 A30 2.00160 -0.00005 0.00000 0.00043 0.00043 2.00203 D1 1.13330 -0.00027 0.00000 0.00278 0.00278 1.13609 D2 -1.64274 -0.00002 0.00000 0.00402 0.00402 -1.63872 D3 3.07734 -0.00015 0.00000 -0.00086 -0.00086 3.07648 D4 0.30131 0.00010 0.00000 0.00038 0.00038 0.30168 D5 -0.59869 -0.00023 0.00000 0.00299 0.00299 -0.59570 D6 2.90846 0.00002 0.00000 0.00422 0.00422 2.91268 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09524 0.00001 0.00000 -0.00042 -0.00041 -2.09566 D9 2.17194 0.00004 0.00000 -0.00078 -0.00077 2.17116 D10 -2.17194 -0.00004 0.00000 0.00078 0.00077 -2.17116 D11 2.01601 -0.00003 0.00000 0.00036 0.00036 2.01637 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09524 -0.00001 0.00000 0.00042 0.00041 2.09566 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01601 0.00003 0.00000 -0.00036 -0.00036 -2.01637 D16 -1.13215 0.00030 0.00000 -0.00280 -0.00281 -1.13495 D17 -3.05966 -0.00026 0.00000 -0.00477 -0.00477 -3.06442 D18 0.60557 -0.00018 0.00000 -0.00698 -0.00698 0.59859 D19 1.64408 0.00006 0.00000 -0.00411 -0.00411 1.63997 D20 -0.28343 -0.00050 0.00000 -0.00607 -0.00607 -0.28950 D21 -2.90138 -0.00042 0.00000 -0.00828 -0.00828 -2.90967 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10204 -0.00025 0.00000 -0.00215 -0.00214 2.09990 D24 -2.16399 -0.00028 0.00000 -0.00233 -0.00232 -2.16631 D25 2.16399 0.00028 0.00000 0.00233 0.00232 2.16631 D26 -2.01716 0.00003 0.00000 0.00018 0.00018 -2.01698 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10204 0.00025 0.00000 0.00215 0.00214 -2.09990 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01716 -0.00003 0.00000 -0.00018 -0.00018 2.01698 D31 1.13215 -0.00030 0.00000 0.00280 0.00281 1.13495 D32 -1.64408 -0.00006 0.00000 0.00411 0.00411 -1.63997 D33 -0.60557 0.00018 0.00000 0.00698 0.00698 -0.59859 D34 2.90138 0.00042 0.00000 0.00828 0.00828 2.90967 D35 3.05966 0.00026 0.00000 0.00477 0.00477 3.06442 D36 0.28343 0.00050 0.00000 0.00607 0.00607 0.28950 D37 -1.13330 0.00027 0.00000 -0.00278 -0.00278 -1.13609 D38 0.59869 0.00023 0.00000 -0.00299 -0.00299 0.59570 D39 -3.07734 0.00015 0.00000 0.00086 0.00086 -3.07648 D40 1.64274 0.00002 0.00000 -0.00402 -0.00402 1.63872 D41 -2.90846 -0.00002 0.00000 -0.00422 -0.00422 -2.91268 D42 -0.30131 -0.00010 0.00000 -0.00038 -0.00038 -0.30168 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.009784 0.001800 NO RMS Displacement 0.002588 0.001200 NO Predicted change in Energy=-1.716553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893706 2.220173 -1.450125 2 6 0 -0.610253 0.910658 -1.789516 3 6 0 -0.684336 -0.109141 -0.861121 4 6 0 0.864264 0.385887 0.534247 5 6 0 1.394398 1.551467 0.016778 6 6 0 0.650194 2.713698 -0.058993 7 1 0 -0.768658 2.998086 -2.179908 8 1 0 -0.011145 0.741855 -2.667761 9 1 0 2.250753 1.464896 -0.629674 10 1 0 -0.070628 2.917488 0.711031 11 1 0 1.071839 3.586422 -0.521525 12 1 0 -1.654393 2.411220 -0.716023 13 1 0 -0.389097 -1.103502 -1.139393 14 1 0 -1.432917 -0.060464 -0.092394 15 1 0 0.157852 0.448044 1.340971 16 1 0 1.445131 -0.517170 0.513341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382158 0.000000 3 C 2.411735 1.381085 0.000000 4 C 3.223786 2.801689 2.142491 0.000000 5 C 2.798998 2.773439 2.801689 1.381085 0.000000 6 C 2.135987 2.798998 3.223786 2.411735 1.382158 7 H 1.073950 2.129520 3.376561 4.105686 3.405429 8 H 2.108785 1.076448 2.107446 3.338550 3.136523 9 H 3.336346 3.136523 3.338550 2.107446 1.076448 10 H 2.415430 3.251353 3.465369 2.704493 2.119976 11 H 2.567547 3.405429 4.105686 3.376561 2.129520 12 H 1.074267 2.119976 2.704493 3.465369 3.251353 13 H 3.376092 2.128006 1.073944 2.567151 3.400948 14 H 2.708410 2.121338 1.074097 2.422591 3.256370 15 H 3.469356 3.256370 2.422591 1.074097 2.121338 16 H 4.101025 3.400948 2.567151 1.073944 2.128006 6 7 8 9 10 6 C 0.000000 7 H 2.567547 0.000000 8 H 3.336346 2.429487 0.000000 9 H 2.108785 3.724345 3.129341 0.000000 10 H 1.074267 2.975108 4.019098 3.048987 0.000000 11 H 1.073950 2.546331 3.724345 2.429487 1.808838 12 H 2.415430 1.808838 3.048987 4.019098 2.191141 13 H 4.101025 4.248501 2.425716 3.718239 4.437775 14 H 3.469356 3.762138 3.049208 4.023036 3.371871 15 H 2.708410 4.444966 4.023036 3.049208 2.558746 16 H 3.376092 4.950907 3.718239 2.425716 3.759452 11 12 13 14 15 11 H 0.000000 12 H 2.975108 0.000000 13 H 4.950907 3.759452 0.000000 14 H 4.444966 2.558746 1.809335 0.000000 15 H 3.762138 3.371871 2.976349 2.200831 0.000000 16 H 4.248501 4.437775 2.537658 2.976349 1.809335 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 0.179267 1.206076 1.067994 2 6 0 -0.415887 0.000023 1.386719 3 6 0 0.179267 -1.205656 1.071246 4 6 0 0.179267 -1.205656 -1.071246 5 6 0 -0.415887 0.000023 -1.386719 6 6 0 0.179267 1.206076 -1.067994 7 1 0 -0.337209 2.125056 1.273166 8 1 0 -1.477524 -0.000293 1.564671 9 1 0 -1.477524 -0.000293 -1.564671 10 1 0 1.250811 1.277383 -1.095571 11 1 0 -0.337209 2.125056 -1.273166 12 1 0 1.250811 1.277383 1.095571 13 1 0 -0.342259 -2.123440 1.268829 14 1 0 1.250296 -1.281359 1.100415 15 1 0 1.250296 -1.281359 -1.100415 16 1 0 -0.342259 -2.123440 -1.268829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347876 3.7649311 2.3842909 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 228.9026320933 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000169 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602784185 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000749604 0.000214823 0.000289391 2 6 -0.001476573 -0.000701655 0.000170298 3 6 0.000439033 0.000070701 -0.001132300 4 6 0.001022737 0.000257289 -0.000606352 5 6 0.000140308 -0.000184801 0.001627191 6 6 -0.000377865 -0.000145585 -0.000726517 7 1 -0.000114643 -0.000107562 -0.000092325 8 1 0.000205437 0.000151607 0.000308295 9 1 -0.000350120 -0.000025982 -0.000192290 10 1 0.000145730 0.000112322 0.000107765 11 1 0.000127997 -0.000029999 0.000126307 12 1 -0.000145519 0.000019221 -0.000154665 13 1 -0.000468596 -0.000054215 -0.000163887 14 1 0.000136876 0.000191505 0.000167541 15 1 -0.000227849 0.000074917 -0.000161095 16 1 0.000193443 0.000157414 0.000432644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627191 RMS 0.000476316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927170 RMS 0.000220975 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 --- -0.22573 0.00584 0.01390 0.01404 0.01563 Eigenvalues --- 0.01979 0.04081 0.04115 0.05267 0.06264 Eigenvalues --- 0.06278 0.06413 0.06588 0.06766 0.07318 Eigenvalues --- 0.07866 0.08113 0.08271 0.08288 0.08664 Eigenvalues --- 0.09688 0.10053 0.14997 0.15011 0.15879 Eigenvalues --- 0.17964 0.19222 0.27465 0.34423 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34478 Eigenvalues --- 0.34499 0.34597 0.37127 0.38504 0.40693 Eigenvalues --- 0.41660 0.469751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60041 -0.56491 0.17640 0.17640 -0.17424 R1 D4 D42 A25 A1 1 -0.17424 -0.13798 0.13798 -0.10842 -0.10842 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05330 -0.17424 -0.00084 -0.22573 2 R2 -0.58170 0.60041 0.00000 0.00584 3 R3 0.00416 0.00380 -0.00032 0.01390 4 R4 0.00308 0.00243 0.00000 0.01404 5 R5 -0.05303 0.17640 0.00021 0.01563 6 R6 0.00006 -0.01836 0.00000 0.01979 7 R7 0.58405 -0.56491 0.00000 0.04081 8 R8 -0.00402 0.00679 -0.00024 0.04115 9 R9 -0.00293 0.00343 0.00000 0.05267 10 R10 -0.05303 0.17640 0.00000 0.06264 11 R11 -0.00293 0.00343 0.00001 0.06278 12 R12 -0.00402 0.00679 0.00000 0.06413 13 R13 0.05330 -0.17424 0.00000 0.06588 14 R14 0.00006 -0.01836 0.00006 0.06766 15 R15 0.00308 0.00243 -0.00009 0.07318 16 R16 0.00416 0.00380 0.00000 0.07866 17 A1 0.10913 -0.10842 -0.00015 0.08113 18 A2 -0.04436 0.03883 0.00000 0.08271 19 A3 -0.01457 0.02714 -0.00001 0.08288 20 A4 0.04290 0.00594 0.00000 0.08664 21 A5 0.00120 -0.05379 -0.00005 0.09688 22 A6 -0.02092 0.01441 0.00001 0.10053 23 A7 0.00018 0.04558 0.00000 0.14997 24 A8 -0.00691 -0.01865 0.00002 0.15011 25 A9 0.00696 -0.01510 0.00000 0.15879 26 A10 -0.11064 0.08919 -0.00056 0.17964 27 A11 0.04349 -0.04738 0.00000 0.19222 28 A12 0.01426 -0.00263 0.00098 0.27465 29 A13 -0.04285 0.00034 0.00000 0.34423 30 A14 0.00061 0.03136 0.00000 0.34437 31 A15 0.02060 -0.01054 0.00000 0.34437 32 A16 -0.11064 0.08919 -0.00001 0.34440 33 A17 0.00061 0.03136 0.00000 0.34441 34 A18 -0.04285 0.00034 0.00000 0.34441 35 A19 0.01426 -0.00263 0.00004 0.34478 36 A20 0.04349 -0.04738 -0.00006 0.34499 37 A21 0.02060 -0.01054 0.00000 0.34597 38 A22 0.00018 0.04558 -0.00044 0.37127 39 A23 0.00696 -0.01510 0.00000 0.38504 40 A24 -0.00691 -0.01865 0.00000 0.40693 41 A25 0.10913 -0.10842 0.00060 0.41660 42 A26 0.00120 -0.05379 -0.00123 0.46975 43 A27 0.04290 0.00594 0.000001000.00000 44 A28 -0.01457 0.02714 0.000001000.00000 45 A29 -0.04436 0.03883 0.000001000.00000 46 A30 -0.02092 0.01441 0.000001000.00000 47 D1 0.05721 -0.05501 0.000001000.00000 48 D2 0.05511 -0.08754 0.000001000.00000 49 D3 0.16635 -0.10545 0.000001000.00000 50 D4 0.16425 -0.13798 0.000001000.00000 51 D5 -0.00436 0.06445 0.000001000.00000 52 D6 -0.00646 0.03192 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00339 0.00537 0.000001000.00000 55 D9 0.01259 0.00212 0.000001000.00000 56 D10 -0.01259 -0.00212 0.000001000.00000 57 D11 -0.01598 0.00324 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00339 -0.00537 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01598 -0.00324 0.000001000.00000 62 D16 0.05423 -0.04526 0.000001000.00000 63 D17 0.16421 -0.08578 0.000001000.00000 64 D18 -0.00680 0.04476 0.000001000.00000 65 D19 0.05355 -0.01346 0.000001000.00000 66 D20 0.16353 -0.05398 0.000001000.00000 67 D21 -0.00749 0.07656 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00364 0.02133 0.000001000.00000 70 D24 0.01247 0.01749 0.000001000.00000 71 D25 -0.01247 -0.01749 0.000001000.00000 72 D26 -0.01611 0.00385 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00364 -0.02133 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01611 -0.00385 0.000001000.00000 77 D31 -0.05423 0.04526 0.000001000.00000 78 D32 -0.05355 0.01346 0.000001000.00000 79 D33 0.00680 -0.04476 0.000001000.00000 80 D34 0.00749 -0.07656 0.000001000.00000 81 D35 -0.16421 0.08578 0.000001000.00000 82 D36 -0.16353 0.05398 0.000001000.00000 83 D37 -0.05721 0.05501 0.000001000.00000 84 D38 0.00436 -0.06445 0.000001000.00000 85 D39 -0.16635 0.10545 0.000001000.00000 86 D40 -0.05511 0.08754 0.000001000.00000 87 D41 0.00646 -0.03192 0.000001000.00000 88 D42 -0.16425 0.13798 0.000001000.00000 RFO step: Lambda0=3.136993114D-06 Lambda=-2.18742579D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222546 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 ClnCor: largest displacement from symmetrization is 2.65D-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 -0.00139 -0.00139 2.61051 R2 4.03643 0.00001 0.00000 0.00994 0.00994 4.04637 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 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60907 R6 2.03419 -0.00016 0.00000 0.00012 0.00012 2.03432 R7 4.04872 0.00093 0.00000 0.00478 0.00478 4.05350 R8 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R9 2.02975 0.00003 0.00000 0.00025 0.00025 2.03000 R10 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60907 R11 2.02975 0.00003 0.00000 0.00025 0.00025 2.03000 R12 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R13 2.61190 0.00003 0.00000 -0.00139 -0.00139 2.61051 R14 2.03419 -0.00016 0.00000 0.00012 0.00012 2.03432 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 -0.00028 -0.00029 2.08896 A3 2.07317 0.00000 0.00000 0.00120 0.00120 2.07437 A4 1.76302 0.00017 0.00000 -0.00183 -0.00183 1.76120 A5 1.59647 -0.00005 0.00000 -0.00055 -0.00055 1.59592 A6 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 A7 2.12179 0.00031 0.00000 0.00045 0.00045 2.12223 A8 2.05223 -0.00020 0.00000 -0.00104 -0.00104 2.05119 A9 2.05162 -0.00018 0.00000 -0.00021 -0.00021 2.05141 A10 1.80126 0.00003 0.00000 -0.00023 -0.00023 1.80103 A11 2.08835 -0.00003 0.00000 0.00082 0.00082 2.08917 A12 2.07719 -0.00006 0.00000 -0.00080 -0.00080 2.07639 A13 1.75583 0.00040 0.00000 0.00313 0.00313 1.75896 A14 1.59796 -0.00029 0.00000 -0.00384 -0.00385 1.59411 A15 2.00314 0.00002 0.00000 0.00035 0.00035 2.00350 A16 1.80126 0.00003 0.00000 -0.00023 -0.00023 1.80103 A17 1.59796 -0.00029 0.00000 -0.00384 -0.00385 1.59411 A18 1.75583 0.00040 0.00000 0.00313 0.00313 1.75896 A19 2.07719 -0.00006 0.00000 -0.00080 -0.00080 2.07639 A20 2.08835 -0.00003 0.00000 0.00082 0.00082 2.08917 A21 2.00314 0.00002 0.00000 0.00035 0.00035 2.00350 A22 2.12179 0.00031 0.00000 0.00045 0.00045 2.12223 A23 2.05162 -0.00018 0.00000 -0.00021 -0.00021 2.05141 A24 2.05223 -0.00020 0.00000 -0.00104 -0.00104 2.05119 A25 1.80349 0.00014 0.00000 -0.00119 -0.00119 1.80230 A26 1.59647 -0.00005 0.00000 -0.00055 -0.00055 1.59592 A27 1.76302 0.00017 0.00000 -0.00183 -0.00183 1.76120 A28 2.07317 0.00000 0.00000 0.00120 0.00120 2.07437 A29 2.08925 -0.00013 0.00000 -0.00028 -0.00029 2.08896 A30 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 D1 1.13609 -0.00032 0.00000 0.00099 0.00099 1.13707 D2 -1.63872 -0.00005 0.00000 0.00350 0.00350 -1.63522 D3 3.07648 -0.00007 0.00000 -0.00226 -0.00226 3.07423 D4 0.30168 0.00020 0.00000 0.00026 0.00026 0.30194 D5 -0.59570 -0.00034 0.00000 0.00196 0.00196 -0.59375 D6 2.91268 -0.00008 0.00000 0.00447 0.00447 2.91715 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09566 -0.00001 0.00000 -0.00089 -0.00089 -2.09655 D9 2.17116 -0.00001 0.00000 -0.00156 -0.00155 2.16961 D10 -2.17116 0.00001 0.00000 0.00156 0.00155 -2.16961 D11 2.01637 0.00000 0.00000 0.00066 0.00066 2.01703 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09566 0.00001 0.00000 0.00089 0.00089 2.09655 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01637 0.00000 0.00000 -0.00066 -0.00066 -2.01703 D16 -1.13495 0.00038 0.00000 -0.00148 -0.00148 -1.13643 D17 -3.06442 -0.00012 0.00000 -0.00558 -0.00558 -3.07001 D18 0.59859 0.00003 0.00000 -0.00645 -0.00645 0.59214 D19 1.63997 0.00011 0.00000 -0.00416 -0.00416 1.63582 D20 -0.28950 -0.00039 0.00000 -0.00826 -0.00826 -0.29776 D21 -2.90967 -0.00024 0.00000 -0.00913 -0.00913 -2.91880 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09990 -0.00014 0.00000 -0.00198 -0.00198 2.09792 D24 -2.16631 -0.00014 0.00000 -0.00209 -0.00209 -2.16841 D25 2.16631 0.00014 0.00000 0.00209 0.00209 2.16841 D26 -2.01698 0.00000 0.00000 0.00012 0.00012 -2.01686 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09990 0.00014 0.00000 0.00198 0.00198 -2.09792 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01698 0.00000 0.00000 -0.00012 -0.00012 2.01686 D31 1.13495 -0.00038 0.00000 0.00148 0.00148 1.13643 D32 -1.63997 -0.00011 0.00000 0.00416 0.00416 -1.63582 D33 -0.59859 -0.00003 0.00000 0.00645 0.00645 -0.59214 D34 2.90967 0.00024 0.00000 0.00913 0.00913 2.91880 D35 3.06442 0.00012 0.00000 0.00558 0.00558 3.07001 D36 0.28950 0.00039 0.00000 0.00826 0.00826 0.29776 D37 -1.13609 0.00032 0.00000 -0.00099 -0.00099 -1.13707 D38 0.59570 0.00034 0.00000 -0.00196 -0.00196 0.59375 D39 -3.07648 0.00007 0.00000 0.00226 0.00226 -3.07423 D40 1.63872 0.00005 0.00000 -0.00350 -0.00350 1.63522 D41 -2.91268 0.00008 0.00000 -0.00447 -0.00447 -2.91715 D42 -0.30168 -0.00020 0.00000 -0.00026 -0.00026 -0.30194 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.007541 0.001800 NO RMS Displacement 0.002225 0.001200 NO Predicted change in Energy=-9.376321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895967 2.218920 -1.451211 2 6 0 -0.610849 0.910408 -1.790089 3 6 0 -0.684713 -0.109561 -0.862495 4 6 0 0.865715 0.386050 0.534520 5 6 0 1.395047 1.551616 0.017327 6 6 0 0.651735 2.713660 -0.056651 7 1 0 -0.768844 2.996944 -2.180345 8 1 0 -0.008449 0.743438 -2.666511 9 1 0 2.248927 1.465034 -0.632499 10 1 0 -0.069554 2.917557 0.712945 11 1 0 1.072640 3.585595 -0.521073 12 1 0 -1.656266 2.410347 -0.716765 13 1 0 -0.393088 -1.104631 -1.141535 14 1 0 -1.430686 -0.058372 -0.091215 15 1 0 0.155944 0.448812 1.338420 16 1 0 1.447703 -0.516201 0.517113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381424 0.000000 3 C 2.411024 1.380660 0.000000 4 C 3.225843 2.803391 2.145020 0.000000 5 C 2.801900 2.775161 2.803391 1.380660 0.000000 6 C 2.141249 2.801900 3.225843 2.411024 1.381424 7 H 1.073833 2.128590 3.375527 4.105976 3.406048 8 H 2.107532 1.076513 2.106992 3.337438 3.134636 9 H 3.336014 3.134636 3.337438 2.106992 1.076513 10 H 2.419632 3.253740 3.467546 2.704642 2.120080 11 H 2.570675 3.406048 4.105976 3.375527 2.128590 12 H 1.074295 2.120080 2.704642 3.467546 3.253740 13 H 3.375615 2.128010 1.073812 2.572134 3.405295 14 H 2.705840 2.120575 1.074230 2.421263 3.254015 15 H 3.467252 3.254015 2.421263 1.074230 2.120575 16 H 4.104629 3.405295 2.572134 1.073812 2.128010 6 7 8 9 10 6 C 0.000000 7 H 2.570675 0.000000 8 H 3.336014 2.427518 0.000000 9 H 2.107532 3.721494 3.123084 0.000000 10 H 1.074295 2.977656 4.018862 3.048835 0.000000 11 H 1.073833 2.547697 3.721494 2.427518 1.809332 12 H 2.419632 1.809332 3.048835 4.018862 2.195219 13 H 4.104629 4.247733 2.426697 3.720556 4.440919 14 H 3.467252 3.759981 3.049231 4.019118 3.369793 15 H 2.705840 4.441837 4.019118 3.049231 2.556711 16 H 3.375615 4.952933 3.720556 2.426697 3.759138 11 12 13 14 15 11 H 0.000000 12 H 2.977656 0.000000 13 H 4.952933 3.759138 0.000000 14 H 4.441837 2.556711 1.809541 0.000000 15 H 3.759981 3.369793 2.977381 2.195105 0.000000 16 H 4.247733 4.440919 2.546738 2.977381 1.809541 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 0.179230 1.205615 1.070624 2 6 0 -0.415879 -0.000087 1.387581 3 6 0 0.179230 -1.205408 1.072510 4 6 0 0.179230 -1.205408 -1.072510 5 6 0 -0.415879 -0.000087 -1.387581 6 6 0 0.179230 1.205615 -1.070624 7 1 0 -0.338724 2.124061 1.273848 8 1 0 -1.478243 0.000015 1.561542 9 1 0 -1.478243 0.000015 -1.561542 10 1 0 1.250758 1.277793 -1.097609 11 1 0 -0.338724 2.124061 -1.273848 12 1 0 1.250758 1.277793 1.097609 13 1 0 -0.339923 -2.123671 1.273369 14 1 0 1.250649 -1.278918 1.097553 15 1 0 1.250649 -1.278918 -1.097553 16 1 0 -0.339923 -2.123671 -1.273369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369953 3.7575236 2.3820122 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 228.8586184728 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.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) = -231.602792532 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000772434 0.000544990 0.000401417 2 6 -0.000829097 -0.000445921 -0.000001934 3 6 0.000394651 -0.000130047 -0.000334804 4 6 0.000340939 -0.000147216 -0.000383201 5 6 0.000187982 -0.000120800 0.000914506 6 6 -0.000594641 0.000107989 -0.000830388 7 1 -0.000172993 0.000001701 -0.000080474 8 1 -0.000077579 0.000018092 0.000164053 9 1 -0.000157017 -0.000007301 0.000092475 10 1 0.000156579 0.000097209 0.000040298 11 1 0.000082963 0.000083521 0.000150156 12 1 -0.000077438 0.000022403 -0.000170564 13 1 -0.000224427 -0.000088671 -0.000065304 14 1 -0.000004571 0.000007439 -0.000109738 15 1 0.000101039 0.000041198 -0.000014578 16 1 0.000101175 0.000015412 0.000228080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914506 RMS 0.000316602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503779 RMS 0.000153362 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 --- -0.21987 0.00584 0.01406 0.01540 0.01981 Eigenvalues --- 0.02667 0.03788 0.04074 0.05261 0.06236 Eigenvalues --- 0.06274 0.06411 0.06580 0.06679 0.07284 Eigenvalues --- 0.07862 0.07886 0.08273 0.08273 0.08670 Eigenvalues --- 0.09697 0.10037 0.14985 0.14989 0.15457 Eigenvalues --- 0.15866 0.19219 0.24287 0.34421 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34486 Eigenvalues --- 0.34495 0.34597 0.36456 0.38512 0.40697 Eigenvalues --- 0.40867 0.451291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.62429 -0.54823 -0.18078 -0.18078 0.17267 R1 D4 D42 A25 A1 1 0.17267 0.11612 -0.11612 0.10560 0.10560 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05324 0.17267 0.00062 -0.21987 2 R2 -0.58229 -0.54823 0.00000 0.00584 3 R3 0.00413 -0.00420 0.00000 0.01406 4 R4 0.00304 -0.00249 0.00011 0.01540 5 R5 -0.05312 -0.18078 0.00000 0.01981 6 R6 0.00003 0.01824 -0.00002 0.02667 7 R7 0.58338 0.62429 -0.00015 0.03788 8 R8 -0.00406 -0.00740 0.00000 0.04074 9 R9 -0.00297 -0.00350 0.00000 0.05261 10 R10 -0.05312 -0.18078 -0.00001 0.06236 11 R11 -0.00297 -0.00350 0.00000 0.06274 12 R12 -0.00406 -0.00740 0.00000 0.06411 13 R13 0.05324 0.17267 0.00000 0.06580 14 R14 0.00003 0.01824 0.00019 0.06679 15 R15 0.00304 -0.00249 -0.00003 0.07284 16 R16 0.00413 -0.00420 0.00000 0.07862 17 A1 0.10957 0.10560 -0.00015 0.07886 18 A2 -0.04407 -0.04018 -0.00008 0.08273 19 A3 -0.01437 -0.01986 0.00000 0.08273 20 A4 0.04288 -0.01156 0.00000 0.08670 21 A5 0.00071 0.04446 0.00003 0.09697 22 A6 -0.02077 -0.01058 0.00002 0.10037 23 A7 0.00007 -0.03270 0.00000 0.14985 24 A8 -0.00690 0.01314 0.00011 0.14989 25 A9 0.00694 0.01204 0.00048 0.15457 26 A10 -0.11026 -0.09333 0.00000 0.15866 27 A11 0.04371 0.05268 0.00000 0.19219 28 A12 0.01401 -0.00038 0.00088 0.24287 29 A13 -0.04277 0.01673 -0.00002 0.34421 30 A14 0.00012 -0.05273 0.00000 0.34437 31 A15 0.02052 0.01174 0.00000 0.34437 32 A16 -0.11026 -0.09333 -0.00001 0.34440 33 A17 0.00012 -0.05273 0.00000 0.34441 34 A18 -0.04277 0.01673 0.00000 0.34441 35 A19 0.01401 -0.00038 -0.00012 0.34486 36 A20 0.04371 0.05268 0.00005 0.34495 37 A21 0.02052 0.01174 0.00000 0.34597 38 A22 0.00007 -0.03270 -0.00053 0.36456 39 A23 0.00694 0.01204 0.00000 0.38512 40 A24 -0.00690 0.01314 0.00000 0.40697 41 A25 0.10957 0.10560 -0.00042 0.40867 42 A26 0.00071 0.04446 0.00028 0.45129 43 A27 0.04288 -0.01156 0.000001000.00000 44 A28 -0.01437 -0.01986 0.000001000.00000 45 A29 -0.04407 -0.04018 0.000001000.00000 46 A30 -0.02077 -0.01058 0.000001000.00000 47 D1 0.05643 0.05549 0.000001000.00000 48 D2 0.05471 0.07541 0.000001000.00000 49 D3 0.16582 0.09620 0.000001000.00000 50 D4 0.16409 0.11612 0.000001000.00000 51 D5 -0.00502 -0.05377 0.000001000.00000 52 D6 -0.00675 -0.03385 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00342 -0.00961 0.000001000.00000 55 D9 0.01257 -0.00741 0.000001000.00000 56 D10 -0.01257 0.00741 0.000001000.00000 57 D11 -0.01599 -0.00220 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00342 0.00961 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01599 0.00220 0.000001000.00000 62 D16 0.05505 0.04542 0.000001000.00000 63 D17 0.16485 0.06527 0.000001000.00000 64 D18 -0.00617 -0.07316 0.000001000.00000 65 D19 0.05398 0.02572 0.000001000.00000 66 D20 0.16378 0.04557 0.000001000.00000 67 D21 -0.00724 -0.09286 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00342 -0.03066 0.000001000.00000 70 D24 0.01264 -0.02839 0.000001000.00000 71 D25 -0.01264 0.02839 0.000001000.00000 72 D26 -0.01606 -0.00226 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00342 0.03066 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01606 0.00226 0.000001000.00000 77 D31 -0.05505 -0.04542 0.000001000.00000 78 D32 -0.05398 -0.02572 0.000001000.00000 79 D33 0.00617 0.07316 0.000001000.00000 80 D34 0.00724 0.09286 0.000001000.00000 81 D35 -0.16485 -0.06527 0.000001000.00000 82 D36 -0.16378 -0.04557 0.000001000.00000 83 D37 -0.05643 -0.05549 0.000001000.00000 84 D38 0.00502 0.05377 0.000001000.00000 85 D39 -0.16582 -0.09620 0.000001000.00000 86 D40 -0.05471 -0.07541 0.000001000.00000 87 D41 0.00675 0.03385 0.000001000.00000 88 D42 -0.16409 -0.11612 0.000001000.00000 RFO step: Lambda0=1.723566495D-06 Lambda=-8.60120221D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143342 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.00042 0.00000 0.00027 0.00027 2.61078 R2 4.04637 -0.00020 0.00000 0.00037 0.00037 4.04674 R3 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 R4 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R5 2.60907 -0.00008 0.00000 0.00068 0.00068 2.60975 R6 2.03432 -0.00018 0.00000 -0.00015 -0.00015 2.03417 R7 4.05350 0.00050 0.00000 -0.00155 -0.00155 4.05195 R8 2.02921 0.00004 0.00000 0.00012 0.00012 2.02933 R9 2.03000 -0.00008 0.00000 -0.00013 -0.00013 2.02987 R10 2.60907 -0.00008 0.00000 0.00068 0.00068 2.60975 R11 2.03000 -0.00008 0.00000 -0.00013 -0.00013 2.02987 R12 2.02921 0.00004 0.00000 0.00012 0.00012 2.02933 R13 2.61051 0.00042 0.00000 0.00027 0.00027 2.61078 R14 2.03432 -0.00018 0.00000 -0.00015 -0.00015 2.03417 R15 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R16 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 A1 1.80230 0.00006 0.00000 0.00040 0.00040 1.80270 A2 2.08896 -0.00005 0.00000 -0.00009 -0.00009 2.08887 A3 2.07437 -0.00001 0.00000 0.00021 0.00021 2.07458 A4 1.76120 0.00017 0.00000 0.00076 0.00076 1.76195 A5 1.59592 -0.00003 0.00000 -0.00066 -0.00066 1.59526 A6 2.00301 -0.00005 0.00000 -0.00040 -0.00040 2.00261 A7 2.12223 0.00039 0.00000 0.00125 0.00125 2.12348 A8 2.05119 -0.00019 0.00000 -0.00039 -0.00039 2.05080 A9 2.05141 -0.00023 0.00000 -0.00051 -0.00051 2.05091 A10 1.80103 -0.00003 0.00000 0.00074 0.00074 1.80177 A11 2.08917 0.00001 0.00000 0.00008 0.00008 2.08925 A12 2.07639 -0.00006 0.00000 -0.00069 -0.00069 2.07569 A13 1.75896 0.00025 0.00000 0.00180 0.00180 1.76076 A14 1.59411 -0.00007 0.00000 -0.00033 -0.00033 1.59378 A15 2.00350 -0.00002 0.00000 -0.00055 -0.00055 2.00295 A16 1.80103 -0.00003 0.00000 0.00074 0.00074 1.80177 A17 1.59411 -0.00007 0.00000 -0.00033 -0.00033 1.59378 A18 1.75896 0.00025 0.00000 0.00180 0.00180 1.76076 A19 2.07639 -0.00006 0.00000 -0.00069 -0.00069 2.07569 A20 2.08917 0.00001 0.00000 0.00008 0.00008 2.08925 A21 2.00350 -0.00002 0.00000 -0.00055 -0.00055 2.00295 A22 2.12223 0.00039 0.00000 0.00125 0.00125 2.12348 A23 2.05141 -0.00023 0.00000 -0.00051 -0.00051 2.05091 A24 2.05119 -0.00019 0.00000 -0.00039 -0.00039 2.05080 A25 1.80230 0.00006 0.00000 0.00040 0.00040 1.80270 A26 1.59592 -0.00003 0.00000 -0.00066 -0.00066 1.59526 A27 1.76120 0.00017 0.00000 0.00076 0.00076 1.76195 A28 2.07437 -0.00001 0.00000 0.00021 0.00021 2.07458 A29 2.08896 -0.00005 0.00000 -0.00009 -0.00009 2.08887 A30 2.00301 -0.00005 0.00000 -0.00040 -0.00040 2.00261 D1 1.13707 -0.00023 0.00000 -0.00195 -0.00195 1.13512 D2 -1.63522 -0.00008 0.00000 -0.00292 -0.00292 -1.63814 D3 3.07423 0.00000 0.00000 -0.00078 -0.00078 3.07345 D4 0.30194 0.00015 0.00000 -0.00175 -0.00175 0.30019 D5 -0.59375 -0.00023 0.00000 -0.00148 -0.00148 -0.59522 D6 2.91715 -0.00009 0.00000 -0.00245 -0.00245 2.91470 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09655 0.00001 0.00000 -0.00010 -0.00010 -2.09665 D9 2.16961 0.00004 0.00000 0.00037 0.00037 2.16998 D10 -2.16961 -0.00004 0.00000 -0.00037 -0.00037 -2.16998 D11 2.01703 -0.00003 0.00000 -0.00047 -0.00047 2.01656 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09655 -0.00001 0.00000 0.00010 0.00010 2.09665 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01703 0.00003 0.00000 0.00047 0.00047 -2.01656 D16 -1.13643 0.00027 0.00000 0.00178 0.00178 -1.13465 D17 -3.07001 -0.00002 0.00000 -0.00101 -0.00101 -3.07102 D18 0.59214 0.00016 0.00000 0.00160 0.00160 0.59374 D19 1.63582 0.00014 0.00000 0.00277 0.00277 1.63859 D20 -0.29776 -0.00016 0.00000 -0.00002 -0.00002 -0.29778 D21 -2.91880 0.00002 0.00000 0.00259 0.00259 -2.91620 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09792 -0.00009 0.00000 -0.00070 -0.00070 2.09723 D24 -2.16841 -0.00010 0.00000 -0.00112 -0.00112 -2.16953 D25 2.16841 0.00010 0.00000 0.00112 0.00112 2.16953 D26 -2.01686 0.00001 0.00000 0.00042 0.00042 -2.01643 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09792 0.00009 0.00000 0.00070 0.00070 -2.09723 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01686 -0.00001 0.00000 -0.00042 -0.00042 2.01643 D31 1.13643 -0.00027 0.00000 -0.00178 -0.00178 1.13465 D32 -1.63582 -0.00014 0.00000 -0.00277 -0.00277 -1.63859 D33 -0.59214 -0.00016 0.00000 -0.00160 -0.00160 -0.59374 D34 2.91880 -0.00002 0.00000 -0.00259 -0.00259 2.91620 D35 3.07001 0.00002 0.00000 0.00101 0.00101 3.07102 D36 0.29776 0.00016 0.00000 0.00002 0.00002 0.29778 D37 -1.13707 0.00023 0.00000 0.00195 0.00195 -1.13512 D38 0.59375 0.00023 0.00000 0.00148 0.00148 0.59522 D39 -3.07423 0.00000 0.00000 0.00078 0.00078 -3.07345 D40 1.63522 0.00008 0.00000 0.00292 0.00292 1.63814 D41 -2.91715 0.00009 0.00000 0.00245 0.00245 -2.91470 D42 -0.30194 -0.00015 0.00000 0.00175 0.00175 -0.30019 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.006577 0.001800 NO RMS Displacement 0.001433 0.001200 NO Predicted change in Energy=-3.439823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895984 2.219400 -1.451512 2 6 0 -0.611916 0.910387 -1.789920 3 6 0 -0.684039 -0.110238 -0.862372 4 6 0 0.865795 0.385183 0.534108 5 6 0 1.394943 1.551903 0.018364 6 6 0 0.651859 2.714186 -0.056825 7 1 0 -0.769161 2.996870 -2.181356 8 1 0 -0.011930 0.742909 -2.667804 9 1 0 2.250477 1.466113 -0.629259 10 1 0 -0.069949 2.918863 0.711980 11 1 0 1.073631 3.585939 -0.520905 12 1 0 -1.655777 2.411935 -0.716933 13 1 0 -0.393916 -1.105475 -1.142618 14 1 0 -1.429648 -0.059418 -0.090813 15 1 0 0.155868 0.447410 1.337819 16 1 0 1.449042 -0.516352 0.517983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381567 0.000000 3 C 2.412306 1.381023 0.000000 4 C 3.226593 2.803672 2.144197 0.000000 5 C 2.802577 2.776494 2.803672 1.381023 0.000000 6 C 2.141445 2.802577 3.226593 2.412306 1.381567 7 H 1.073879 2.128698 3.376549 4.107034 3.407352 8 H 2.107354 1.076435 2.106935 3.339252 3.138353 9 H 3.338227 3.138353 3.339252 2.106935 1.076435 10 H 2.419149 3.253799 3.468594 2.706803 2.120281 11 H 2.571545 3.407352 4.107034 3.376549 2.128698 12 H 1.074226 2.120281 2.706803 3.468594 3.253799 13 H 3.376726 2.128432 1.073873 2.573003 3.407279 14 H 2.707270 2.120418 1.074160 2.420177 3.253704 15 H 3.467954 3.253704 2.420177 1.074160 2.120418 16 H 4.106385 3.407279 2.573003 1.073873 2.128432 6 7 8 9 10 6 C 0.000000 7 H 2.571545 0.000000 8 H 3.338227 2.427008 0.000000 9 H 2.107354 3.724303 3.130043 0.000000 10 H 1.074226 2.977647 4.020085 3.048570 0.000000 11 H 1.073879 2.549507 3.724303 2.427008 1.809081 12 H 2.419149 1.809081 3.048570 4.020085 2.193996 13 H 4.106385 4.248413 2.426650 3.724167 4.442947 14 H 3.467954 3.761317 3.048694 4.020011 3.370967 15 H 2.707270 4.442974 4.020011 3.048694 2.559442 16 H 3.376726 4.954754 3.724167 2.426650 3.761073 11 12 13 14 15 11 H 0.000000 12 H 2.977647 0.000000 13 H 4.954754 3.761073 0.000000 14 H 4.442974 2.559442 1.809217 0.000000 15 H 3.761317 3.370967 2.977630 2.193565 0.000000 16 H 4.248413 4.442947 2.549737 2.977630 1.809217 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 0.178875 1.206214 1.070722 2 6 0 -0.415083 -0.000070 1.388247 3 6 0 0.178875 -1.206091 1.072099 4 6 0 0.178875 -1.206091 -1.072099 5 6 0 -0.415083 -0.000070 -1.388247 6 6 0 0.178875 1.206214 -1.070722 7 1 0 -0.339566 2.124259 1.274753 8 1 0 -1.476903 -0.000023 1.565022 9 1 0 -1.476903 -0.000023 -1.565022 10 1 0 1.250274 1.279521 -1.096998 11 1 0 -0.339566 2.124259 -1.274753 12 1 0 1.250274 1.279521 1.096998 13 1 0 -0.340017 -2.124154 1.274868 14 1 0 1.250210 -1.279922 1.096783 15 1 0 1.250210 -1.279922 -1.096783 16 1 0 -0.340017 -2.124154 -1.274868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345200 3.7568774 2.3803231 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 228.8177340241 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000035 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) = -231.602797432 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661618 0.000193755 0.000344479 2 6 -0.000768285 -0.000376685 -0.000068046 3 6 0.000308432 0.000146914 -0.000284166 4 6 0.000204625 0.000113731 -0.000377701 5 6 0.000224371 -0.000059371 0.000826388 6 6 -0.000418743 -0.000151595 -0.000628982 7 1 -0.000134197 -0.000040653 -0.000070438 8 1 0.000044235 0.000036264 0.000145069 9 1 -0.000150681 -0.000026043 -0.000030560 10 1 0.000090950 0.000060897 0.000058382 11 1 0.000085920 0.000029710 0.000127899 12 1 -0.000079389 0.000006447 -0.000095103 13 1 -0.000150839 -0.000015553 -0.000076452 14 1 -0.000042169 -0.000001825 -0.000040046 15 1 0.000040206 0.000024507 0.000034178 16 1 0.000083946 0.000059499 0.000135101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826388 RMS 0.000260188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359264 RMS 0.000098041 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 --- -0.20683 0.00584 0.01405 0.01471 0.01980 Eigenvalues --- 0.02077 0.03553 0.04070 0.05259 0.06114 Eigenvalues --- 0.06258 0.06276 0.06413 0.06584 0.07244 Eigenvalues --- 0.07604 0.07857 0.08242 0.08275 0.08675 Eigenvalues --- 0.09713 0.10036 0.12352 0.14993 0.15015 Eigenvalues --- 0.15873 0.19231 0.22438 0.34419 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34487 Eigenvalues --- 0.34507 0.34597 0.35797 0.38512 0.40352 Eigenvalues --- 0.40702 0.454531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.61458 -0.55445 -0.17810 -0.17810 0.17531 R1 A25 A1 D5 D38 1 0.17531 0.11846 0.11846 -0.09251 0.09251 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05321 0.17531 0.00054 -0.20683 2 R2 -0.58255 -0.55445 0.00000 0.00584 3 R3 0.00412 -0.00389 0.00000 0.01405 4 R4 0.00303 -0.00282 0.00023 0.01471 5 R5 -0.05312 -0.17810 0.00000 0.01980 6 R6 0.00002 0.01996 -0.00023 0.02077 7 R7 0.58328 0.61458 0.00010 0.03553 8 R8 -0.00407 -0.00710 0.00000 0.04070 9 R9 -0.00298 -0.00348 0.00000 0.05259 10 R10 -0.05312 -0.17810 0.00015 0.06114 11 R11 -0.00298 -0.00348 0.00008 0.06258 12 R12 -0.00407 -0.00710 0.00000 0.06276 13 R13 0.05321 0.17531 0.00000 0.06413 14 R14 0.00002 0.01996 0.00000 0.06584 15 R15 0.00303 -0.00282 -0.00006 0.07244 16 R16 0.00412 -0.00389 -0.00010 0.07604 17 A1 0.10968 0.11846 0.00000 0.07857 18 A2 -0.04417 -0.04663 -0.00003 0.08242 19 A3 -0.01435 -0.01433 0.00000 0.08275 20 A4 0.04292 -0.00819 0.00000 0.08675 21 A5 0.00052 0.04046 0.00000 0.09713 22 A6 -0.02077 -0.01615 0.00003 0.10036 23 A7 0.00004 -0.02154 0.00044 0.12352 24 A8 -0.00688 0.00726 0.00000 0.14993 25 A9 0.00691 0.00894 -0.00002 0.15015 26 A10 -0.11015 -0.07970 0.00000 0.15873 27 A11 0.04396 0.05901 0.00000 0.19231 28 A12 0.01408 -0.01778 0.00024 0.22438 29 A13 -0.04283 0.06042 -0.00001 0.34419 30 A14 0.00002 -0.07189 0.00000 0.34437 31 A15 0.02060 0.00228 0.00000 0.34437 32 A16 -0.11015 -0.07970 -0.00001 0.34439 33 A17 0.00002 -0.07189 0.00000 0.34441 34 A18 -0.04283 0.06042 0.00000 0.34441 35 A19 0.01408 -0.01778 -0.00002 0.34487 36 A20 0.04396 0.05901 0.00001 0.34507 37 A21 0.02060 0.00228 0.00000 0.34597 38 A22 0.00004 -0.02154 -0.00022 0.35797 39 A23 0.00691 0.00894 0.00000 0.38512 40 A24 -0.00688 0.00726 -0.00022 0.40352 41 A25 0.10968 0.11846 0.00000 0.40702 42 A26 0.00052 0.04046 -0.00022 0.45453 43 A27 0.04292 -0.00819 0.000001000.00000 44 A28 -0.01435 -0.01433 0.000001000.00000 45 A29 -0.04417 -0.04663 0.000001000.00000 46 A30 -0.02077 -0.01615 0.000001000.00000 47 D1 0.05608 0.02149 0.000001000.00000 48 D2 0.05448 0.03567 0.000001000.00000 49 D3 0.16558 0.07239 0.000001000.00000 50 D4 0.16398 0.08656 0.000001000.00000 51 D5 -0.00524 -0.09251 0.000001000.00000 52 D6 -0.00685 -0.07834 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00335 -0.01629 0.000001000.00000 55 D9 0.01270 -0.00791 0.000001000.00000 56 D10 -0.01270 0.00791 0.000001000.00000 57 D11 -0.01605 -0.00839 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00335 0.01629 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01605 0.00839 0.000001000.00000 62 D16 0.05514 0.07876 0.000001000.00000 63 D17 0.16494 0.03174 0.000001000.00000 64 D18 -0.00601 -0.06002 0.000001000.00000 65 D19 0.05398 0.06425 0.000001000.00000 66 D20 0.16377 0.01723 0.000001000.00000 67 D21 -0.00717 -0.07453 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00333 -0.05202 0.000001000.00000 70 D24 0.01277 -0.05870 0.000001000.00000 71 D25 -0.01277 0.05870 0.000001000.00000 72 D26 -0.01610 0.00668 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00333 0.05202 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01610 -0.00668 0.000001000.00000 77 D31 -0.05514 -0.07876 0.000001000.00000 78 D32 -0.05398 -0.06425 0.000001000.00000 79 D33 0.00601 0.06002 0.000001000.00000 80 D34 0.00717 0.07453 0.000001000.00000 81 D35 -0.16494 -0.03174 0.000001000.00000 82 D36 -0.16377 -0.01723 0.000001000.00000 83 D37 -0.05608 -0.02149 0.000001000.00000 84 D38 0.00524 0.09251 0.000001000.00000 85 D39 -0.16558 -0.07239 0.000001000.00000 86 D40 -0.05448 -0.03567 0.000001000.00000 87 D41 0.00685 0.07834 0.000001000.00000 88 D42 -0.16398 -0.08656 0.000001000.00000 RFO step: Lambda0=1.416563154D-06 Lambda=-9.19135158D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168187 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 ClnCor: largest displacement from symmetrization is 7.07D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 0.00007 0.00000 -0.00048 -0.00048 2.61030 R2 4.04674 -0.00014 0.00000 -0.00211 -0.00211 4.04463 R3 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R4 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R5 2.60975 -0.00029 0.00000 0.00054 0.00054 2.61029 R6 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03415 R7 4.05195 0.00036 0.00000 -0.00684 -0.00684 4.04511 R8 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R9 2.02987 0.00000 0.00000 0.00020 0.00020 2.03006 R10 2.60975 -0.00029 0.00000 0.00054 0.00054 2.61029 R11 2.02987 0.00000 0.00000 0.00020 0.00020 2.03006 R12 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R13 2.61078 0.00007 0.00000 -0.00048 -0.00048 2.61030 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 1.80270 0.00009 0.00000 0.00161 0.00161 1.80431 A2 2.08887 -0.00006 0.00000 -0.00072 -0.00073 2.08814 A3 2.07458 -0.00001 0.00000 0.00017 0.00017 2.07475 A4 1.76195 0.00011 0.00000 0.00114 0.00114 1.76309 A5 1.59526 -0.00002 0.00000 -0.00039 -0.00039 1.59486 A6 2.00261 -0.00002 0.00000 -0.00067 -0.00067 2.00194 A7 2.12348 0.00011 0.00000 -0.00018 -0.00018 2.12330 A8 2.05080 -0.00007 0.00000 -0.00027 -0.00027 2.05053 A9 2.05091 -0.00008 0.00000 -0.00027 -0.00027 2.05063 A10 1.80177 0.00002 0.00000 0.00245 0.00245 1.80421 A11 2.08925 -0.00004 0.00000 -0.00060 -0.00062 2.08863 A12 2.07569 -0.00003 0.00000 -0.00160 -0.00161 2.07409 A13 1.76076 0.00016 0.00000 0.00358 0.00358 1.76434 A14 1.59378 -0.00005 0.00000 0.00063 0.00063 1.59441 A15 2.00295 0.00000 0.00000 -0.00123 -0.00124 2.00171 A16 1.80177 0.00002 0.00000 0.00245 0.00245 1.80421 A17 1.59378 -0.00005 0.00000 0.00063 0.00063 1.59441 A18 1.76076 0.00016 0.00000 0.00358 0.00358 1.76434 A19 2.07569 -0.00003 0.00000 -0.00160 -0.00161 2.07409 A20 2.08925 -0.00004 0.00000 -0.00060 -0.00062 2.08863 A21 2.00295 0.00000 0.00000 -0.00123 -0.00124 2.00171 A22 2.12348 0.00011 0.00000 -0.00018 -0.00018 2.12330 A23 2.05091 -0.00008 0.00000 -0.00027 -0.00027 2.05063 A24 2.05080 -0.00007 0.00000 -0.00027 -0.00027 2.05053 A25 1.80270 0.00009 0.00000 0.00161 0.00161 1.80431 A26 1.59526 -0.00002 0.00000 -0.00039 -0.00039 1.59486 A27 1.76195 0.00011 0.00000 0.00114 0.00114 1.76309 A28 2.07458 -0.00001 0.00000 0.00017 0.00017 2.07475 A29 2.08887 -0.00006 0.00000 -0.00072 -0.00073 2.08814 A30 2.00261 -0.00002 0.00000 -0.00067 -0.00067 2.00194 D1 1.13512 -0.00016 0.00000 -0.00435 -0.00435 1.13077 D2 -1.63814 -0.00002 0.00000 -0.00209 -0.00209 -1.64023 D3 3.07345 0.00001 0.00000 -0.00215 -0.00215 3.07130 D4 0.30019 0.00016 0.00000 0.00011 0.00011 0.30030 D5 -0.59522 -0.00019 0.00000 -0.00489 -0.00489 -0.60012 D6 2.91470 -0.00004 0.00000 -0.00263 -0.00263 2.91207 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09665 0.00001 0.00000 -0.00033 -0.00033 -2.09698 D9 2.16998 0.00001 0.00000 0.00031 0.00032 2.17029 D10 -2.16998 -0.00001 0.00000 -0.00031 -0.00032 -2.17029 D11 2.01656 -0.00001 0.00000 -0.00064 -0.00064 2.01592 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09665 -0.00001 0.00000 0.00033 0.00033 2.09698 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01656 0.00001 0.00000 0.00064 0.00064 -2.01592 D16 -1.13465 0.00019 0.00000 0.00392 0.00392 -1.13073 D17 -3.07102 0.00000 0.00000 -0.00196 -0.00196 -3.07298 D18 0.59374 0.00014 0.00000 0.00560 0.00560 0.59934 D19 1.63859 0.00005 0.00000 0.00166 0.00166 1.64025 D20 -0.29778 -0.00015 0.00000 -0.00422 -0.00422 -0.30200 D21 -2.91620 0.00000 0.00000 0.00334 0.00334 -2.91286 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09723 -0.00004 0.00000 -0.00109 -0.00109 2.09614 D24 -2.16953 -0.00003 0.00000 -0.00179 -0.00179 -2.17132 D25 2.16953 0.00003 0.00000 0.00179 0.00179 2.17132 D26 -2.01643 0.00000 0.00000 0.00070 0.00070 -2.01573 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09723 0.00004 0.00000 0.00109 0.00109 -2.09614 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01643 0.00000 0.00000 -0.00070 -0.00070 2.01573 D31 1.13465 -0.00019 0.00000 -0.00392 -0.00392 1.13073 D32 -1.63859 -0.00005 0.00000 -0.00166 -0.00166 -1.64025 D33 -0.59374 -0.00014 0.00000 -0.00560 -0.00560 -0.59934 D34 2.91620 0.00000 0.00000 -0.00334 -0.00334 2.91286 D35 3.07102 0.00000 0.00000 0.00196 0.00196 3.07298 D36 0.29778 0.00015 0.00000 0.00422 0.00422 0.30200 D37 -1.13512 0.00016 0.00000 0.00435 0.00435 -1.13077 D38 0.59522 0.00019 0.00000 0.00489 0.00489 0.60012 D39 -3.07345 -0.00001 0.00000 0.00215 0.00215 -3.07130 D40 1.63814 0.00002 0.00000 0.00209 0.00209 1.64023 D41 -2.91470 0.00004 0.00000 0.00263 0.00263 -2.91207 D42 -0.30019 -0.00016 0.00000 -0.00011 -0.00011 -0.30030 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.007435 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-3.887114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895415 2.219253 -1.451233 2 6 0 -0.613614 0.910198 -1.790338 3 6 0 -0.682185 -0.110074 -0.861710 4 6 0 0.865033 0.384512 0.532414 5 6 0 1.395476 1.552427 0.019956 6 6 0 0.651621 2.713780 -0.057274 7 1 0 -0.769329 2.996119 -2.181896 8 1 0 -0.015864 0.742424 -2.669680 9 1 0 2.252582 1.467558 -0.625693 10 1 0 -0.070551 2.919305 0.710984 11 1 0 1.074397 3.585487 -0.520603 12 1 0 -1.654960 2.412831 -0.716650 13 1 0 -0.395457 -1.105797 -1.143819 14 1 0 -1.428334 -0.059475 -0.090514 15 1 0 0.155546 0.446830 1.336644 16 1 0 1.450350 -0.515764 0.519348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381313 0.000000 3 C 2.412212 1.381306 0.000000 4 C 3.224951 2.803198 2.140580 0.000000 5 C 2.803076 2.779580 2.803198 1.381306 0.000000 6 C 2.140327 2.803076 3.224951 2.412212 1.381313 7 H 1.073912 2.128057 3.376228 4.105984 3.408633 8 H 2.106952 1.076427 2.107010 3.340282 3.143585 9 H 3.340127 3.143585 3.340282 2.107010 1.076427 10 H 2.417780 3.253927 3.467651 2.707837 2.120168 11 H 2.571542 3.408633 4.105984 3.376228 2.128057 12 H 1.074241 2.120168 2.707837 3.467651 3.253927 13 H 3.376450 2.128336 1.073901 2.572861 3.409980 14 H 2.707058 2.119773 1.074264 2.417581 3.253357 15 H 3.466737 3.253357 2.417581 1.074264 2.119773 16 H 4.106838 3.409980 2.572861 1.073901 2.128336 6 7 8 9 10 6 C 0.000000 7 H 2.571542 0.000000 8 H 3.340127 2.425857 0.000000 9 H 2.106952 3.726957 3.138399 0.000000 10 H 1.074241 2.977070 4.021280 3.048151 0.000000 11 H 1.073912 2.550799 3.726957 2.425857 1.808732 12 H 2.417780 1.808732 3.048151 4.021280 2.192032 13 H 4.106838 4.247716 2.426574 3.728635 4.443794 14 H 3.466737 3.760960 3.047985 4.020870 3.370327 15 H 2.707058 4.442341 4.020870 3.047985 2.560411 16 H 3.376450 4.955503 3.728635 2.426574 3.761591 11 12 13 14 15 11 H 0.000000 12 H 2.977070 0.000000 13 H 4.955503 3.761591 0.000000 14 H 4.442341 2.560411 1.808612 0.000000 15 H 3.760960 3.370327 2.977743 2.191301 0.000000 16 H 4.247716 4.443794 2.553677 2.977743 1.808612 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 0.691997 1.003786 1.070164 2 6 0 -0.371768 0.182646 1.389790 3 6 0 -0.371768 -1.161202 1.070290 4 6 0 -0.371768 -1.161202 -1.070290 5 6 0 -0.371768 0.182646 -1.389790 6 6 0 0.691997 1.003786 -1.070164 7 1 0 0.631013 2.056138 1.275399 8 1 0 -1.324332 0.650759 1.569200 9 1 0 -1.324332 0.650759 -1.569200 10 1 0 1.686410 0.598238 -1.096016 11 1 0 0.631013 2.056138 -1.275399 12 1 0 1.686410 0.598238 1.096016 13 1 0 -1.241237 -1.756705 1.276839 14 1 0 0.557376 -1.699803 1.095651 15 1 0 0.557376 -1.699803 -1.095651 16 1 0 -1.241237 -1.756705 -1.276839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363011 3.7575956 2.3802642 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 228.8351795632 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974055 0.000000 0.000000 0.226310 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) = -231.602801437 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149206 0.000153676 -0.000013601 2 6 -0.000221424 -0.000087742 -0.000132550 3 6 0.000016358 -0.000061708 0.000074467 4 6 -0.000050234 -0.000082995 0.000014464 5 6 0.000164042 0.000035476 0.000214775 6 6 -0.000045222 0.000091525 -0.000188790 7 1 -0.000083867 0.000002373 -0.000032460 8 1 0.000073460 0.000034921 0.000125437 9 1 -0.000133060 -0.000031095 -0.000060648 10 1 0.000019687 -0.000013055 -0.000003489 11 1 0.000033534 0.000039902 0.000073324 12 1 0.000006761 -0.000017186 -0.000015135 13 1 0.000016139 -0.000009229 -0.000021507 14 1 0.000008294 -0.000026316 -0.000016254 15 1 0.000023721 -0.000021385 -0.000002354 16 1 0.000022606 -0.000007161 -0.000015679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221424 RMS 0.000082368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138289 RMS 0.000043157 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 --- -0.20633 0.00583 0.01401 0.01556 0.01825 Eigenvalues --- 0.01982 0.03893 0.04073 0.05259 0.06220 Eigenvalues --- 0.06245 0.06275 0.06420 0.06595 0.07257 Eigenvalues --- 0.07594 0.07851 0.08237 0.08281 0.08683 Eigenvalues --- 0.09742 0.10047 0.12373 0.14982 0.15004 Eigenvalues --- 0.15904 0.19247 0.22404 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34491 Eigenvalues --- 0.34516 0.34597 0.35805 0.38515 0.40352 Eigenvalues --- 0.40707 0.457921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59282 -0.57985 -0.17822 -0.17822 0.17601 R1 A25 A1 D4 D42 1 0.17601 0.11834 0.11834 0.09825 -0.09825 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 0.17601 -0.00001 -0.20633 2 R2 -0.58305 -0.57985 0.00000 0.00583 3 R3 0.00409 -0.00382 0.00000 0.01401 4 R4 0.00300 -0.00191 -0.00006 0.01556 5 R5 -0.05316 -0.17822 -0.00006 0.01825 6 R6 0.00000 0.02056 0.00000 0.01982 7 R7 0.58293 0.59282 0.00008 0.03893 8 R8 -0.00410 -0.00705 0.00000 0.04073 9 R9 -0.00301 -0.00300 0.00000 0.05259 10 R10 -0.05316 -0.17822 0.00004 0.06220 11 R11 -0.00301 -0.00300 -0.00001 0.06245 12 R12 -0.00410 -0.00705 0.00000 0.06275 13 R13 0.05314 0.17601 0.00000 0.06420 14 R14 0.00000 0.02056 0.00000 0.06595 15 R15 0.00300 -0.00191 0.00001 0.07257 16 R16 0.00409 -0.00382 -0.00004 0.07594 17 A1 0.10998 0.11834 0.00000 0.07851 18 A2 -0.04443 -0.04638 0.00003 0.08237 19 A3 -0.01444 -0.01789 0.00000 0.08281 20 A4 0.04296 -0.01088 0.00000 0.08683 21 A5 0.00020 0.05028 -0.00002 0.09742 22 A6 -0.02085 -0.01667 0.00002 0.10047 23 A7 -0.00002 -0.02994 0.00016 0.12373 24 A8 -0.00683 0.01005 0.00000 0.14982 25 A9 0.00684 0.01114 -0.00002 0.15004 26 A10 -0.10990 -0.08028 0.00000 0.15904 27 A11 0.04456 0.05694 0.00000 0.19247 28 A12 0.01442 -0.01593 0.00023 0.22404 29 A13 -0.04291 0.04961 0.00000 0.34418 30 A14 -0.00033 -0.05921 0.00000 0.34437 31 A15 0.02087 0.00281 0.00000 0.34437 32 A16 -0.10990 -0.08028 -0.00001 0.34439 33 A17 -0.00033 -0.05921 0.00000 0.34441 34 A18 -0.04291 0.04961 0.00000 0.34441 35 A19 0.01442 -0.01593 -0.00002 0.34491 36 A20 0.04456 0.05694 -0.00003 0.34516 37 A21 0.02087 0.00281 0.00000 0.34597 38 A22 -0.00002 -0.02994 -0.00014 0.35805 39 A23 0.00684 0.01114 0.00000 0.38515 40 A24 -0.00683 0.01005 0.00000 0.40352 41 A25 0.10998 0.11834 0.00000 0.40707 42 A26 0.00020 0.05028 0.00021 0.45792 43 A27 0.04296 -0.01088 0.000001000.00000 44 A28 -0.01444 -0.01789 0.000001000.00000 45 A29 -0.04443 -0.04638 0.000001000.00000 46 A30 -0.02085 -0.01667 0.000001000.00000 47 D1 0.05546 0.02690 0.000001000.00000 48 D2 0.05411 0.05072 0.000001000.00000 49 D3 0.16506 0.07443 0.000001000.00000 50 D4 0.16372 0.09825 0.000001000.00000 51 D5 -0.00567 -0.09762 0.000001000.00000 52 D6 -0.00702 -0.07379 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00328 -0.01555 0.000001000.00000 55 D9 0.01292 -0.00857 0.000001000.00000 56 D10 -0.01292 0.00857 0.000001000.00000 57 D11 -0.01620 -0.00698 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00328 0.01555 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01620 0.00698 0.000001000.00000 62 D16 0.05560 0.07342 0.000001000.00000 63 D17 0.16518 0.04096 0.000001000.00000 64 D18 -0.00553 -0.05001 0.000001000.00000 65 D19 0.05418 0.04937 0.000001000.00000 66 D20 0.16376 0.01692 0.000001000.00000 67 D21 -0.00695 -0.07406 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00323 -0.04692 0.000001000.00000 70 D24 0.01298 -0.05162 0.000001000.00000 71 D25 -0.01298 0.05162 0.000001000.00000 72 D26 -0.01621 0.00470 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00323 0.04692 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01621 -0.00470 0.000001000.00000 77 D31 -0.05560 -0.07342 0.000001000.00000 78 D32 -0.05418 -0.04937 0.000001000.00000 79 D33 0.00553 0.05001 0.000001000.00000 80 D34 0.00695 0.07406 0.000001000.00000 81 D35 -0.16518 -0.04096 0.000001000.00000 82 D36 -0.16376 -0.01692 0.000001000.00000 83 D37 -0.05546 -0.02690 0.000001000.00000 84 D38 0.00567 0.09762 0.000001000.00000 85 D39 -0.16506 -0.07443 0.000001000.00000 86 D40 -0.05411 -0.05072 0.000001000.00000 87 D41 0.00702 0.07379 0.000001000.00000 88 D42 -0.16372 -0.09825 0.000001000.00000 RFO step: Lambda0=9.963876668D-10 Lambda=-1.28803838D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050181 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000014 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 2.61030 0.00011 0.00000 0.00039 0.00039 2.61070 R2 4.04463 0.00004 0.00000 -0.00083 -0.00083 4.04380 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 2.61029 0.00010 0.00000 0.00037 0.00037 2.61066 R6 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R7 4.04511 0.00001 0.00000 -0.00119 -0.00119 4.04392 R8 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R9 2.03006 -0.00002 0.00000 -0.00002 -0.00002 2.03004 R10 2.61029 0.00010 0.00000 0.00037 0.00037 2.61066 R11 2.03006 -0.00002 0.00000 -0.00002 -0.00002 2.03004 R12 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R13 2.61030 0.00011 0.00000 0.00039 0.00039 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 1.80431 -0.00003 0.00000 0.00010 0.00010 1.80441 A2 2.08814 0.00001 0.00000 0.00007 0.00007 2.08821 A3 2.07475 -0.00002 0.00000 -0.00024 -0.00024 2.07451 A4 1.76309 0.00005 0.00000 0.00032 0.00032 1.76341 A5 1.59486 0.00002 0.00000 0.00035 0.00035 1.59521 A6 2.00194 -0.00001 0.00000 -0.00023 -0.00023 2.00171 A7 2.12330 0.00014 0.00000 0.00023 0.00023 2.12353 A8 2.05053 -0.00008 0.00000 -0.00042 -0.00042 2.05011 A9 2.05063 -0.00007 0.00000 -0.00041 -0.00041 2.05022 A10 1.80421 -0.00002 0.00000 0.00018 0.00018 1.80439 A11 2.08863 -0.00002 0.00000 -0.00017 -0.00017 2.08846 A12 2.07409 0.00002 0.00000 0.00002 0.00002 2.07410 A13 1.76434 0.00001 0.00000 0.00007 0.00007 1.76441 A14 1.59441 0.00001 0.00000 0.00053 0.00053 1.59493 A15 2.00171 0.00000 0.00000 -0.00023 -0.00023 2.00148 A16 1.80421 -0.00002 0.00000 0.00018 0.00018 1.80439 A17 1.59441 0.00001 0.00000 0.00053 0.00053 1.59493 A18 1.76434 0.00001 0.00000 0.00007 0.00007 1.76441 A19 2.07409 0.00002 0.00000 0.00002 0.00002 2.07410 A20 2.08863 -0.00002 0.00000 -0.00017 -0.00017 2.08846 A21 2.00171 0.00000 0.00000 -0.00023 -0.00023 2.00148 A22 2.12330 0.00014 0.00000 0.00023 0.00023 2.12353 A23 2.05063 -0.00007 0.00000 -0.00041 -0.00041 2.05022 A24 2.05053 -0.00008 0.00000 -0.00042 -0.00042 2.05011 A25 1.80431 -0.00003 0.00000 0.00010 0.00010 1.80441 A26 1.59486 0.00002 0.00000 0.00035 0.00035 1.59521 A27 1.76309 0.00005 0.00000 0.00032 0.00032 1.76341 A28 2.07475 -0.00002 0.00000 -0.00024 -0.00024 2.07451 A29 2.08814 0.00001 0.00000 0.00007 0.00007 2.08821 A30 2.00194 -0.00001 0.00000 -0.00023 -0.00023 2.00171 D1 1.13077 -0.00003 0.00000 -0.00044 -0.00044 1.13033 D2 -1.64023 0.00003 0.00000 0.00146 0.00146 -1.63877 D3 3.07130 0.00002 0.00000 0.00006 0.00006 3.07136 D4 0.30030 0.00008 0.00000 0.00196 0.00196 0.30226 D5 -0.60012 -0.00003 0.00000 -0.00084 -0.00084 -0.60095 D6 2.91207 0.00003 0.00000 0.00106 0.00106 2.91313 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09698 0.00002 0.00000 0.00013 0.00013 -2.09684 D9 2.17029 0.00002 0.00000 0.00025 0.00025 2.17055 D10 -2.17029 -0.00002 0.00000 -0.00025 -0.00025 -2.17055 D11 2.01592 0.00000 0.00000 -0.00012 -0.00012 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09698 -0.00002 0.00000 -0.00013 -0.00013 2.09684 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01592 0.00000 0.00000 0.00012 0.00012 -2.01580 D16 -1.13073 0.00002 0.00000 0.00040 0.00040 -1.13032 D17 -3.07298 0.00004 0.00000 0.00027 0.00027 -3.07270 D18 0.59934 0.00004 0.00000 0.00114 0.00114 0.60049 D19 1.64025 -0.00003 0.00000 -0.00149 -0.00149 1.63876 D20 -0.30200 -0.00002 0.00000 -0.00163 -0.00163 -0.30362 D21 -2.91286 -0.00002 0.00000 -0.00076 -0.00076 -2.91362 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09614 0.00002 0.00000 0.00020 0.00020 2.09633 D24 -2.17132 0.00002 0.00000 0.00009 0.00009 -2.17123 D25 2.17132 -0.00002 0.00000 -0.00009 -0.00009 2.17123 D26 -2.01573 0.00000 0.00000 0.00011 0.00011 -2.01562 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09614 -0.00002 0.00000 -0.00020 -0.00020 -2.09633 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01573 0.00000 0.00000 -0.00011 -0.00011 2.01562 D31 1.13073 -0.00002 0.00000 -0.00040 -0.00040 1.13032 D32 -1.64025 0.00003 0.00000 0.00149 0.00149 -1.63876 D33 -0.59934 -0.00004 0.00000 -0.00114 -0.00114 -0.60049 D34 2.91286 0.00002 0.00000 0.00076 0.00076 2.91362 D35 3.07298 -0.00004 0.00000 -0.00027 -0.00027 3.07270 D36 0.30200 0.00002 0.00000 0.00163 0.00163 0.30362 D37 -1.13077 0.00003 0.00000 0.00044 0.00044 -1.13033 D38 0.60012 0.00003 0.00000 0.00084 0.00084 0.60095 D39 -3.07130 -0.00002 0.00000 -0.00006 -0.00006 -3.07136 D40 1.64023 -0.00003 0.00000 -0.00146 -0.00146 1.63877 D41 -2.91207 -0.00003 0.00000 -0.00106 -0.00106 -2.91313 D42 -0.30030 -0.00008 0.00000 -0.00196 -0.00196 -0.30226 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001951 0.001800 NO RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-6.435055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895250 2.219583 -1.451197 2 6 0 -0.613723 0.910218 -1.790178 3 6 0 -0.681996 -0.110196 -0.861393 4 6 0 0.864767 0.384244 0.532321 5 6 0 1.395324 1.552433 0.020077 6 6 0 0.651469 2.714009 -0.057523 7 1 0 -0.769415 2.996334 -2.182059 8 1 0 -0.014832 0.742680 -2.668744 9 1 0 2.251569 1.467160 -0.626600 10 1 0 -0.070417 2.919743 0.710914 11 1 0 1.074483 3.585757 -0.520611 12 1 0 -1.655046 2.413198 -0.716918 13 1 0 -0.395188 -1.105867 -1.143738 14 1 0 -1.428488 -0.060080 -0.090513 15 1 0 0.155755 0.446341 1.336971 16 1 0 1.450285 -0.515941 0.519128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381521 0.000000 3 C 2.412720 1.381503 0.000000 4 C 3.224976 2.802960 2.139950 0.000000 5 C 2.802939 2.779520 2.802960 1.381503 0.000000 6 C 2.139889 2.802939 3.224976 2.412720 1.381521 7 H 1.073935 2.128307 3.376734 4.106267 3.408863 8 H 2.106846 1.076391 2.106899 3.339010 3.142291 9 H 3.338948 3.142291 3.339010 2.106899 1.076391 10 H 2.417705 3.254049 3.467955 2.708361 2.120186 11 H 2.571434 3.408863 4.106267 3.376734 2.128307 12 H 1.074217 2.120186 2.708361 3.467955 3.254049 13 H 3.376864 2.128436 1.073936 2.572370 3.409832 14 H 2.707889 2.119949 1.074252 2.417512 3.253666 15 H 3.467402 3.253666 2.417512 1.074252 2.119949 16 H 4.106922 3.409832 2.572370 1.073936 2.128436 6 7 8 9 10 6 C 0.000000 7 H 2.571434 0.000000 8 H 3.338948 2.425947 0.000000 9 H 2.106846 3.726147 3.135569 0.000000 10 H 1.074217 2.977207 4.020545 3.048042 0.000000 11 H 1.073935 2.551037 3.726147 2.425947 1.808598 12 H 2.417705 1.808598 3.048042 4.020545 2.192336 13 H 4.106922 4.248083 2.426405 3.727361 4.444181 14 H 3.467402 3.761729 3.047970 4.020282 3.371348 15 H 2.707889 4.443195 4.020282 3.047970 2.561409 16 H 3.376864 4.955760 3.727361 2.426405 3.762079 11 12 13 14 15 11 H 0.000000 12 H 2.977207 0.000000 13 H 4.955760 3.762079 0.000000 14 H 4.443195 2.561409 1.808497 0.000000 15 H 3.761729 3.371348 2.977718 2.191803 0.000000 16 H 4.248083 4.444181 2.553215 2.977718 1.808497 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 0.691894 1.004175 1.069945 2 6 0 -0.371677 0.182508 1.389760 3 6 0 -0.371677 -1.161474 1.069975 4 6 0 -0.371677 -1.161474 -1.069975 5 6 0 -0.371677 0.182508 -1.389760 6 6 0 0.691894 1.004175 -1.069945 7 1 0 0.630761 2.056476 1.275519 8 1 0 -1.324509 0.650520 1.567785 9 1 0 -1.324509 0.650520 -1.567785 10 1 0 1.686383 0.598902 -1.096168 11 1 0 0.630761 2.056476 -1.275519 12 1 0 1.686383 0.598902 1.096168 13 1 0 -1.241215 -1.756910 1.276608 14 1 0 0.557339 -1.700245 1.095901 15 1 0 0.557339 -1.700245 -1.095901 16 1 0 -1.241215 -1.756910 -1.276608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349067 3.7587307 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 228.8300173259 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000081 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) = -231.602802232 A.U. after 10 cycles NFock= 10 Conv=0.19D-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 0.000098745 -0.000056884 -0.000041126 2 6 -0.000120754 0.000011437 0.000009123 3 6 -0.000020419 0.000041804 -0.000021837 4 6 0.000007513 0.000050733 0.000003331 5 6 -0.000006989 0.000047804 0.000111632 6 6 0.000053287 -0.000071415 -0.000082085 7 1 -0.000042741 -0.000022217 -0.000026303 8 1 0.000028659 0.000009656 0.000050907 9 1 -0.000052441 -0.000016268 -0.000022168 10 1 -0.000012412 -0.000008252 0.000012143 11 1 0.000034104 0.000002348 0.000042938 12 1 -0.000008120 -0.000006880 0.000016011 13 1 0.000028688 0.000017230 -0.000021352 14 1 -0.000000591 -0.000005826 0.000001658 15 1 0.000000411 -0.000005505 0.000002561 16 1 0.000013060 0.000012235 -0.000035434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120754 RMS 0.000041138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093859 RMS 0.000024130 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 --- -0.20333 0.00583 0.01401 0.01444 0.01771 Eigenvalues --- 0.01983 0.03891 0.04074 0.05261 0.06114 Eigenvalues --- 0.06181 0.06273 0.06422 0.06597 0.07254 Eigenvalues --- 0.07553 0.07850 0.08223 0.08280 0.08682 Eigenvalues --- 0.09749 0.10097 0.11297 0.14974 0.14993 Eigenvalues --- 0.15906 0.19251 0.22077 0.34417 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34496 Eigenvalues --- 0.34533 0.34597 0.35673 0.38514 0.40341 Eigenvalues --- 0.40708 0.463551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60554 -0.57067 -0.17769 -0.17769 0.17703 R1 A25 A1 D5 D38 1 0.17703 0.11789 0.11789 -0.09527 0.09527 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 0.17703 -0.00003 -0.20333 2 R2 -0.58308 -0.57067 0.00000 0.00583 3 R3 0.00409 -0.00375 0.00000 0.01401 4 R4 0.00300 -0.00195 0.00006 0.01444 5 R5 -0.05315 -0.17769 0.00000 0.01771 6 R6 0.00000 0.02084 0.00000 0.01983 7 R7 0.58295 0.60554 0.00004 0.03891 8 R8 -0.00410 -0.00698 0.00000 0.04074 9 R9 -0.00301 -0.00273 0.00000 0.05261 10 R10 -0.05315 -0.17769 -0.00001 0.06114 11 R11 -0.00301 -0.00273 0.00002 0.06181 12 R12 -0.00410 -0.00698 0.00000 0.06273 13 R13 0.05314 0.17703 0.00000 0.06422 14 R14 0.00000 0.02084 0.00000 0.06597 15 R15 0.00300 -0.00195 0.00000 0.07254 16 R16 0.00409 -0.00375 -0.00001 0.07553 17 A1 0.10997 0.11789 0.00000 0.07850 18 A2 -0.04449 -0.04639 0.00001 0.08223 19 A3 -0.01448 -0.01622 0.00000 0.08280 20 A4 0.04297 -0.01347 0.00000 0.08682 21 A5 0.00020 0.04849 -0.00001 0.09749 22 A6 -0.02088 -0.01597 -0.00002 0.10097 23 A7 -0.00001 -0.02771 0.00010 0.11297 24 A8 -0.00681 0.00991 0.00000 0.14974 25 A9 0.00681 0.01101 0.00000 0.14993 26 A10 -0.10989 -0.08133 0.00000 0.15906 27 A11 0.04459 0.05732 0.00000 0.19251 28 A12 0.01449 -0.01613 0.00007 0.22077 29 A13 -0.04295 0.05167 0.00000 0.34417 30 A14 -0.00031 -0.05903 0.00000 0.34437 31 A15 0.02091 0.00209 0.00000 0.34437 32 A16 -0.10989 -0.08133 0.00001 0.34441 33 A17 -0.00031 -0.05903 0.00000 0.34441 34 A18 -0.04295 0.05167 0.00000 0.34441 35 A19 0.01449 -0.01613 0.00001 0.34496 36 A20 0.04459 0.05732 0.00001 0.34533 37 A21 0.02091 0.00209 0.00000 0.34597 38 A22 -0.00001 -0.02771 -0.00005 0.35673 39 A23 0.00681 0.01101 0.00000 0.38514 40 A24 -0.00681 0.00991 0.00001 0.40341 41 A25 0.10997 0.11789 0.00000 0.40708 42 A26 0.00020 0.04849 -0.00016 0.46355 43 A27 0.04297 -0.01347 0.000001000.00000 44 A28 -0.01448 -0.01622 0.000001000.00000 45 A29 -0.04449 -0.04639 0.000001000.00000 46 A30 -0.02088 -0.01597 0.000001000.00000 47 D1 0.05542 0.02737 0.000001000.00000 48 D2 0.05407 0.04516 0.000001000.00000 49 D3 0.16504 0.07137 0.000001000.00000 50 D4 0.16370 0.08916 0.000001000.00000 51 D5 -0.00567 -0.09527 0.000001000.00000 52 D6 -0.00701 -0.07748 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00328 -0.01676 0.000001000.00000 55 D9 0.01294 -0.00979 0.000001000.00000 56 D10 -0.01294 0.00979 0.000001000.00000 57 D11 -0.01622 -0.00696 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00328 0.01676 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01622 0.00696 0.000001000.00000 62 D16 0.05557 0.07320 0.000001000.00000 63 D17 0.16515 0.03872 0.000001000.00000 64 D18 -0.00553 -0.05075 0.000001000.00000 65 D19 0.05415 0.05519 0.000001000.00000 66 D20 0.16373 0.02071 0.000001000.00000 67 D21 -0.00695 -0.06876 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00324 -0.04735 0.000001000.00000 70 D24 0.01298 -0.05250 0.000001000.00000 71 D25 -0.01298 0.05250 0.000001000.00000 72 D26 -0.01622 0.00514 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00324 0.04735 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01622 -0.00514 0.000001000.00000 77 D31 -0.05557 -0.07320 0.000001000.00000 78 D32 -0.05415 -0.05519 0.000001000.00000 79 D33 0.00553 0.05075 0.000001000.00000 80 D34 0.00695 0.06876 0.000001000.00000 81 D35 -0.16515 -0.03872 0.000001000.00000 82 D36 -0.16373 -0.02071 0.000001000.00000 83 D37 -0.05542 -0.02737 0.000001000.00000 84 D38 0.00567 0.09527 0.000001000.00000 85 D39 -0.16504 -0.07137 0.000001000.00000 86 D40 -0.05407 -0.04516 0.000001000.00000 87 D41 0.00701 0.07748 0.000001000.00000 88 D42 -0.16370 -0.08916 0.000001000.00000 RFO step: Lambda0=4.168377282D-09 Lambda=-4.57629140D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033229 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00009 0.00000 -0.00016 -0.00016 2.61054 R2 4.04380 0.00004 0.00000 -0.00059 -0.00059 4.04322 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.02998 0.00002 0.00000 0.00007 0.00007 2.03005 R5 2.61066 -0.00007 0.00000 -0.00018 -0.00018 2.61048 R6 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03405 R7 4.04392 0.00001 0.00000 -0.00058 -0.00058 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 -0.00018 -0.00018 2.61048 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 -0.00016 -0.00016 2.61054 R14 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03405 R15 2.02998 0.00002 0.00000 0.00007 0.00007 2.03005 R16 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80441 0.00000 0.00000 0.00013 0.00013 1.80454 A2 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A3 2.07451 0.00000 0.00000 -0.00016 -0.00016 2.07435 A4 1.76341 0.00004 0.00000 0.00047 0.00047 1.76388 A5 1.59521 0.00000 0.00000 0.00008 0.00008 1.59529 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12353 0.00004 0.00000 0.00008 0.00008 2.12361 A8 2.05011 -0.00002 0.00000 -0.00020 -0.00020 2.04991 A9 2.05022 -0.00002 0.00000 -0.00029 -0.00029 2.04994 A10 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A11 2.08846 -0.00002 0.00000 -0.00030 -0.00030 2.08816 A12 2.07410 0.00001 0.00000 0.00012 0.00012 2.07422 A13 1.76441 0.00000 0.00000 -0.00011 -0.00011 1.76430 A14 1.59493 0.00000 0.00000 0.00028 0.00028 1.59522 A15 2.00148 0.00001 0.00000 0.00004 0.00004 2.00152 A16 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A17 1.59493 0.00000 0.00000 0.00028 0.00028 1.59522 A18 1.76441 0.00000 0.00000 -0.00011 -0.00011 1.76430 A19 2.07410 0.00001 0.00000 0.00012 0.00012 2.07422 A20 2.08846 -0.00002 0.00000 -0.00030 -0.00030 2.08816 A21 2.00148 0.00001 0.00000 0.00004 0.00004 2.00152 A22 2.12353 0.00004 0.00000 0.00008 0.00008 2.12361 A23 2.05022 -0.00002 0.00000 -0.00029 -0.00029 2.04994 A24 2.05011 -0.00002 0.00000 -0.00020 -0.00020 2.04991 A25 1.80441 0.00000 0.00000 0.00013 0.00013 1.80454 A26 1.59521 0.00000 0.00000 0.00008 0.00008 1.59529 A27 1.76341 0.00004 0.00000 0.00047 0.00047 1.76388 A28 2.07451 0.00000 0.00000 -0.00016 -0.00016 2.07435 A29 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13033 -0.00002 0.00000 -0.00031 -0.00031 1.13002 D2 -1.63877 0.00001 0.00000 0.00098 0.00098 -1.63779 D3 3.07136 0.00002 0.00000 0.00030 0.00030 3.07167 D4 0.30226 0.00005 0.00000 0.00160 0.00160 0.30386 D5 -0.60095 -0.00001 0.00000 -0.00043 -0.00043 -0.60139 D6 2.91313 0.00002 0.00000 0.00086 0.00086 2.91399 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00001 0.00000 0.00012 0.00012 -2.09672 D9 2.17055 0.00000 0.00000 0.00010 0.00011 2.17065 D10 -2.17055 0.00000 0.00000 -0.00010 -0.00011 -2.17065 D11 2.01580 0.00001 0.00000 0.00001 0.00001 2.01581 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00012 -0.00012 2.09672 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 -0.00001 0.00000 -0.00001 -0.00001 -2.01581 D16 -1.13032 0.00002 0.00000 0.00031 0.00031 -1.13001 D17 -3.07270 0.00003 0.00000 0.00050 0.00050 -3.07220 D18 0.60049 0.00002 0.00000 0.00077 0.00077 0.60125 D19 1.63876 -0.00001 0.00000 -0.00097 -0.00097 1.63779 D20 -0.30362 0.00000 0.00000 -0.00078 -0.00078 -0.30440 D21 -2.91362 -0.00001 0.00000 -0.00051 -0.00051 -2.91413 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09633 0.00001 0.00000 0.00023 0.00023 2.09657 D24 -2.17123 0.00002 0.00000 0.00033 0.00033 -2.17090 D25 2.17123 -0.00002 0.00000 -0.00033 -0.00033 2.17090 D26 -2.01562 -0.00001 0.00000 -0.00009 -0.00009 -2.01572 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09633 -0.00001 0.00000 -0.00023 -0.00023 -2.09657 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 0.00001 0.00000 0.00009 0.00009 2.01572 D31 1.13032 -0.00002 0.00000 -0.00031 -0.00031 1.13001 D32 -1.63876 0.00001 0.00000 0.00097 0.00097 -1.63779 D33 -0.60049 -0.00002 0.00000 -0.00077 -0.00077 -0.60125 D34 2.91362 0.00001 0.00000 0.00051 0.00051 2.91413 D35 3.07270 -0.00003 0.00000 -0.00050 -0.00050 3.07220 D36 0.30362 0.00000 0.00000 0.00078 0.00078 0.30440 D37 -1.13033 0.00002 0.00000 0.00031 0.00031 -1.13002 D38 0.60095 0.00001 0.00000 0.00043 0.00043 0.60139 D39 -3.07136 -0.00002 0.00000 -0.00030 -0.00030 -3.07167 D40 1.63877 -0.00001 0.00000 -0.00098 -0.00098 1.63779 D41 -2.91313 -0.00002 0.00000 -0.00086 -0.00086 -2.91399 D42 -0.30226 -0.00005 0.00000 -0.00160 -0.00160 -0.30386 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001296 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-2.267221D-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 3.3641 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5482 3.3641 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3851 60.9862 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6459 121.871 112.9053 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8606 121.6568 113.0457 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0357 98.0434 111.4196 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3988 112.0114 112.9181 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6894 116.4716 106.6567 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6693 125.2988 125.2988 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4628 118.9825 115.7144 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4692 115.7144 118.9825 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.384 100.0 60.9862 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6597 112.9053 121.871 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8373 113.0457 121.6568 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0933 111.4196 98.0434 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3829 112.9181 112.0114 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6765 106.6567 116.4716 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.384 100.0 60.9862 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3829 112.9181 112.0114 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0933 111.4196 98.0434 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8373 113.0457 121.6568 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6597 112.9053 121.871 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6765 106.6567 116.4716 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6693 125.2988 125.2988 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4692 115.7144 118.9825 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4628 118.9825 115.7144 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 60.9862 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3988 112.0114 112.9181 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0357 98.0434 111.4196 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8606 121.6568 113.0457 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6459 121.871 112.9053 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6894 116.4716 106.6567 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7632 98.591 118.5943 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8947 -80.6217 -60.6412 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9761 179.5914 -122.9112 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3182 0.3788 57.8533 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.432 -0.7046 -1.719 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9101 -179.9173 179.0454 -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 -115.0317 -120.4057 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3632 122.1004 119.5845 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3632 -122.1004 -119.5845 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4966 122.8679 120.0097 -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 115.0317 120.4057 -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) -115.4966 -122.8679 -120.0097 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7626 -118.5943 -98.591 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.053 122.9112 -179.5914 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4054 1.719 0.7046 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8939 60.6412 80.6217 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3964 -57.8533 -0.3788 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9381 -179.0454 179.9173 -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) 120.1111 120.4057 115.0317 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4023 -119.5845 -122.1004 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4023 119.5845 122.1004 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4867 -120.0097 -122.8679 -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) -120.1111 -120.4057 -115.0317 -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 120.0097 122.8679 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7626 118.5943 98.591 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8939 -60.6412 -80.6217 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4054 -1.719 -0.7046 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9381 179.0454 -179.9173 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.053 -122.9112 179.5914 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3964 57.8533 0.3788 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7632 -98.591 -118.5943 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.432 0.7046 1.719 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9761 -179.5914 122.9112 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8947 80.6217 60.6412 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9101 179.9173 -179.0454 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3182 -0.3788 -57.8533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895250 2.219583 -1.451197 2 6 0 -0.613723 0.910218 -1.790178 3 6 0 -0.681996 -0.110196 -0.861393 4 6 0 0.864767 0.384244 0.532321 5 6 0 1.395324 1.552433 0.020077 6 6 0 0.651469 2.714009 -0.057523 7 1 0 -0.769415 2.996334 -2.182059 8 1 0 -0.014832 0.742680 -2.668744 9 1 0 2.251569 1.467160 -0.626600 10 1 0 -0.070417 2.919743 0.710914 11 1 0 1.074483 3.585757 -0.520611 12 1 0 -1.655046 2.413198 -0.716918 13 1 0 -0.395188 -1.105867 -1.143738 14 1 0 -1.428488 -0.060080 -0.090513 15 1 0 0.155755 0.446341 1.336971 16 1 0 1.450285 -0.515941 0.519128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381521 0.000000 3 C 2.412720 1.381503 0.000000 4 C 3.224976 2.802960 2.139950 0.000000 5 C 2.802939 2.779520 2.802960 1.381503 0.000000 6 C 2.139889 2.802939 3.224976 2.412720 1.381521 7 H 1.073935 2.128307 3.376734 4.106267 3.408863 8 H 2.106846 1.076391 2.106899 3.339010 3.142291 9 H 3.338948 3.142291 3.339010 2.106899 1.076391 10 H 2.417705 3.254049 3.467955 2.708361 2.120186 11 H 2.571434 3.408863 4.106267 3.376734 2.128307 12 H 1.074217 2.120186 2.708361 3.467955 3.254049 13 H 3.376864 2.128436 1.073936 2.572370 3.409832 14 H 2.707889 2.119949 1.074252 2.417512 3.253666 15 H 3.467402 3.253666 2.417512 1.074252 2.119949 16 H 4.106922 3.409832 2.572370 1.073936 2.128436 6 7 8 9 10 6 C 0.000000 7 H 2.571434 0.000000 8 H 3.338948 2.425947 0.000000 9 H 2.106846 3.726147 3.135569 0.000000 10 H 1.074217 2.977207 4.020545 3.048042 0.000000 11 H 1.073935 2.551037 3.726147 2.425947 1.808598 12 H 2.417705 1.808598 3.048042 4.020545 2.192336 13 H 4.106922 4.248083 2.426405 3.727361 4.444181 14 H 3.467402 3.761729 3.047970 4.020282 3.371348 15 H 2.707889 4.443195 4.020282 3.047970 2.561409 16 H 3.376864 4.955760 3.727361 2.426405 3.762079 11 12 13 14 15 11 H 0.000000 12 H 2.977207 0.000000 13 H 4.955760 3.762079 0.000000 14 H 4.443195 2.561409 1.808497 0.000000 15 H 3.761729 3.371348 2.977718 2.191803 0.000000 16 H 4.248083 4.444181 2.553215 2.977718 1.808497 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 0.691894 1.004175 1.069945 2 6 0 -0.371677 0.182508 1.389760 3 6 0 -0.371677 -1.161474 1.069975 4 6 0 -0.371677 -1.161474 -1.069975 5 6 0 -0.371677 0.182508 -1.389760 6 6 0 0.691894 1.004175 -1.069945 7 1 0 0.630761 2.056476 1.275519 8 1 0 -1.324509 0.650520 1.567785 9 1 0 -1.324509 0.650520 -1.567785 10 1 0 1.686383 0.598902 -1.096168 11 1 0 0.630761 2.056476 -1.275519 12 1 0 1.686383 0.598902 1.096168 13 1 0 -1.241215 -1.756910 1.276608 14 1 0 0.557339 -1.700245 1.095901 15 1 0 0.557339 -1.700245 -1.095901 16 1 0 -1.241215 -1.756910 -1.276608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349067 3.7587307 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 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50443 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25791 1.31738 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46686 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63441 Alpha virt. eigenvalues -- 2.69598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439272 -0.105840 -0.020012 -0.033005 0.081099 2 C 0.439272 5.281998 0.439220 -0.032994 -0.086042 -0.033005 3 C -0.105840 0.439220 5.342094 0.081188 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081188 5.342094 0.439220 -0.105840 5 C -0.033005 -0.086042 -0.032994 0.439220 5.281998 0.439272 6 C 0.081099 -0.033005 -0.020012 -0.105840 0.439272 5.342199 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H -0.043428 0.407739 -0.043418 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043418 0.407739 -0.043428 10 H -0.016281 -0.000076 0.000331 0.000912 -0.054283 0.395204 11 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 12 H 0.395204 -0.054283 0.000912 0.000331 -0.000076 -0.016281 13 H 0.003244 -0.044182 0.392447 -0.009486 0.000416 0.000120 14 H 0.000913 -0.054342 0.395203 -0.016303 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016303 0.395203 -0.054342 0.000913 16 H 0.000120 0.000416 -0.009486 0.392447 -0.044182 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043428 0.000475 -0.016281 -0.009506 0.395204 2 C -0.044215 0.407739 -0.000296 -0.000076 0.000419 -0.054283 3 C 0.003246 -0.043418 0.000470 0.000331 0.000120 0.000912 4 C 0.000120 0.000470 -0.043418 0.000912 0.003246 0.000331 5 C 0.000419 -0.000296 0.407739 -0.054283 -0.044215 -0.000076 6 C -0.009506 0.000475 -0.043428 0.395204 0.392445 -0.016281 7 H 0.468326 -0.002365 -0.000007 0.000227 -0.000082 -0.023482 8 H -0.002365 0.469640 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469640 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477358 -0.023482 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023482 0.468326 0.000227 12 H -0.023482 0.002370 -0.000006 -0.001577 0.000227 0.477358 13 H -0.000059 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044182 -0.054342 -0.000075 0.000416 3 C 0.392447 0.395203 -0.016303 -0.009486 4 C -0.009486 -0.016303 0.395203 0.392447 5 C 0.000416 -0.000075 -0.054342 -0.044182 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468318 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477491 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477491 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468318 Mulliken charges: 1 1 C -0.427234 2 C -0.219554 3 C -0.427179 4 C -0.427179 5 C -0.219554 6 C -0.427234 7 H 0.214966 8 H 0.208788 9 H 0.208788 10 H 0.217662 11 H 0.214966 12 H 0.217662 13 H 0.214933 14 H 0.217618 15 H 0.217618 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005394 Electronic spatial extent (au): = 587.7946 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= -44.8218 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8329 YY= 3.0958 ZZ= -5.9287 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2846 YYY= 1.3941 ZZZ= 0.0000 XYY= -0.2884 XXY= -1.3866 XXZ= 0.0000 XZZ= -2.0280 YZZ= 0.9853 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5779 YYYY= -267.2311 ZZZZ= -435.1627 XXXY= -44.7617 XXXZ= 0.0000 YYYX= -41.7278 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2781 XXZZ= -83.8503 YYZZ= -108.6151 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0165 N-N= 2.288300173259D+02 E-N=-9.960052509745D+02 KE= 2.312128751868D+02 Symmetry A' KE= 1.154362164639D+02 Symmetry A" KE= 1.157766587229D+02 1|1| IMPERIAL COLLEGE-CHWS-114|FTS|RHF|3-21G|C6H10|PTF11|11-Feb-2014|0 ||# opt=qst2 freq hf/3-21g geom=connectivity||ptfantihexopt||0,1|C,-0. 8952503498,2.2195825341,-1.4511971591|C,-0.6137228952,0.910218088,-1.7 901781962|C,-0.6819962626,-0.1101964919,-0.8613926408|C,0.8647668538,0 .384243879,0.5323207883|C,1.3953238014,1.5524326478,0.0200766071|C,0.6 514690112,2.7140089181,-0.0575231558|H,-0.7694153791,2.9963339572,-2.1 820591864|H,-0.0148317302,0.7426795218,-2.6687440128|H,2.2515688205,1. 4671601595,-0.6266000996|H,-0.0704172195,2.9197427616,0.7109140388|H,1 .0744832371,3.5857570603,-0.5206113305|H,-1.6550457193,2.4131982915,-0 .7169180558|H,-0.395187982,-1.1058670368,-1.1437378604|H,-1.4284881021 ,-0.060080134,-0.0905133193|H,0.1557546972,0.4463410426,1.3369712393|H ,1.4502848092,-0.5159407308,0.5191284084||Version=EM64W-G09RevD.01|Sta te=1-A'|HF=-231.6028022|RMSD=1.883e-009|RMSF=4.114e-005|Dipole=-0.0427 429,0.0077007,0.0447048|Quadrupole=-1.3240331,1.9972407,-0.6732076,-1. 1045617,-3.0305839,-1.0464352|PG=CS [X(C6H10)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 19:11:37 2014. 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=2,116=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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.chk" ------------- ptfantihexopt ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8952503498,2.2195825341,-1.4511971591 C,0,-0.6137228952,0.910218088,-1.7901781962 C,0,-0.6819962626,-0.1101964919,-0.8613926408 C,0,0.8647668538,0.384243879,0.5323207883 C,0,1.3953238014,1.5524326478,0.0200766071 C,0,0.6514690112,2.7140089181,-0.0575231558 H,0,-0.7694153791,2.9963339572,-2.1820591864 H,0,-0.0148317302,0.7426795218,-2.6687440128 H,0,2.2515688205,1.4671601595,-0.6266000996 H,0,-0.0704172195,2.9197427616,0.7109140388 H,0,1.0744832371,3.5857570603,-0.5206113305 H,0,-1.6550457193,2.4131982915,-0.7169180558 H,0,-0.395187982,-1.1058670368,-1.1437378604 H,0,-1.4284881021,-0.060080134,-0.0905133193 H,0,0.1557546972,0.4463410426,1.3369712393 H,0,1.4502848092,-0.5159407308,0.5191284084 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3851 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6459 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8606 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0357 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3988 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6894 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6693 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4628 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4692 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.384 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6597 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8373 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0933 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3829 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6765 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.384 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3829 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0933 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8373 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6597 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6765 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6693 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4692 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4628 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3851 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3988 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0357 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8606 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6459 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6894 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7632 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8947 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9761 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3182 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.432 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9101 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) 124.3632 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3632 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4966 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) -115.4966 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7626 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.053 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4054 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8939 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3964 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9381 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1111 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4023 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4023 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) -120.1111 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) 64.7626 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8939 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4054 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9381 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.053 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3964 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7632 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.432 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9761 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8947 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9101 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3182 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 -0.895250 2.219583 -1.451197 2 6 0 -0.613723 0.910218 -1.790178 3 6 0 -0.681996 -0.110196 -0.861393 4 6 0 0.864767 0.384244 0.532321 5 6 0 1.395324 1.552433 0.020077 6 6 0 0.651469 2.714009 -0.057523 7 1 0 -0.769415 2.996334 -2.182059 8 1 0 -0.014832 0.742680 -2.668744 9 1 0 2.251569 1.467160 -0.626600 10 1 0 -0.070417 2.919743 0.710914 11 1 0 1.074483 3.585757 -0.520611 12 1 0 -1.655046 2.413198 -0.716918 13 1 0 -0.395188 -1.105867 -1.143738 14 1 0 -1.428488 -0.060080 -0.090513 15 1 0 0.155755 0.446341 1.336971 16 1 0 1.450285 -0.515941 0.519128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381521 0.000000 3 C 2.412720 1.381503 0.000000 4 C 3.224976 2.802960 2.139950 0.000000 5 C 2.802939 2.779520 2.802960 1.381503 0.000000 6 C 2.139889 2.802939 3.224976 2.412720 1.381521 7 H 1.073935 2.128307 3.376734 4.106267 3.408863 8 H 2.106846 1.076391 2.106899 3.339010 3.142291 9 H 3.338948 3.142291 3.339010 2.106899 1.076391 10 H 2.417705 3.254049 3.467955 2.708361 2.120186 11 H 2.571434 3.408863 4.106267 3.376734 2.128307 12 H 1.074217 2.120186 2.708361 3.467955 3.254049 13 H 3.376864 2.128436 1.073936 2.572370 3.409832 14 H 2.707889 2.119949 1.074252 2.417512 3.253666 15 H 3.467402 3.253666 2.417512 1.074252 2.119949 16 H 4.106922 3.409832 2.572370 1.073936 2.128436 6 7 8 9 10 6 C 0.000000 7 H 2.571434 0.000000 8 H 3.338948 2.425947 0.000000 9 H 2.106846 3.726147 3.135569 0.000000 10 H 1.074217 2.977207 4.020545 3.048042 0.000000 11 H 1.073935 2.551037 3.726147 2.425947 1.808598 12 H 2.417705 1.808598 3.048042 4.020545 2.192336 13 H 4.106922 4.248083 2.426405 3.727361 4.444181 14 H 3.467402 3.761729 3.047970 4.020282 3.371348 15 H 2.707889 4.443195 4.020282 3.047970 2.561409 16 H 3.376864 4.955760 3.727361 2.426405 3.762079 11 12 13 14 15 11 H 0.000000 12 H 2.977207 0.000000 13 H 4.955760 3.762079 0.000000 14 H 4.443195 2.561409 1.808497 0.000000 15 H 3.761729 3.371348 2.977718 2.191803 0.000000 16 H 4.248083 4.444181 2.553215 2.977718 1.808497 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 0.691894 1.004175 1.069945 2 6 0 -0.371677 0.182508 1.389760 3 6 0 -0.371677 -1.161474 1.069975 4 6 0 -0.371677 -1.161474 -1.069975 5 6 0 -0.371677 0.182508 -1.389760 6 6 0 0.691894 1.004175 -1.069945 7 1 0 0.630761 2.056476 1.275519 8 1 0 -1.324509 0.650520 1.567785 9 1 0 -1.324509 0.650520 -1.567785 10 1 0 1.686383 0.598902 -1.096168 11 1 0 0.630761 2.056476 -1.275519 12 1 0 1.686383 0.598902 1.096168 13 1 0 -1.241215 -1.756910 1.276608 14 1 0 0.557339 -1.700245 1.095901 15 1 0 0.557339 -1.700245 -1.095901 16 1 0 -1.241215 -1.756910 -1.276608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349067 3.7587307 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 228.8300173259 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: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate2.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) = -231.602802232 A.U. after 1 cycles NFock= 1 Conv=0.19D-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= 7.25D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-14 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.96D-02 8.37D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.46D-03 1.23D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.98D-05 1.10D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.81D-07 9.65D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.72D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.68D-11 1.51D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.08D-13 1.01D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.21D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50443 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25791 1.31738 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46686 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63441 Alpha virt. eigenvalues -- 2.69598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439272 -0.105840 -0.020012 -0.033005 0.081099 2 C 0.439272 5.281998 0.439220 -0.032994 -0.086042 -0.033005 3 C -0.105840 0.439220 5.342094 0.081188 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081188 5.342094 0.439220 -0.105840 5 C -0.033005 -0.086042 -0.032994 0.439220 5.281998 0.439272 6 C 0.081099 -0.033005 -0.020012 -0.105840 0.439272 5.342199 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H -0.043428 0.407739 -0.043418 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043418 0.407739 -0.043428 10 H -0.016281 -0.000076 0.000331 0.000912 -0.054283 0.395204 11 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 12 H 0.395204 -0.054283 0.000912 0.000331 -0.000076 -0.016281 13 H 0.003244 -0.044182 0.392447 -0.009486 0.000416 0.000120 14 H 0.000913 -0.054342 0.395203 -0.016303 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016303 0.395203 -0.054342 0.000913 16 H 0.000120 0.000416 -0.009486 0.392447 -0.044182 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043428 0.000475 -0.016281 -0.009506 0.395204 2 C -0.044215 0.407739 -0.000296 -0.000076 0.000419 -0.054283 3 C 0.003246 -0.043418 0.000470 0.000331 0.000120 0.000912 4 C 0.000120 0.000470 -0.043418 0.000912 0.003246 0.000331 5 C 0.000419 -0.000296 0.407739 -0.054283 -0.044215 -0.000076 6 C -0.009506 0.000475 -0.043428 0.395204 0.392445 -0.016281 7 H 0.468326 -0.002365 -0.000007 0.000227 -0.000082 -0.023482 8 H -0.002365 0.469640 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469640 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477358 -0.023482 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023482 0.468326 0.000227 12 H -0.023482 0.002370 -0.000006 -0.001577 0.000227 0.477358 13 H -0.000059 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044182 -0.054342 -0.000075 0.000416 3 C 0.392447 0.395203 -0.016303 -0.009486 4 C -0.009486 -0.016303 0.395203 0.392447 5 C 0.000416 -0.000075 -0.054342 -0.044182 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468318 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477491 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477491 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468318 Mulliken charges: 1 1 C -0.427234 2 C -0.219554 3 C -0.427179 4 C -0.427179 5 C -0.219554 6 C -0.427234 7 H 0.214966 8 H 0.208788 9 H 0.208788 10 H 0.217662 11 H 0.214966 12 H 0.217662 13 H 0.214933 14 H 0.217618 15 H 0.217618 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005394 APT charges: 1 1 C 0.064225 2 C -0.168814 3 C 0.064387 4 C 0.064387 5 C -0.168814 6 C 0.064225 7 H 0.004967 8 H 0.022933 9 H 0.022933 10 H 0.003731 11 H 0.004967 12 H 0.003731 13 H 0.004918 14 H 0.003654 15 H 0.003654 16 H 0.004918 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072923 2 C -0.145881 3 C 0.072958 4 C 0.072958 5 C -0.145881 6 C 0.072923 Electronic spatial extent (au): = 587.7946 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= -44.8218 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8329 YY= 3.0958 ZZ= -5.9287 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2846 YYY= 1.3941 ZZZ= 0.0000 XYY= -0.2884 XXY= -1.3866 XXZ= 0.0000 XZZ= -2.0280 YZZ= 0.9853 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5779 YYYY= -267.2311 ZZZZ= -435.1627 XXXY= -44.7617 XXXZ= 0.0000 YYYX= -41.7278 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2781 XXZZ= -83.8503 YYZZ= -108.6151 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0165 N-N= 2.288300173259D+02 E-N=-9.960052509696D+02 KE= 2.312128751842D+02 Symmetry A' KE= 1.154362164644D+02 Symmetry A" KE= 1.157766587198D+02 Exact polarizability: 54.977 9.459 69.595 0.000 0.000 63.747 Approx polarizability: 52.756 10.513 68.998 0.000 0.000 59.553 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2217 -1.5560 -0.0012 -0.0009 0.0017 4.2566 Low frequencies --- 7.8246 155.3803 382.0866 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4885245 0.9938665 6.2425853 Diagonal vibrational hyperpolarizability: 4.9374178 -10.7986358 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 -- -840.2217 155.3803 382.0866 Red. masses -- 8.4474 2.2247 5.3922 Frc consts -- 3.5137 0.0316 0.4638 IR Inten -- 1.6115 0.0000 0.0605 Raman Activ -- 27.0422 0.1945 42.0991 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 -- 395.2669 442.0180 459.4144 Red. masses -- 4.5464 2.1410 2.1543 Frc consts -- 0.4185 0.2465 0.2679 IR Inten -- 0.0000 12.1922 0.0036 Raman Activ -- 21.0870 18.1849 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 -- 459.8631 494.3124 858.5542 Red. masses -- 1.7178 1.8143 1.4368 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7786 0.0418 0.1412 Raman Activ -- 0.6401 8.2095 5.1448 Depolar (P) -- 0.7500 0.1988 0.7303 Depolar (U) -- 0.8571 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.02 0.02 0.08 0.05 0.00 -0.04 0.00 2 6 0.11 -0.05 -0.03 0.07 -0.04 -0.10 0.00 0.00 0.13 3 6 -0.06 -0.07 0.01 -0.05 -0.07 0.05 0.03 0.03 0.00 4 6 0.06 0.07 0.01 -0.05 -0.07 -0.05 0.03 0.03 0.00 5 6 -0.11 0.05 -0.03 0.07 -0.04 0.10 0.00 0.00 -0.13 6 6 -0.01 -0.09 0.02 0.02 0.08 -0.05 0.00 -0.04 0.00 7 1 -0.27 0.09 -0.03 -0.24 0.08 -0.01 -0.13 0.03 -0.37 8 1 0.09 -0.04 -0.13 0.04 -0.02 -0.31 -0.06 0.03 -0.23 9 1 -0.09 0.04 -0.13 0.04 -0.02 0.31 -0.06 0.03 0.23 10 1 -0.12 -0.35 0.09 0.11 0.30 -0.12 0.04 0.07 -0.22 11 1 0.27 -0.09 -0.03 -0.24 0.08 0.01 -0.13 0.03 0.37 12 1 0.12 0.35 0.09 0.11 0.30 0.12 0.04 0.07 0.22 13 1 -0.23 0.16 -0.03 -0.21 0.14 -0.01 -0.10 0.08 -0.39 14 1 -0.20 -0.30 0.09 -0.17 -0.27 0.12 -0.03 -0.07 0.20 15 1 0.20 0.30 0.09 -0.17 -0.27 -0.12 -0.03 -0.07 -0.20 16 1 0.23 -0.16 -0.03 -0.21 0.14 0.01 -0.10 0.08 0.39 10 11 12 A' A" A' Frequencies -- 865.3414 872.1685 886.1048 Red. masses -- 1.2610 1.4578 1.0880 Frc consts -- 0.5563 0.6534 0.5033 IR Inten -- 15.7681 71.8099 7.4840 Raman Activ -- 1.1293 6.2380 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 -- 981.2134 1085.1655 1105.7655 Red. masses -- 1.2296 1.0422 1.8291 Frc consts -- 0.6975 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6388 Raman Activ -- 0.7755 3.8299 7.1572 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 -0.02 0.02 0.01 -0.04 -0.10 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.11 3 6 0.07 0.00 0.00 0.03 0.00 -0.01 0.05 0.09 0.04 4 6 -0.07 0.00 0.00 -0.03 0.00 -0.01 0.05 0.09 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.11 6 6 0.05 -0.05 0.00 0.02 -0.02 0.01 -0.04 -0.10 -0.04 7 1 0.22 0.02 0.27 0.20 0.07 -0.25 -0.30 -0.08 -0.18 8 1 -0.06 -0.13 0.00 -0.09 -0.17 0.00 0.10 -0.05 0.41 9 1 0.06 0.13 0.00 0.09 0.17 0.00 0.10 -0.05 -0.41 10 1 0.13 0.16 -0.27 0.12 0.23 0.24 0.02 0.07 0.09 11 1 -0.22 -0.02 0.27 -0.20 -0.07 -0.25 -0.30 -0.08 0.18 12 1 -0.13 -0.16 -0.27 -0.12 -0.23 0.24 0.02 0.07 -0.09 13 1 -0.12 0.18 -0.27 -0.06 0.20 0.25 -0.12 0.29 -0.18 14 1 -0.05 -0.20 0.27 -0.11 -0.23 -0.24 -0.04 -0.06 -0.09 15 1 0.05 0.20 0.27 0.11 0.23 -0.24 -0.04 -0.06 0.09 16 1 0.12 -0.18 -0.27 0.06 -0.20 0.25 -0.12 0.29 0.18 16 17 18 A' A" A' Frequencies -- 1119.2441 1131.0138 1160.6394 Red. masses -- 1.0766 1.9142 1.2594 Frc consts -- 0.7946 1.4427 0.9996 IR Inten -- 0.2039 26.3811 0.1532 Raman Activ -- 0.0001 0.1120 19.3100 Depolar (P) -- 0.7400 0.7500 0.3199 Depolar (U) -- 0.8506 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.05 0.13 0.01 -0.03 -0.05 -0.03 2 6 0.00 0.00 0.00 -0.03 0.01 0.03 0.02 -0.01 0.03 3 6 -0.04 0.00 0.01 -0.07 -0.12 0.01 0.02 0.06 -0.03 4 6 -0.04 0.00 -0.01 0.07 0.12 0.01 0.02 0.06 0.03 5 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.02 -0.01 -0.03 6 6 0.02 -0.03 0.01 -0.05 -0.13 0.01 -0.03 -0.05 0.03 7 1 -0.21 -0.08 0.19 0.38 0.17 -0.05 -0.18 -0.14 0.36 8 1 0.12 0.24 0.00 -0.07 0.03 -0.18 0.00 0.00 -0.13 9 1 0.12 0.24 0.00 0.07 -0.03 -0.18 0.00 0.00 0.13 10 1 0.12 0.22 0.25 0.03 0.08 -0.17 0.00 0.03 -0.24 11 1 -0.21 -0.08 -0.19 -0.38 -0.17 -0.05 -0.18 -0.14 -0.36 12 1 0.12 0.22 -0.25 -0.03 -0.08 -0.17 0.00 0.03 0.24 13 1 0.07 -0.22 -0.19 0.10 -0.40 -0.05 0.00 0.22 0.36 14 1 0.10 0.23 0.25 0.05 0.07 -0.17 -0.02 -0.02 0.24 15 1 0.10 0.23 -0.25 -0.05 -0.07 -0.17 -0.02 -0.02 -0.24 16 1 0.07 -0.22 0.19 -0.10 0.40 -0.05 0.00 0.22 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5327 1188.1456 1198.1498 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9722 1.0135 1.0458 IR Inten -- 31.5832 0.0000 0.0002 Raman Activ -- 2.9820 5.4066 6.9305 Depolar (P) -- 0.7500 0.1491 0.7500 Depolar (U) -- 0.8571 0.2596 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.04 0.03 -0.02 0.00 0.01 -0.07 2 6 -0.03 0.02 -0.06 -0.05 0.02 -0.03 0.01 0.01 0.00 3 6 0.02 -0.03 0.03 0.00 -0.05 -0.02 0.00 0.01 0.07 4 6 -0.02 0.03 0.03 0.00 -0.05 0.02 0.00 -0.01 0.07 5 6 0.03 -0.02 -0.06 -0.05 0.02 0.03 -0.01 -0.01 0.00 6 6 -0.03 0.00 0.03 0.04 0.03 0.02 0.00 -0.01 -0.07 7 1 0.01 0.07 -0.35 0.04 0.04 -0.03 0.01 -0.06 0.33 8 1 0.05 -0.02 0.46 0.02 -0.01 0.44 0.01 0.01 0.00 9 1 -0.05 0.02 0.46 0.02 -0.01 -0.44 -0.01 -0.01 0.00 10 1 -0.04 -0.01 0.09 0.03 0.01 -0.38 0.01 0.02 0.36 11 1 -0.01 -0.07 -0.35 0.04 0.04 0.03 -0.01 0.06 0.33 12 1 0.04 0.01 0.09 0.03 0.01 0.38 -0.01 -0.02 0.36 13 1 -0.05 -0.05 -0.35 0.00 -0.06 -0.03 -0.06 -0.03 -0.33 14 1 0.02 -0.03 0.09 0.01 -0.03 0.38 -0.01 -0.02 -0.36 15 1 -0.02 0.03 0.09 0.01 -0.03 -0.38 0.01 0.02 -0.36 16 1 0.05 0.05 -0.35 0.00 -0.06 0.03 0.06 0.03 -0.33 22 23 24 A" A' A" Frequencies -- 1218.4630 1396.2971 1403.0650 Red. masses -- 1.2706 1.4490 2.0930 Frc consts -- 1.1114 1.6644 2.4275 IR Inten -- 20.4077 3.5281 2.1034 Raman Activ -- 3.2366 7.0405 2.6149 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.07 -0.07 -0.02 -0.02 0.09 -0.02 -0.03 2 6 0.00 0.00 -0.02 0.04 0.09 0.00 -0.15 0.07 0.04 3 6 0.01 0.03 0.07 0.03 -0.06 0.02 0.07 -0.06 -0.03 4 6 -0.01 -0.03 0.07 0.03 -0.06 -0.02 -0.07 0.06 -0.03 5 6 0.00 0.00 -0.02 0.04 0.09 0.00 0.15 -0.07 0.04 6 6 0.02 0.03 0.07 -0.07 -0.02 0.02 -0.09 0.02 -0.03 7 1 -0.11 0.00 -0.13 -0.09 -0.05 0.11 -0.06 -0.05 0.15 8 1 -0.02 0.01 -0.14 0.22 0.45 0.00 -0.16 0.08 0.04 9 1 0.02 -0.01 -0.14 0.22 0.45 0.00 0.16 -0.08 0.04 10 1 -0.02 -0.06 -0.45 -0.13 -0.15 -0.23 -0.24 -0.34 -0.06 11 1 0.11 0.00 -0.13 -0.09 -0.05 -0.11 0.06 0.05 0.15 12 1 0.02 0.06 -0.45 -0.13 -0.15 0.23 0.24 0.34 -0.06 13 1 -0.06 0.09 -0.13 0.01 -0.10 -0.11 0.00 0.08 0.15 14 1 -0.03 -0.05 -0.45 -0.04 -0.20 -0.23 -0.12 -0.40 -0.06 15 1 0.03 0.05 -0.45 -0.04 -0.20 0.23 0.12 0.40 -0.06 16 1 0.06 -0.09 -0.13 0.01 -0.10 0.11 0.00 -0.08 0.15 25 26 27 A' A" A' Frequencies -- 1417.6452 1423.3303 1582.8935 Red. masses -- 1.8756 1.3474 1.3357 Frc consts -- 2.2209 1.6082 1.9718 IR Inten -- 0.1045 0.0000 10.4145 Raman Activ -- 9.9328 8.8688 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 -- 1599.6881 1671.4129 1686.9562 Red. masses -- 1.1986 1.2689 1.4800 Frc consts -- 1.8072 2.0885 2.4816 IR Inten -- 0.0000 0.5768 0.7273 Raman Activ -- 9.3518 3.5416 22.4064 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 -- 1687.1586 1747.3272 3301.9275 Red. masses -- 1.2578 2.8505 1.0714 Frc consts -- 2.1094 5.1276 6.8821 IR Inten -- 7.8137 0.0000 0.4881 Raman Activ -- 11.5632 22.2109 20.8883 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 -- 3302.9200 3307.1656 3308.9658 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8067 6.9704 6.9345 IR Inten -- 0.0136 27.3935 30.9810 Raman Activ -- 26.9809 77.9569 2.0220 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 -- 3317.5519 3324.6711 3379.8077 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8458 6.9313 7.5046 IR Inten -- 30.9436 1.1417 0.0012 Raman Activ -- 0.3278 361.5535 23.4659 Depolar (P) -- 0.5998 0.0783 0.7500 Depolar (U) -- 0.7498 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 3396.8660 3403.6904 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5732 7.6031 IR Inten -- 1.5665 12.5505 40.0654 Raman Activ -- 36.0283 91.9708 97.7892 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 -- 397.96655 480.14645 758.21233 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 398739.8 (Joules/Mol) 95.30109 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.56 549.74 568.70 635.96 660.99 (Kelvin) 661.64 711.20 1235.27 1245.03 1254.85 1274.91 1411.75 1561.31 1590.95 1610.34 1627.27 1669.90 1672.62 1709.47 1723.87 1753.09 2008.96 2018.70 2039.67 2047.85 2277.43 2301.59 2404.79 2427.15 2427.44 2514.01 4750.73 4752.16 4758.27 4760.86 4773.21 4783.45 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 21.560 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.055 15.598 8.938 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257898D-56 -56.588552 -130.299957 Total V=0 0.185162D+14 13.267552 30.549668 Vib (Bot) 0.647588D-69 -69.188701 -159.312873 Vib (Bot) 1 0.130293D+01 0.114919 0.264612 Vib (Bot) 2 0.472514D+00 -0.325585 -0.749687 Vib (Bot) 3 0.452483D+00 -0.344397 -0.793004 Vib (Bot) 4 0.390466D+00 -0.408416 -0.940413 Vib (Bot) 5 0.370407D+00 -0.431320 -0.993152 Vib (Bot) 6 0.369909D+00 -0.431906 -0.994499 Vib (Bot) 7 0.334163D+00 -0.476042 -1.096127 Vib (V=0) 0.464946D+01 0.667403 1.536752 Vib (V=0) 1 0.189557D+01 0.277740 0.639519 Vib (V=0) 2 0.118795D+01 0.074797 0.172226 Vib (V=0) 3 0.117435D+01 0.069796 0.160711 Vib (V=0) 4 0.113440D+01 0.054766 0.126104 Vib (V=0) 5 0.112226D+01 0.050092 0.115340 Vib (V=0) 6 0.112196D+01 0.049977 0.115076 Vib (V=0) 7 0.110139D+01 0.041939 0.096569 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134352 11.822282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098745 -0.000056885 -0.000041127 2 6 -0.000120754 0.000011438 0.000009123 3 6 -0.000020418 0.000041804 -0.000021837 4 6 0.000007513 0.000050732 0.000003331 5 6 -0.000006989 0.000047804 0.000111631 6 6 0.000053289 -0.000071415 -0.000082085 7 1 -0.000042741 -0.000022217 -0.000026303 8 1 0.000028659 0.000009656 0.000050908 9 1 -0.000052442 -0.000016268 -0.000022168 10 1 -0.000012413 -0.000008252 0.000012144 11 1 0.000034104 0.000002348 0.000042938 12 1 -0.000008120 -0.000006880 0.000016012 13 1 0.000028688 0.000017230 -0.000021352 14 1 -0.000000591 -0.000005826 0.000001659 15 1 0.000000411 -0.000005505 0.000002561 16 1 0.000013060 0.000012235 -0.000035434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120754 RMS 0.000041138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093860 RMS 0.000024130 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07806 0.00294 0.00917 0.01562 0.01654 Eigenvalues --- 0.01700 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05486 0.05885 0.06443 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07537 Eigenvalues --- 0.08521 0.08741 0.10157 0.13075 0.13197 Eigenvalues --- 0.14244 0.16300 0.22102 0.38543 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 -0.55524 0.55503 -0.15005 -0.15005 0.15004 R5 D6 D41 D34 D21 1 0.15004 0.11755 -0.11755 -0.11738 0.11738 Angle between quadratic step and forces= 53.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039021 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 6.66D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00009 0.00000 -0.00014 -0.00014 2.61055 R2 4.04380 0.00004 0.00000 0.00018 0.00018 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 4.04392 0.00001 0.00000 0.00006 0.00006 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 -0.00014 -0.00014 2.61055 R14 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R15 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A2 2.08821 -0.00001 0.00000 -0.00012 -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 -0.00006 -0.00006 2.00165 A7 2.12353 0.00004 0.00000 0.00026 0.00026 2.12379 A8 2.05011 -0.00002 0.00000 -0.00022 -0.00022 2.04989 A9 2.05022 -0.00002 0.00000 -0.00033 -0.00033 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 0.00028 0.00028 2.07439 A13 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A14 1.59493 0.00000 0.00000 0.00019 0.00019 1.59512 A15 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A16 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A17 1.59493 0.00000 0.00000 0.00019 0.00019 1.59512 A18 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A19 2.07410 0.00001 0.00000 0.00028 0.00028 2.07439 A20 2.08846 -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 2.05022 -0.00002 0.00000 -0.00033 -0.00033 2.04989 A24 2.05011 -0.00002 0.00000 -0.00022 -0.00022 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 2.08821 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13033 -0.00002 0.00000 -0.00018 -0.00018 1.13015 D2 -1.63877 0.00001 0.00000 0.00077 0.00077 -1.63801 D3 3.07136 0.00002 0.00000 0.00058 0.00058 3.07194 D4 0.30226 0.00005 0.00000 0.00153 0.00153 0.30379 D5 -0.60095 -0.00001 0.00000 -0.00004 -0.00004 -0.60100 D6 2.91313 0.00002 0.00000 0.00090 0.00090 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00001 0.00000 0.00015 0.00015 -2.09669 D9 2.17055 0.00000 0.00000 0.00015 0.00015 2.17070 D10 -2.17055 0.00000 0.00000 -0.00015 -0.00015 -2.17070 D11 2.01580 0.00001 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00015 -0.00015 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 -0.00001 0.00000 0.00000 0.00000 -2.01580 D16 -1.13032 0.00002 0.00000 0.00017 0.00017 -1.13015 D17 -3.07270 0.00003 0.00000 0.00076 0.00076 -3.07194 D18 0.60049 0.00002 0.00000 0.00051 0.00051 0.60100 D19 1.63876 -0.00001 0.00000 -0.00075 -0.00075 1.63801 D20 -0.30362 0.00000 0.00000 -0.00016 -0.00016 -0.30379 D21 -2.91362 -0.00001 0.00000 -0.00042 -0.00042 -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 -2.17123 0.00002 0.00000 0.00053 0.00053 -2.17070 D25 2.17123 -0.00002 0.00000 -0.00053 -0.00053 2.17070 D26 -2.01562 -0.00001 0.00000 -0.00018 -0.00018 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09633 -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 1.13032 -0.00002 0.00000 -0.00017 -0.00017 1.13015 D32 -1.63876 0.00001 0.00000 0.00075 0.00075 -1.63801 D33 -0.60049 -0.00002 0.00000 -0.00051 -0.00051 -0.60100 D34 2.91362 0.00001 0.00000 0.00042 0.00042 2.91404 D35 3.07270 -0.00003 0.00000 -0.00076 -0.00076 3.07194 D36 0.30362 0.00000 0.00000 0.00016 0.00016 0.30379 D37 -1.13033 0.00002 0.00000 0.00018 0.00018 -1.13015 D38 0.60095 0.00001 0.00000 0.00004 0.00004 0.60100 D39 -3.07136 -0.00002 0.00000 -0.00058 -0.00058 -3.07194 D40 1.63877 -0.00001 0.00000 -0.00077 -0.00077 1.63801 D41 -2.91313 -0.00002 0.00000 -0.00090 -0.00090 -2.91404 D42 -0.30226 -0.00005 0.00000 -0.00153 -0.00153 -0.30379 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001191 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-2.584619D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3851 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6459 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8606 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0357 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3988 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6894 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6693 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4628 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4692 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.384 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6597 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8373 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0933 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3829 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6765 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.384 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3829 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0933 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8373 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6597 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6765 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6693 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4692 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4628 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3988 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0357 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8606 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6459 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6894 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7632 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8947 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9761 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3182 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.432 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9101 -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) 124.3632 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3632 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4966 -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) -115.4966 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7626 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.053 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4054 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8939 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3964 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9381 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1111 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4023 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4023 -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) -120.1111 -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) 64.7626 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8939 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4054 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9381 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.053 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3964 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7632 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.432 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9761 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8947 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9101 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3182 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RHF|3-21G|C6H10|PTF11|11-Feb-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ptf antihexopt||0,1|C,-0.8952503498,2.2195825341,-1.4511971591|C,-0.613722 8952,0.910218088,-1.7901781962|C,-0.6819962626,-0.1101964919,-0.861392 6408|C,0.8647668538,0.384243879,0.5323207883|C,1.3953238014,1.55243264 78,0.0200766071|C,0.6514690112,2.7140089181,-0.0575231558|H,-0.7694153 791,2.9963339572,-2.1820591864|H,-0.0148317302,0.7426795218,-2.6687440 128|H,2.2515688205,1.4671601595,-0.6266000996|H,-0.0704172195,2.919742 7616,0.7109140388|H,1.0744832371,3.5857570603,-0.5206113305|H,-1.65504 57193,2.4131982915,-0.7169180558|H,-0.395187982,-1.1058670368,-1.14373 78604|H,-1.4284881021,-0.060080134,-0.0905133193|H,0.1557546972,0.4463 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 19:11:43 2014.