Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 764. 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 26-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.46709 -1.0219 -1.23133 C -3.87717 -0.15232 -0.37552 C -4.73337 0.86861 0.39664 C -4.28012 2.2956 0.03628 C -5.13632 3.31653 0.80844 C -4.54641 4.1861 1.66424 H -3.87219 -1.73124 -1.76782 H -2.81651 -0.1751 -0.23631 H -6.19698 3.3393 0.66923 H -3.48574 4.16333 1.80345 H -5.1413 4.89545 2.20074 H -5.52775 -0.99912 -1.37053 H -4.614 0.71135 1.44827 H -5.76255 0.74373 0.13189 H -3.25094 2.42048 0.30103 H -4.39949 2.45286 -1.01535 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.28012 2.2956 0.03628 C -5.13632 3.31653 0.80844 C -4.54641 4.1861 1.66424 C -4.46709 -1.0219 -1.23133 C -3.87717 -0.15232 -0.37552 C -4.73337 0.86861 0.39664 H -4.39949 2.45286 -1.01535 H -6.19698 3.3393 0.66923 H -2.81651 -0.1751 -0.23631 H -5.76255 0.74373 0.13189 H -4.614 0.71135 1.44827 H -3.25094 2.42048 0.30103 H -5.1413 4.89545 2.20074 H -3.48574 4.16333 1.80345 H -5.52775 -0.99912 -1.37053 H -3.87219 -1.73124 -1.76782 Iteration 1 RMS(Cart)= 0.15830556 RMS(Int)= 0.65831971 Iteration 2 RMS(Cart)= 0.14333875 RMS(Int)= 0.58051114 Iteration 3 RMS(Cart)= 0.12405271 RMS(Int)= 0.50886240 Iteration 4 RMS(Cart)= 0.09355011 RMS(Int)= 0.44440650 Iteration 5 RMS(Cart)= 0.08184522 RMS(Int)= 0.38481004 Iteration 6 RMS(Cart)= 0.07558619 RMS(Int)= 0.32931651 Iteration 7 RMS(Cart)= 0.07200454 RMS(Int)= 0.27763154 Iteration 8 RMS(Cart)= 0.06864193 RMS(Int)= 0.23077406 Iteration 9 RMS(Cart)= 0.06459048 RMS(Int)= 0.19032850 Iteration 10 RMS(Cart)= 0.05755123 RMS(Int)= 0.15807827 Iteration 11 RMS(Cart)= 0.05128677 RMS(Int)= 0.13480118 Iteration 12 RMS(Cart)= 0.03291102 RMS(Int)= 0.12041274 Iteration 13 RMS(Cart)= 0.02808364 RMS(Int)= 0.11025497 Iteration 14 RMS(Cart)= 0.02736294 RMS(Int)= 0.10332114 Iteration 15 RMS(Cart)= 0.02602498 RMS(Int)= 0.09949809 Iteration 16 RMS(Cart)= 0.02234547 RMS(Int)= 0.09850199 Iteration 17 RMS(Cart)= 0.00092765 RMS(Int)= 0.09850947 Iteration 18 RMS(Cart)= 0.00029975 RMS(Int)= 0.09851107 Iteration 19 RMS(Cart)= 0.00009742 RMS(Int)= 0.09851106 Iteration 20 RMS(Cart)= 0.00003446 RMS(Int)= 0.09851087 Iteration 21 RMS(Cart)= 0.00001258 RMS(Int)= 0.09851075 Iteration 22 RMS(Cart)= 0.00000468 RMS(Int)= 0.09851069 Iteration 23 RMS(Cart)= 0.00000176 RMS(Int)= 0.09851066 Iteration 24 RMS(Cart)= 0.00000067 RMS(Int)= 0.09851065 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.09851064 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.09851064 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.09851064 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.09851064 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.09851064 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.09851064 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.09851064 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.09851064 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.09851064 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5610 2.6655 0.1746 0.1045 0.5985 2 11.2615 7.1382 -4.1757 -4.1233 0.9875 3 2.0220 2.0220 0.0000 0.0000 4 2.0220 2.0220 0.0000 0.0000 5 2.9102 2.6655 -0.1746 -0.2447 1.4015 6 2.0220 2.0220 0.0000 0.0000 7 2.9102 7.1382 4.1757 4.2280 1.0125 8 2.0220 2.0220 0.0000 0.0000 9 2.0220 2.0220 0.0000 0.0000 10 2.9102 2.6655 -0.1746 -0.2447 1.4015 11 2.0220 2.0220 0.0000 0.0000 12 2.0220 2.0220 0.0000 0.0000 13 2.5610 2.6655 0.1746 0.1045 0.5985 14 2.0220 2.0220 0.0000 0.0000 15 2.0220 2.0220 0.0000 0.0000 16 2.0220 2.0220 0.0000 0.0000 17 0.5320 0.9590 0.6893 0.4270 0.6194 18 2.0944 1.9449 -0.0919 -0.1495 1.6273 19 2.0944 2.2435 -0.0919 0.1491 -1.6225 20 2.5506 2.4101 -0.3200 -0.1405 0.4391 21 1.6022 1.7063 0.1542 0.1041 0.6751 22 2.0944 2.0226 -0.0919 -0.0718 0.7812 23 2.0944 2.0300 0.0000 -0.0644 24 2.0944 2.1262 0.0000 0.0319 25 2.0944 2.1262 0.0000 0.0319 26 1.9106 0.9590 -0.6893 -0.9517 1.3806 27 1.9106 1.9449 0.0919 0.0342 0.3727 28 1.9106 2.2435 0.0919 0.3328 3.6225 29 1.9106 2.4101 0.3200 0.4994 1.5609 30 1.9106 1.7063 -0.1542 -0.2043 1.3249 31 1.9106 2.0226 0.0919 0.1120 1.2188 32 1.9106 0.9590 -0.6893 -0.9517 1.3806 33 1.9106 1.7063 -0.1542 -0.2043 1.3249 34 1.9106 2.4101 0.3200 0.4994 1.5609 35 1.9106 2.2435 0.0919 0.3328 3.6225 36 1.9106 1.9449 0.0919 0.0342 0.3727 37 1.9106 2.0226 0.0919 0.1120 1.2188 38 2.0944 2.0300 0.0000 -0.0644 39 2.0944 2.1262 0.0000 0.0319 40 2.0944 2.1262 0.0000 0.0319 41 0.5320 0.9590 0.6893 0.4270 0.6194 42 1.6022 1.7063 0.1542 0.1041 0.6751 43 2.5506 2.4101 -0.3200 -0.1405 0.4391 44 2.0944 2.2435 -0.0919 0.1491 -1.6225 45 2.0944 1.9449 -0.0919 -0.1495 1.6273 46 2.0944 2.0226 -0.0919 -0.0718 0.7812 47 0.4290 1.2248 0.8327 0.7958 0.9556 48 -2.7126 -1.8766 0.8327 0.8360 1.0040 49 -3.1416 -2.7106 0.5236 0.4310 0.8231 50 0.0000 0.4713 0.5236 0.4713 0.9001 51 0.0000 0.0093 0.0000 0.0093 52 3.1416 -3.0920 0.0000 -6.2336 53 3.1416 3.1416 0.0000 0.0000 54 0.3687 0.8332 0.3392 0.4645 1.3692 55 -2.4386 -1.6844 0.6957 0.7542 1.0840 56 2.4386 1.6844 -0.6957 -0.7542 1.0840 57 -0.3343 -0.6240 -0.3565 -0.2897 0.8127 58 3.1416 3.1416 0.0000 0.0000 59 -0.3687 -0.8332 -0.3392 -0.4645 1.3692 60 3.1416 3.1416 0.0000 0.0000 61 0.3343 0.6240 0.3565 0.2897 0.8127 62 -2.0944 -1.2248 0.8327 0.8696 1.0444 63 2.0944 2.7106 0.5236 0.6162 1.1769 64 0.0000 -0.0093 0.0000 -0.0093 65 1.0472 1.8766 0.8327 0.8294 0.9960 66 -1.0472 -0.4713 0.5236 0.5759 1.0999 67 3.1416 3.0920 0.0000 -0.0496 68 3.1416 3.1416 0.0000 0.0000 69 -1.0472 -0.8332 0.3392 0.2140 0.6308 70 1.0472 1.6844 0.6957 0.6372 0.9160 71 -1.0472 -1.6844 -0.6957 -0.6372 0.9160 72 1.0472 0.6240 -0.3565 -0.4232 1.1873 73 3.1416 3.1416 0.0000 0.0000 74 1.0472 0.8332 -0.3392 -0.2140 0.6308 75 3.1416 3.1416 0.0000 0.0000 76 -1.0472 -0.6240 0.3565 0.4232 1.1873 77 2.0944 1.2248 -0.8327 -0.8696 1.0444 78 -1.0472 -1.8766 -0.8327 -0.8294 0.9960 79 0.0000 0.0093 0.0000 0.0093 80 3.1416 -3.0920 0.0000 -6.2336 81 -2.0944 -2.7106 -0.5236 -0.6162 1.1769 82 1.0472 0.4713 -0.5236 -0.5759 1.0999 83 -0.4290 -1.2248 -0.8327 -0.7958 0.9556 84 0.0000 -0.0093 0.0000 -0.0093 85 3.1416 2.7106 -0.5236 -0.4310 0.8231 86 2.7126 1.8766 -0.8327 -0.8360 1.0040 87 3.1416 3.0920 0.0000 -0.0496 88 0.0000 -0.4713 -0.5236 -0.4713 0.9001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4105 1.3552 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 3.7774 5.9593 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4105 1.54 1.3552 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 3.7774 1.54 5.9593 estimate D2E/DX2 ! ! R8 R(3,13) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R9 R(3,14) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.4105 1.54 1.3552 estimate D2E/DX2 ! ! R11 R(4,15) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R12 R(4,16) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.4105 1.3552 1.54 estimate D2E/DX2 ! ! R14 R(5,9) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R15 R(6,10) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R16 R(6,11) 1.07 1.07 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 54.9451 30.4807 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.4333 120.0 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 128.5414 120.0 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 138.0872 146.138 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,12) 97.7656 91.8005 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8872 120.0 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.3086 120.0 120.0 estimate D2E/DX2 ! ! A8 A(1,2,8) 121.8249 120.0 120.0 estimate D2E/DX2 ! ! A9 A(3,2,8) 121.8249 120.0 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 54.9451 109.4712 30.4807 estimate D2E/DX2 ! ! A11 A(2,3,13) 111.4333 109.4712 120.0 estimate D2E/DX2 ! ! A12 A(2,3,14) 128.5414 109.4712 120.0 estimate D2E/DX2 ! ! A13 A(4,3,13) 138.0872 109.4712 146.138 estimate D2E/DX2 ! ! A14 A(4,3,14) 97.7656 109.4712 91.8005 estimate D2E/DX2 ! ! A15 A(13,3,14) 115.8872 109.4712 120.0 estimate D2E/DX2 ! ! A16 A(3,4,5) 54.9451 109.4712 30.4807 estimate D2E/DX2 ! ! A17 A(3,4,15) 97.7656 109.4712 91.8005 estimate D2E/DX2 ! ! A18 A(3,4,16) 138.0872 109.4712 146.138 estimate D2E/DX2 ! ! A19 A(5,4,15) 128.5414 109.4712 120.0 estimate D2E/DX2 ! ! A20 A(5,4,16) 111.4333 109.4712 120.0 estimate D2E/DX2 ! ! A21 A(15,4,16) 115.8872 109.4712 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 116.3086 120.0 120.0 estimate D2E/DX2 ! ! A23 A(4,5,9) 121.8249 120.0 120.0 estimate D2E/DX2 ! ! A24 A(6,5,9) 121.8249 120.0 120.0 estimate D2E/DX2 ! ! A25 A(1,6,5) 54.9451 30.4807 109.4712 estimate D2E/DX2 ! ! A26 A(1,6,10) 97.7656 91.8005 109.4712 estimate D2E/DX2 ! ! A27 A(1,6,11) 138.0872 146.138 109.4712 estimate D2E/DX2 ! ! A28 A(5,6,10) 128.5414 120.0 109.4712 estimate D2E/DX2 ! ! A29 A(5,6,11) 111.4333 120.0 109.4712 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8872 120.0 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 70.1736 24.5801 120.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -107.5188 -155.4199 -60.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -155.3059 -180.0 -120.0 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 27.0017 0.0 60.0 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 0.5326 0.0 0.0 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -177.1599 180.0 180.0 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 47.7387 21.1256 60.0 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -96.5104 -139.7206 -60.0 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 96.5104 139.7206 60.0 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -35.7509 -19.1538 -60.0 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -47.7387 -21.1256 -60.0 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 35.7509 19.1538 60.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -70.1736 -120.0 -24.5801 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 155.3059 120.0 179.9999 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -0.5326 0.0 0.0 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 107.5188 60.0 155.4199 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -27.0017 -60.0 -0.0001 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 177.1599 180.0 180.0 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -47.7387 -60.0 -21.1256 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 96.5104 60.0 139.7206 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -96.5104 -60.0 -139.7206 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 35.7509 60.0 19.1538 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 47.7387 60.0 21.1256 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -35.7509 -60.0 -19.1538 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 70.1736 120.0 24.5801 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -107.5188 -60.0 -155.4199 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 0.5326 0.0 0.0 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -177.1599 180.0 180.0 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -155.3059 -120.0 -180.0 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 27.0017 60.0 0.0 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -70.1736 -24.5801 -120.0 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -0.5326 0.0 0.0 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 155.3059 179.9999 120.0 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 107.5188 155.4199 60.0 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 177.1599 180.0 180.0 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -27.0017 -0.0001 -60.0 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 -4.533267 -0.005170 -0.806774 2 6 0 -4.021345 0.106015 0.502842 3 6 0 -4.968056 0.305087 1.529307 4 6 0 -4.045436 2.859119 -1.096389 5 6 0 -4.992148 3.058191 -0.069924 6 6 0 -4.480225 3.169376 1.239692 7 1 0 -3.869443 -0.555066 -1.440692 8 1 0 -2.970391 0.079107 0.702018 9 1 0 -6.043102 3.085099 -0.269101 10 1 0 -3.462126 3.115086 1.564387 11 1 0 -5.144050 3.719273 1.873609 12 1 0 -5.551367 0.049120 -1.131469 13 1 0 -4.598016 -0.035170 2.473868 14 1 0 -6.031434 0.391687 1.447887 15 1 0 -2.982059 2.772519 -1.014969 16 1 0 -4.415476 3.199376 -2.040950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410504 0.000000 3 C 2.396367 1.410504 0.000000 4 C 2.919933 3.183976 3.777378 0.000000 5 C 3.183976 3.160042 3.183976 1.410504 0.000000 6 C 3.777378 3.183976 2.919933 2.396367 1.410504 7 H 1.070000 2.058501 3.281418 3.436012 4.024314 8 H 2.173969 1.070000 2.173969 3.481158 3.682165 9 H 3.481158 3.682165 3.481158 2.173969 1.070000 10 H 4.062727 3.239461 3.188283 2.735964 2.239459 11 H 4.629146 4.024314 3.436013 3.281418 2.058501 12 H 1.070000 2.239459 2.735964 3.188283 3.239461 13 H 3.281418 2.058501 1.070000 4.629146 4.024314 14 H 2.735964 2.239459 1.070000 4.062727 3.239461 15 H 3.188283 3.239461 4.062727 1.070000 2.239459 16 H 3.436012 4.024314 4.629145 1.070000 2.058501 6 7 8 9 10 6 C 0.000000 7 H 4.629145 0.000000 8 H 3.481158 2.408667 0.000000 9 H 2.173969 4.398662 4.406883 0.000000 10 H 1.070000 4.760926 3.194159 3.166072 0.000000 11 H 1.070000 5.556905 4.398662 2.408667 1.813706 12 H 4.062727 1.813706 3.166072 3.194159 4.586143 13 H 3.436013 4.015581 2.408667 4.398662 3.470088 14 H 3.188283 3.730206 3.166072 3.194159 3.745906 15 H 2.735964 3.470088 3.194159 3.166072 2.645920 16 H 3.281418 3.841133 4.398662 2.408667 3.730206 11 12 13 14 15 11 H 0.000000 12 H 4.760926 0.000000 13 H 3.841133 3.730206 0.000000 14 H 3.470088 2.645920 1.813706 0.000000 15 H 3.730206 3.745906 4.760926 4.586143 0.000000 16 H 4.015581 3.470088 5.556905 4.760926 1.813706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.459967 1.198184 2 6 0 0.741412 1.395268 0.000000 3 6 0 0.000000 1.459967 -1.198184 4 6 0 0.000000 -1.459967 1.198184 5 6 0 -0.741412 -1.395268 0.000000 6 6 0 0.000000 -1.459967 -1.198184 7 1 0 0.596445 1.825604 2.007790 8 1 0 1.803555 1.265837 0.000000 9 1 0 -1.803555 -1.265837 0.000000 10 1 0 1.059324 -1.544599 -1.322960 11 1 0 -0.596445 -1.825604 -2.007790 12 1 0 -1.059324 1.544599 1.322960 13 1 0 0.596445 1.825604 -2.007790 14 1 0 -1.059324 1.544599 -1.322960 15 1 0 1.059324 -1.544599 1.322960 16 1 0 -0.596445 -1.825604 2.007790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4674221 2.5140114 1.8557265 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1303704916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 8.59D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BG) (AU) (BU) (BU) (AU) (BG) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.509679926 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AU) (BG) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17449 -11.17425 -11.17356 -11.17313 -11.17296 Alpha occ. eigenvalues -- -11.17266 -1.06184 -1.04604 -0.90533 -0.89003 Alpha occ. eigenvalues -- -0.75771 -0.75350 -0.63732 -0.63335 -0.60420 Alpha occ. eigenvalues -- -0.59666 -0.53379 -0.52626 -0.49794 -0.48961 Alpha occ. eigenvalues -- -0.43305 -0.33705 -0.21282 Alpha virt. eigenvalues -- 0.05708 0.19351 0.23614 0.29117 0.29754 Alpha virt. eigenvalues -- 0.31382 0.32317 0.32508 0.34785 0.38497 Alpha virt. eigenvalues -- 0.38724 0.39021 0.41463 0.51481 0.51563 Alpha virt. eigenvalues -- 0.56057 0.58139 0.85097 0.88854 0.92209 Alpha virt. eigenvalues -- 0.92956 0.96931 0.99441 1.01917 1.02381 Alpha virt. eigenvalues -- 1.04585 1.09337 1.11161 1.13143 1.13187 Alpha virt. eigenvalues -- 1.18330 1.22905 1.29134 1.30854 1.34658 Alpha virt. eigenvalues -- 1.35105 1.35535 1.39291 1.40091 1.40480 Alpha virt. eigenvalues -- 1.41553 1.47917 1.51176 1.57426 1.62574 Alpha virt. eigenvalues -- 1.68138 1.80341 1.84997 1.98792 2.13003 Alpha virt. eigenvalues -- 2.13464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288813 0.433948 -0.122947 0.063823 -0.007012 -0.003760 2 C 0.433948 5.215812 0.433948 -0.007012 -0.017152 -0.007012 3 C -0.122947 0.433948 5.288813 -0.003760 -0.007012 0.063823 4 C 0.063823 -0.007012 -0.003760 5.288813 0.433948 -0.122947 5 C -0.007012 -0.017152 -0.007012 0.433948 5.215812 0.433948 6 C -0.003760 -0.007012 0.063823 -0.122947 0.433948 5.288813 7 H 0.383341 -0.062565 0.004440 0.000469 0.000025 -0.000009 8 H -0.032936 0.407107 -0.032936 0.000094 0.000108 0.000094 9 H 0.000094 0.000108 0.000094 -0.032936 0.407107 -0.032936 10 H 0.000070 0.000121 -0.000933 -0.000970 -0.033839 0.393435 11 H -0.000009 0.000025 0.000469 0.004440 -0.062565 0.383341 12 H 0.393435 -0.033839 -0.000970 -0.000933 0.000121 0.000070 13 H 0.004440 -0.062565 0.383341 -0.000009 0.000025 0.000469 14 H -0.000970 -0.033839 0.393435 0.000070 0.000121 -0.000933 15 H -0.000933 0.000121 0.000070 0.393435 -0.033839 -0.000970 16 H 0.000469 0.000025 -0.000009 0.383341 -0.062565 0.004440 7 8 9 10 11 12 1 C 0.383341 -0.032936 0.000094 0.000070 -0.000009 0.393435 2 C -0.062565 0.407107 0.000108 0.000121 0.000025 -0.033839 3 C 0.004440 -0.032936 0.000094 -0.000933 0.000469 -0.000970 4 C 0.000469 0.000094 -0.032936 -0.000970 0.004440 -0.000933 5 C 0.000025 0.000108 0.407107 -0.033839 -0.062565 0.000121 6 C -0.000009 0.000094 -0.032936 0.393435 0.383341 0.000070 7 H 0.503035 -0.002178 0.000000 0.000000 0.000000 -0.026221 8 H -0.002178 0.427347 0.000003 0.000107 0.000000 0.001168 9 H 0.000000 0.000003 0.427347 0.001168 -0.002178 0.000107 10 H 0.000000 0.000107 0.001168 0.448810 -0.026221 0.000001 11 H 0.000000 0.000000 -0.002178 -0.026221 0.503035 0.000000 12 H -0.026221 0.001168 0.000107 0.000001 0.000000 0.448810 13 H -0.000147 -0.002178 0.000000 0.000013 0.000000 0.000038 14 H 0.000038 0.001168 0.000107 0.000011 0.000013 0.000934 15 H 0.000013 0.000107 0.001168 0.000934 0.000038 0.000011 16 H 0.000000 0.000000 -0.002178 0.000038 -0.000147 0.000013 13 14 15 16 1 C 0.004440 -0.000970 -0.000933 0.000469 2 C -0.062565 -0.033839 0.000121 0.000025 3 C 0.383341 0.393435 0.000070 -0.000009 4 C -0.000009 0.000070 0.393435 0.383341 5 C 0.000025 0.000121 -0.033839 -0.062565 6 C 0.000469 -0.000933 -0.000970 0.004440 7 H -0.000147 0.000038 0.000013 0.000000 8 H -0.002178 0.001168 0.000107 0.000000 9 H 0.000000 0.000107 0.001168 -0.002178 10 H 0.000013 0.000011 0.000934 0.000038 11 H 0.000000 0.000013 0.000038 -0.000147 12 H 0.000038 0.000934 0.000011 0.000013 13 H 0.503035 -0.026221 0.000000 0.000000 14 H -0.026221 0.448810 0.000001 0.000000 15 H 0.000000 0.000001 0.448810 -0.026221 16 H 0.000000 0.000000 -0.026221 0.503035 Mulliken charges: 1 1 C -0.399864 2 C -0.267231 3 C -0.399864 4 C -0.399864 5 C -0.267231 6 C -0.399864 7 H 0.199761 8 H 0.232925 9 H 0.232925 10 H 0.217256 11 H 0.199761 12 H 0.217256 13 H 0.199761 14 H 0.217256 15 H 0.217256 16 H 0.199761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017153 2 C -0.034306 3 C 0.017153 4 C 0.017153 5 C -0.034306 6 C 0.017153 Electronic spatial extent (au): = 717.3707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2324 YY= -40.9078 ZZ= -38.6618 XY= -0.2571 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7016 YY= -2.9738 ZZ= -0.7278 XY= -0.2571 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.4151 YYYY= -606.9955 ZZZZ= -325.4471 XXXY= -36.5691 XXXZ= 0.0000 YYYX= -42.9185 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.3648 XXZZ= -68.4696 YYZZ= -130.0441 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.4505 N-N= 2.121303704916D+02 E-N=-9.620129735218D+02 KE= 2.306479640857D+02 Symmetry AG KE= 7.469283767952D+01 Symmetry BG KE= 3.940817124872D+01 Symmetry AU KE= 4.119751084720D+01 Symmetry BU KE= 7.534944431026D+01 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 0.053017442 0.008663285 0.015472052 2 6 -0.094404296 0.006840198 -0.018478887 3 6 0.055407014 0.006958131 0.002633104 4 6 -0.055407014 -0.006958131 -0.002633104 5 6 0.094404296 -0.006840198 0.018478887 6 6 -0.053017442 -0.008663285 -0.015472052 7 1 0.001228006 0.010416515 -0.019091977 8 1 -0.001417690 -0.010508235 0.001131750 9 1 0.001417690 0.010508235 -0.001131750 10 1 0.001787929 -0.001011097 -0.012782377 11 1 -0.001228006 -0.010416515 0.019091977 12 1 -0.001787929 0.001011097 0.012782377 13 1 -0.005117148 0.014944297 0.014999939 14 1 0.002898985 -0.002333396 -0.012399973 15 1 -0.002898985 0.002333396 0.012399973 16 1 0.005117148 -0.014944297 -0.014999939 ------------------------------------------------------------------- Cartesian Forces: Max 0.094404296 RMS 0.026574550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056798057 RMS 0.013432869 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 --- 0.00454 0.00959 0.01009 0.01805 0.01882 Eigenvalues --- 0.01882 0.01950 0.01951 0.01959 0.01962 Eigenvalues --- 0.02601 0.03008 0.03062 0.03331 0.06461 Eigenvalues --- 0.07377 0.10353 0.10391 0.10599 0.10797 Eigenvalues --- 0.11699 0.12374 0.13600 0.13780 0.15968 Eigenvalues --- 0.15982 0.16346 0.21525 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39631 0.40822 Eigenvalues --- 0.43923 0.439231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D10 D24 D9 1 0.25688 0.25688 0.23236 0.23236 0.23236 D25 D11 D30 D26 D15 1 0.23236 0.22874 0.22874 0.22874 0.22874 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03971 -0.03971 0.00000 0.01805 2 R2 -0.63787 0.63787 -0.01878 0.00959 3 R3 0.00000 0.00000 0.00000 0.01009 4 R4 0.00000 0.00000 0.00000 0.00454 5 R5 -0.03971 0.03971 -0.01193 0.01882 6 R6 0.00000 0.00000 0.00000 0.01882 7 R7 0.63787 -0.63787 0.00000 0.01950 8 R8 0.00000 0.00000 -0.00549 0.01951 9 R9 0.00000 0.00000 0.00000 0.01959 10 R10 -0.03971 0.03971 0.00000 0.01962 11 R11 0.00000 0.00000 -0.01108 0.02601 12 R12 0.00000 0.00000 0.00000 0.03008 13 R13 0.03971 -0.03971 0.00000 0.03062 14 R14 0.00000 0.00000 0.00000 0.03331 15 R15 0.00000 0.00000 0.00000 0.06461 16 R16 0.00000 0.00000 0.01085 0.07377 17 A1 0.08033 -0.08033 0.00000 0.10353 18 A2 -0.01140 0.01140 0.00000 0.10391 19 A3 -0.00256 0.00256 -0.00158 0.10599 20 A4 -0.01987 0.01987 0.00000 0.10797 21 A5 0.00417 -0.00417 0.00000 0.11699 22 A6 -0.01019 0.01019 0.00000 0.12374 23 A7 0.00000 0.00000 -0.02009 0.13600 24 A8 0.00125 -0.00125 0.00000 0.13780 25 A9 -0.00125 0.00125 0.00000 0.15968 26 A10 -0.08033 0.08033 0.00000 0.15982 27 A11 0.01140 -0.01140 0.00000 0.16346 28 A12 0.00256 -0.00256 0.05006 0.21525 29 A13 0.01987 -0.01987 -0.00065 0.37230 30 A14 -0.00417 0.00417 0.00000 0.37230 31 A15 0.01019 -0.01019 0.00362 0.37230 32 A16 -0.08033 0.08033 0.00365 0.37230 33 A17 -0.00417 0.00417 0.00433 0.37230 34 A18 0.01987 -0.01987 0.00000 0.37230 35 A19 0.00256 -0.00256 -0.00089 0.37230 36 A20 0.01140 -0.01140 0.00000 0.37230 37 A21 0.01019 -0.01019 -0.00175 0.37230 38 A22 0.00000 0.00000 -0.00081 0.37230 39 A23 -0.00125 0.00125 -0.01555 0.39631 40 A24 0.00125 -0.00125 0.00000 0.40822 41 A25 0.08033 -0.08033 0.00000 0.43923 42 A26 0.00417 -0.00417 0.00000 0.43923 43 A27 -0.01987 0.01987 0.000001000.00000 44 A28 -0.00256 0.00256 0.000001000.00000 45 A29 -0.01140 0.01140 0.000001000.00000 46 A30 -0.01019 0.01019 0.000001000.00000 47 D1 0.09152 -0.09152 0.000001000.00000 48 D2 0.09155 -0.09155 0.000001000.00000 49 D3 0.06271 -0.06271 0.000001000.00000 50 D4 0.06274 -0.06274 0.000001000.00000 51 D5 -0.00723 0.00723 0.000001000.00000 52 D6 -0.00719 0.00719 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.04320 -0.04320 0.000001000.00000 55 D9 0.09353 -0.09353 0.000001000.00000 56 D10 -0.09353 0.09353 0.000001000.00000 57 D11 -0.05033 0.05033 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.04320 0.04320 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05033 -0.05033 0.000001000.00000 62 D16 0.09152 -0.09152 0.000001000.00000 63 D17 0.06271 -0.06271 0.000001000.00000 64 D18 -0.00723 0.00723 0.000001000.00000 65 D19 0.09155 -0.09155 0.000001000.00000 66 D20 0.06274 -0.06274 0.000001000.00000 67 D21 -0.00719 0.00719 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.04320 -0.04320 0.000001000.00000 70 D24 0.09353 -0.09353 0.000001000.00000 71 D25 -0.09353 0.09353 0.000001000.00000 72 D26 -0.05033 0.05033 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.04320 0.04320 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05033 -0.05033 0.000001000.00000 77 D31 -0.09152 0.09152 0.000001000.00000 78 D32 -0.09155 0.09155 0.000001000.00000 79 D33 0.00723 -0.00723 0.000001000.00000 80 D34 0.00719 -0.00719 0.000001000.00000 81 D35 -0.06271 0.06271 0.000001000.00000 82 D36 -0.06274 0.06274 0.000001000.00000 83 D37 -0.09152 0.09152 0.000001000.00000 84 D38 0.00723 -0.00723 0.000001000.00000 85 D39 -0.06271 0.06271 0.000001000.00000 86 D40 -0.09155 0.09155 0.000001000.00000 87 D41 0.00719 -0.00719 0.000001000.00000 88 D42 -0.06274 0.06274 0.000001000.00000 RFO step: Lambda0=1.805334936D-02 Lambda=-2.93755847D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.07451162 RMS(Int)= 0.00131151 Iteration 2 RMS(Cart)= 0.00163313 RMS(Int)= 0.00056476 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00056476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056476 ClnCor: largest displacement from symmetrization is 1.14D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66547 -0.01297 0.00000 -0.00944 -0.01053 2.65493 R2 7.13821 -0.02509 0.00000 -0.18291 -0.18210 6.95611 R3 2.02201 0.00672 0.00000 0.00486 0.00486 2.02687 R4 2.02201 -0.00213 0.00000 -0.00154 -0.00154 2.02047 R5 2.66547 -0.01297 0.00000 -0.00945 -0.01053 2.65493 R6 2.02201 -0.00092 0.00000 -0.00066 -0.00066 2.02134 R7 7.13821 -0.02509 0.00000 -0.18270 -0.18210 6.95611 R8 2.02201 0.00672 0.00000 0.00486 0.00486 2.02687 R9 2.02201 -0.00213 0.00000 -0.00154 -0.00154 2.02047 R10 2.66547 -0.01297 0.00000 -0.00945 -0.01053 2.65493 R11 2.02201 -0.00213 0.00000 -0.00154 -0.00154 2.02047 R12 2.02201 0.00672 0.00000 0.00486 0.00486 2.02687 R13 2.66547 -0.01297 0.00000 -0.00944 -0.01053 2.65493 R14 2.02201 -0.00092 0.00000 -0.00066 -0.00066 2.02134 R15 2.02201 -0.00213 0.00000 -0.00154 -0.00154 2.02047 R16 2.02201 0.00672 0.00000 0.00486 0.00486 2.02687 A1 0.95897 -0.00965 0.00000 -0.01310 -0.01442 0.94455 A2 1.94488 0.01447 0.00000 0.03554 0.03634 1.98122 A3 2.24347 -0.01411 0.00000 -0.02920 -0.02949 2.21398 A4 2.41008 0.00220 0.00000 -0.00524 -0.00495 2.40512 A5 1.70633 -0.00514 0.00000 -0.01269 -0.01265 1.69368 A6 2.02261 0.00226 0.00000 0.00347 0.00300 2.02561 A7 2.02997 0.05680 0.00000 0.06354 0.06240 2.09236 A8 2.12625 -0.02845 0.00000 -0.03228 -0.03189 2.09435 A9 2.12625 -0.02845 0.00000 -0.03228 -0.03189 2.09435 A10 0.95897 -0.00965 0.00000 -0.01313 -0.01442 0.94455 A11 1.94488 0.01447 0.00000 0.03554 0.03634 1.98122 A12 2.24347 -0.01411 0.00000 -0.02920 -0.02949 2.21398 A13 2.41008 0.00220 0.00000 -0.00523 -0.00495 2.40512 A14 1.70633 -0.00514 0.00000 -0.01269 -0.01265 1.69368 A15 2.02261 0.00226 0.00000 0.00347 0.00300 2.02561 A16 0.95897 -0.00965 0.00000 -0.01313 -0.01442 0.94455 A17 1.70633 -0.00514 0.00000 -0.01269 -0.01265 1.69368 A18 2.41008 0.00220 0.00000 -0.00523 -0.00495 2.40512 A19 2.24347 -0.01411 0.00000 -0.02920 -0.02949 2.21398 A20 1.94488 0.01447 0.00000 0.03554 0.03634 1.98122 A21 2.02261 0.00226 0.00000 0.00347 0.00300 2.02561 A22 2.02997 0.05680 0.00000 0.06354 0.06240 2.09236 A23 2.12625 -0.02845 0.00000 -0.03228 -0.03189 2.09435 A24 2.12625 -0.02845 0.00000 -0.03228 -0.03189 2.09435 A25 0.95897 -0.00965 0.00000 -0.01310 -0.01442 0.94455 A26 1.70633 -0.00514 0.00000 -0.01269 -0.01265 1.69368 A27 2.41008 0.00220 0.00000 -0.00524 -0.00495 2.40512 A28 2.24347 -0.01411 0.00000 -0.02920 -0.02949 2.21398 A29 1.94488 0.01447 0.00000 0.03554 0.03634 1.98122 A30 2.02261 0.00226 0.00000 0.00347 0.00300 2.02561 D1 1.22476 -0.00667 0.00000 -0.04086 -0.04159 1.18317 D2 -1.87656 -0.00317 0.00000 -0.01188 -0.01203 -1.88858 D3 -2.71060 -0.01127 0.00000 -0.06673 -0.06757 -2.77817 D4 0.47127 -0.00778 0.00000 -0.03775 -0.03801 0.43326 D5 0.00929 -0.00219 0.00000 -0.03586 -0.03602 -0.02673 D6 -3.09202 0.00131 0.00000 -0.00688 -0.00646 -3.09849 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.83320 0.00977 0.00000 0.02165 0.02144 0.85463 D9 -1.68442 0.01138 0.00000 0.04951 0.04887 -1.63555 D10 1.68442 -0.01138 0.00000 -0.04951 -0.04887 1.63555 D11 -0.62397 -0.00161 0.00000 -0.02786 -0.02744 -0.65141 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.83320 -0.00977 0.00000 -0.02165 -0.02144 -0.85463 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.62397 0.00161 0.00000 0.02786 0.02744 0.65141 D16 -1.22476 0.00667 0.00000 0.04089 0.04159 -1.18317 D17 2.71060 0.01127 0.00000 0.06675 0.06757 2.77817 D18 -0.00929 0.00219 0.00000 0.03586 0.03602 0.02673 D19 1.87656 0.00317 0.00000 0.01191 0.01203 1.88858 D20 -0.47127 0.00778 0.00000 0.03777 0.03801 -0.43326 D21 3.09202 -0.00131 0.00000 0.00687 0.00646 3.09849 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.83320 -0.00977 0.00000 -0.02164 -0.02144 -0.85463 D24 1.68442 -0.01138 0.00000 -0.04948 -0.04887 1.63555 D25 -1.68442 0.01138 0.00000 0.04948 0.04887 -1.63555 D26 0.62397 0.00161 0.00000 0.02785 0.02744 0.65141 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.83320 0.00977 0.00000 0.02164 0.02144 0.85463 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.62397 -0.00161 0.00000 -0.02785 -0.02744 -0.65141 D31 1.22476 -0.00667 0.00000 -0.04089 -0.04159 1.18317 D32 -1.87656 -0.00317 0.00000 -0.01191 -0.01203 -1.88858 D33 0.00929 -0.00219 0.00000 -0.03586 -0.03602 -0.02673 D34 -3.09202 0.00131 0.00000 -0.00687 -0.00646 -3.09849 D35 -2.71060 -0.01127 0.00000 -0.06675 -0.06757 -2.77817 D36 0.47127 -0.00778 0.00000 -0.03777 -0.03801 0.43326 D37 -1.22476 0.00667 0.00000 0.04086 0.04159 -1.18317 D38 -0.00929 0.00219 0.00000 0.03586 0.03602 0.02673 D39 2.71060 0.01127 0.00000 0.06673 0.06757 2.77817 D40 1.87656 0.00317 0.00000 0.01188 0.01203 1.88858 D41 3.09202 -0.00131 0.00000 0.00688 0.00646 3.09849 D42 -0.47127 0.00778 0.00000 0.03775 0.03801 -0.43326 Item Value Threshold Converged? Maximum Force 0.056798 0.000450 NO RMS Force 0.013433 0.000300 NO Maximum Displacement 0.229661 0.001800 NO RMS Displacement 0.074271 0.001200 NO Predicted change in Energy=-3.121006D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.510381 0.068427 -0.830557 2 6 0 -4.044635 0.153591 0.492189 3 6 0 -4.951632 0.383296 1.540244 4 6 0 -4.061860 2.780910 -1.107326 5 6 0 -4.968858 3.010615 -0.059271 6 6 0 -4.503111 3.095779 1.263474 7 1 0 -3.836503 -0.443644 -1.489406 8 1 0 -2.995126 0.107690 0.693618 9 1 0 -6.018366 3.056515 -0.260701 10 1 0 -3.487942 3.025718 1.591622 11 1 0 -5.176989 3.607850 1.922324 12 1 0 -5.525551 0.138488 -1.158704 13 1 0 -4.579243 0.086361 2.501268 14 1 0 -6.012753 0.486147 1.458990 15 1 0 -3.000739 2.678059 -1.026072 16 1 0 -4.434249 3.077844 -2.068350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404930 0.000000 3 C 2.431982 1.404930 0.000000 4 C 2.763211 3.075963 3.681016 0.000000 5 C 3.075963 3.053012 3.075963 1.404930 0.000000 6 C 3.681016 3.075963 2.763211 2.431982 1.404930 7 H 1.072572 2.080078 3.332584 3.254923 3.906330 8 H 2.149569 1.069649 2.149569 3.395206 3.590185 9 H 3.395206 3.590185 3.395206 2.149569 1.069649 10 H 3.957006 3.125343 3.021163 2.770132 2.217834 11 H 4.533236 3.906330 3.254923 3.332584 2.080078 12 H 1.069186 2.217834 2.770132 3.021163 3.125343 13 H 3.332584 2.080078 1.072572 4.533236 3.906330 14 H 2.770132 2.217834 1.069186 3.957006 3.125343 15 H 3.021163 3.125343 3.957006 1.069186 2.217834 16 H 3.254923 3.906330 4.533236 1.072572 2.080078 6 7 8 9 10 6 C 0.000000 7 H 4.533236 0.000000 8 H 3.395206 2.403639 0.000000 9 H 2.149569 4.303645 4.329697 0.000000 10 H 1.069186 4.653031 3.092598 3.136096 0.000000 11 H 1.072572 5.463644 4.303645 2.403639 1.816899 12 H 3.957006 1.816899 3.136096 3.092598 4.477973 13 H 3.254923 4.093659 2.403639 4.303645 3.264691 14 H 3.021163 3.780689 3.136096 3.092598 3.583530 15 H 2.770132 3.264691 3.092598 3.136096 2.685247 16 H 3.332584 3.618474 4.303645 2.403639 3.780689 11 12 13 14 15 11 H 0.000000 12 H 4.653031 0.000000 13 H 3.618474 3.780689 0.000000 14 H 3.264691 2.685247 1.816899 0.000000 15 H 3.780689 3.583530 4.653031 4.477973 0.000000 16 H 4.093659 3.264691 5.463644 4.653031 1.816899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.381606 1.215991 2 6 0 0.703193 1.354895 0.000000 3 6 0 0.000000 1.381606 -1.215991 4 6 0 0.000000 -1.381606 1.215991 5 6 0 -0.703193 -1.354895 0.000000 6 6 0 0.000000 -1.381606 -1.215991 7 1 0 0.594135 1.708901 2.046830 8 1 0 1.767663 1.249774 0.000000 9 1 0 -1.767663 -1.249774 0.000000 10 1 0 1.059781 -1.444744 -1.342624 11 1 0 -0.594135 -1.708901 -2.046830 12 1 0 -1.059781 1.444744 1.342624 13 1 0 0.594135 1.708901 -2.046830 14 1 0 -1.059781 1.444744 -1.342624 15 1 0 1.059781 -1.444744 1.342624 16 1 0 -0.594135 -1.708901 2.046830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4068855 2.7596161 1.9534150 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1432810309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 8.29D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002093 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.541018623 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0037 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 0.041306419 0.013255721 0.017533346 2 6 -0.072445697 0.001788323 -0.013721030 3 6 0.045411958 0.010326086 -0.004525332 4 6 -0.045411958 -0.010326086 0.004525332 5 6 0.072445697 -0.001788323 0.013721030 6 6 -0.041306419 -0.013255721 -0.017533346 7 1 0.000523107 0.010561153 -0.013047750 8 1 0.000368240 -0.010121182 0.001412741 9 1 -0.000368240 0.010121182 -0.001412741 10 1 0.002501275 0.000680338 -0.010049304 11 1 -0.000523107 -0.010561153 0.013047750 12 1 -0.002501275 -0.000680338 0.010049304 13 1 -0.003630729 0.013525251 0.009270423 14 1 0.001186329 -0.003311742 -0.009763848 15 1 -0.001186329 0.003311742 0.009763848 16 1 0.003630729 -0.013525251 -0.009270423 ------------------------------------------------------------------- Cartesian Forces: Max 0.072445697 RMS 0.021117375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039078859 RMS 0.010128807 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 --- -0.00513 0.00465 0.00997 0.01785 0.01905 Eigenvalues --- 0.01941 0.01953 0.01983 0.02001 0.02250 Eigenvalues --- 0.02662 0.03021 0.03070 0.03149 0.06454 Eigenvalues --- 0.07020 0.10188 0.10237 0.10371 0.10757 Eigenvalues --- 0.11843 0.12525 0.13618 0.13791 0.15939 Eigenvalues --- 0.15954 0.16687 0.22513 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37326 0.39212 0.41016 Eigenvalues --- 0.43923 0.439231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D16 D37 D1 1 0.63272 0.63272 -0.12038 -0.12038 0.12038 D31 D18 D5 D38 D33 1 0.12038 -0.11546 0.11546 -0.11546 0.11546 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04056 -0.04056 0.00000 0.01785 2 R2 -0.64249 0.64249 0.00000 0.00465 3 R3 0.00000 0.00000 0.00000 0.00997 4 R4 0.00000 0.00000 -0.01980 -0.00513 5 R5 -0.04056 0.04056 -0.00300 0.01905 6 R6 0.00000 0.00000 0.00000 0.01941 7 R7 0.64249 -0.64249 0.00000 0.01953 8 R8 0.00000 0.00000 0.00000 0.01983 9 R9 0.00000 0.00000 0.00000 0.02001 10 R10 -0.04056 0.04056 -0.00459 0.02250 11 R11 0.00000 0.00000 -0.00940 0.02662 12 R12 0.00000 0.00000 0.00000 0.03021 13 R13 0.04056 -0.04056 0.00000 0.03070 14 R14 0.00000 0.00000 0.00000 0.03149 15 R15 0.00000 0.00000 0.00000 0.06454 16 R16 0.00000 0.00000 0.00718 0.07020 17 A1 0.07918 -0.07918 0.00000 0.10188 18 A2 -0.00844 0.00844 0.00000 0.10237 19 A3 -0.00220 0.00220 -0.00117 0.10371 20 A4 -0.01873 0.01873 0.00000 0.10757 21 A5 0.00350 -0.00350 0.00000 0.11843 22 A6 -0.01132 0.01132 0.00000 0.12525 23 A7 0.00000 0.00000 -0.01430 0.13618 24 A8 0.00231 -0.00231 0.00000 0.13791 25 A9 -0.00231 0.00231 0.00000 0.15939 26 A10 -0.07918 0.07918 0.00000 0.15954 27 A11 0.00844 -0.00844 0.00000 0.16687 28 A12 0.00220 -0.00220 0.03618 0.22513 29 A13 0.01873 -0.01873 0.00201 0.37227 30 A14 -0.00350 0.00350 0.00000 0.37230 31 A15 0.01132 -0.01132 0.00000 0.37230 32 A16 -0.07918 0.07918 0.00000 0.37230 33 A17 -0.00350 0.00350 0.00000 0.37230 34 A18 0.01873 -0.01873 0.00000 0.37230 35 A19 0.00220 -0.00220 0.00000 0.37230 36 A20 0.00844 -0.00844 0.00000 0.37230 37 A21 0.01132 -0.01132 0.00000 0.37230 38 A22 0.00000 0.00000 0.00451 0.37326 39 A23 -0.00231 0.00231 -0.01250 0.39212 40 A24 0.00231 -0.00231 0.00000 0.41016 41 A25 0.07918 -0.07918 0.00000 0.43923 42 A26 0.00350 -0.00350 0.00000 0.43923 43 A27 -0.01873 0.01873 0.000001000.00000 44 A28 -0.00220 0.00220 0.000001000.00000 45 A29 -0.00844 0.00844 0.000001000.00000 46 A30 -0.01132 0.01132 0.000001000.00000 47 D1 0.08593 -0.08593 0.000001000.00000 48 D2 0.08603 -0.08603 0.000001000.00000 49 D3 0.06135 -0.06135 0.000001000.00000 50 D4 0.06144 -0.06144 0.000001000.00000 51 D5 -0.00717 0.00717 0.000001000.00000 52 D6 -0.00708 0.00708 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.04277 -0.04277 0.000001000.00000 55 D9 0.09191 -0.09191 0.000001000.00000 56 D10 -0.09191 0.09191 0.000001000.00000 57 D11 -0.04914 0.04914 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.04277 0.04277 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04914 -0.04914 0.000001000.00000 62 D16 0.08593 -0.08593 0.000001000.00000 63 D17 0.06135 -0.06135 0.000001000.00000 64 D18 -0.00717 0.00717 0.000001000.00000 65 D19 0.08603 -0.08603 0.000001000.00000 66 D20 0.06144 -0.06144 0.000001000.00000 67 D21 -0.00708 0.00708 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.04277 -0.04277 0.000001000.00000 70 D24 0.09191 -0.09191 0.000001000.00000 71 D25 -0.09191 0.09191 0.000001000.00000 72 D26 -0.04914 0.04914 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.04277 0.04277 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04914 -0.04914 0.000001000.00000 77 D31 -0.08593 0.08593 0.000001000.00000 78 D32 -0.08603 0.08603 0.000001000.00000 79 D33 0.00717 -0.00717 0.000001000.00000 80 D34 0.00708 -0.00708 0.000001000.00000 81 D35 -0.06135 0.06135 0.000001000.00000 82 D36 -0.06144 0.06144 0.000001000.00000 83 D37 -0.08593 0.08593 0.000001000.00000 84 D38 0.00717 -0.00717 0.000001000.00000 85 D39 -0.06135 0.06135 0.000001000.00000 86 D40 -0.08603 0.08603 0.000001000.00000 87 D41 0.00708 -0.00708 0.000001000.00000 88 D42 -0.06144 0.06144 0.000001000.00000 RFO step: Lambda0=1.784682488D-02 Lambda=-2.73234403D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.06087545 RMS(Int)= 0.00138616 Iteration 2 RMS(Cart)= 0.00216665 RMS(Int)= 0.00036713 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00036713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036713 ClnCor: largest displacement from symmetrization is 1.48D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65493 -0.01182 0.00000 -0.01127 -0.01199 2.64294 R2 6.95611 -0.02509 0.00000 -0.20653 -0.20597 6.75014 R3 2.02687 0.00330 0.00000 -0.00186 -0.00186 2.02501 R4 2.02047 -0.00075 0.00000 0.00137 0.00137 2.02184 R5 2.65493 -0.01182 0.00000 -0.01127 -0.01199 2.64294 R6 2.02134 0.00106 0.00000 0.00433 0.00433 2.02567 R7 6.95611 -0.02509 0.00000 -0.20653 -0.20597 6.75014 R8 2.02687 0.00330 0.00000 -0.00186 -0.00186 2.02501 R9 2.02047 -0.00075 0.00000 0.00137 0.00137 2.02184 R10 2.65493 -0.01182 0.00000 -0.01127 -0.01199 2.64294 R11 2.02047 -0.00075 0.00000 0.00137 0.00137 2.02184 R12 2.02687 0.00330 0.00000 -0.00186 -0.00186 2.02501 R13 2.65493 -0.01182 0.00000 -0.01127 -0.01199 2.64294 R14 2.02134 0.00106 0.00000 0.00433 0.00433 2.02567 R15 2.02047 -0.00075 0.00000 0.00137 0.00137 2.02184 R16 2.02687 0.00330 0.00000 -0.00186 -0.00186 2.02501 A1 0.94455 -0.00672 0.00000 -0.00635 -0.00722 0.93734 A2 1.98122 0.01052 0.00000 0.01514 0.01563 1.99685 A3 2.21398 -0.01090 0.00000 -0.01763 -0.01778 2.19620 A4 2.40512 0.00153 0.00000 -0.00109 -0.00087 2.40426 A5 1.69368 -0.00445 0.00000 -0.00746 -0.00733 1.68636 A6 2.02561 0.00223 0.00000 0.00513 0.00494 2.03055 A7 2.09236 0.03908 0.00000 0.01884 0.01803 2.11039 A8 2.09435 -0.01962 0.00000 -0.01017 -0.00990 2.08445 A9 2.09435 -0.01962 0.00000 -0.01017 -0.00990 2.08445 A10 0.94455 -0.00672 0.00000 -0.00635 -0.00722 0.93734 A11 1.98122 0.01052 0.00000 0.01514 0.01563 1.99685 A12 2.21398 -0.01090 0.00000 -0.01763 -0.01778 2.19620 A13 2.40512 0.00153 0.00000 -0.00109 -0.00087 2.40426 A14 1.69368 -0.00445 0.00000 -0.00746 -0.00733 1.68636 A15 2.02561 0.00223 0.00000 0.00513 0.00494 2.03055 A16 0.94455 -0.00672 0.00000 -0.00635 -0.00722 0.93734 A17 1.69368 -0.00445 0.00000 -0.00746 -0.00733 1.68636 A18 2.40512 0.00153 0.00000 -0.00109 -0.00087 2.40426 A19 2.21398 -0.01090 0.00000 -0.01763 -0.01778 2.19620 A20 1.98122 0.01052 0.00000 0.01514 0.01563 1.99685 A21 2.02561 0.00223 0.00000 0.00513 0.00494 2.03055 A22 2.09236 0.03908 0.00000 0.01884 0.01803 2.11039 A23 2.09435 -0.01962 0.00000 -0.01017 -0.00990 2.08445 A24 2.09435 -0.01962 0.00000 -0.01017 -0.00990 2.08445 A25 0.94455 -0.00672 0.00000 -0.00635 -0.00722 0.93734 A26 1.69368 -0.00445 0.00000 -0.00746 -0.00733 1.68636 A27 2.40512 0.00153 0.00000 -0.00109 -0.00087 2.40426 A28 2.21398 -0.01090 0.00000 -0.01763 -0.01778 2.19620 A29 1.98122 0.01052 0.00000 0.01514 0.01563 1.99685 A30 2.02561 0.00223 0.00000 0.00513 0.00494 2.03055 D1 1.18317 -0.00635 0.00000 -0.04364 -0.04412 1.13906 D2 -1.88858 -0.00293 0.00000 -0.01864 -0.01878 -1.90736 D3 -2.77817 -0.01005 0.00000 -0.05332 -0.05379 -2.83196 D4 0.43326 -0.00663 0.00000 -0.02832 -0.02845 0.40481 D5 -0.02673 -0.00337 0.00000 -0.04324 -0.04330 -0.07003 D6 -3.09849 0.00005 0.00000 -0.01824 -0.01796 -3.11645 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.85463 0.00747 0.00000 0.01396 0.01386 0.86850 D9 -1.63555 0.00880 0.00000 0.01912 0.01878 -1.61677 D10 1.63555 -0.00880 0.00000 -0.01912 -0.01878 1.61677 D11 -0.65141 -0.00133 0.00000 -0.00517 -0.00492 -0.65632 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.85463 -0.00747 0.00000 -0.01396 -0.01386 -0.86850 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65141 0.00133 0.00000 0.00517 0.00492 0.65632 D16 -1.18317 0.00635 0.00000 0.04364 0.04412 -1.13906 D17 2.77817 0.01005 0.00000 0.05332 0.05379 2.83196 D18 0.02673 0.00337 0.00000 0.04324 0.04330 0.07003 D19 1.88858 0.00293 0.00000 0.01864 0.01878 1.90736 D20 -0.43326 0.00663 0.00000 0.02832 0.02845 -0.40481 D21 3.09849 -0.00005 0.00000 0.01824 0.01796 3.11645 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.85463 -0.00747 0.00000 -0.01396 -0.01386 -0.86850 D24 1.63555 -0.00880 0.00000 -0.01912 -0.01878 1.61677 D25 -1.63555 0.00880 0.00000 0.01912 0.01878 -1.61677 D26 0.65141 0.00133 0.00000 0.00516 0.00492 0.65632 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.85463 0.00747 0.00000 0.01396 0.01386 0.86850 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.65141 -0.00133 0.00000 -0.00516 -0.00492 -0.65632 D31 1.18317 -0.00635 0.00000 -0.04364 -0.04412 1.13906 D32 -1.88858 -0.00293 0.00000 -0.01864 -0.01878 -1.90736 D33 -0.02673 -0.00337 0.00000 -0.04324 -0.04330 -0.07003 D34 -3.09849 0.00005 0.00000 -0.01824 -0.01796 -3.11645 D35 -2.77817 -0.01005 0.00000 -0.05332 -0.05379 -2.83196 D36 0.43326 -0.00663 0.00000 -0.02832 -0.02845 0.40481 D37 -1.18317 0.00635 0.00000 0.04364 0.04412 -1.13906 D38 0.02673 0.00337 0.00000 0.04324 0.04330 0.07003 D39 2.77817 0.01005 0.00000 0.05332 0.05379 2.83196 D40 1.88858 0.00293 0.00000 0.01864 0.01878 1.90736 D41 3.09849 -0.00005 0.00000 0.01824 0.01796 3.11645 D42 -0.43326 0.00663 0.00000 0.02832 0.02845 -0.40481 Item Value Threshold Converged? Maximum Force 0.039079 0.000450 NO RMS Force 0.010129 0.000300 NO Maximum Displacement 0.195856 0.001800 NO RMS Displacement 0.062610 0.001200 NO Predicted change in Energy=-2.052355D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.497327 0.141036 -0.838564 2 6 0 -4.049419 0.201007 0.485001 3 6 0 -4.938859 0.456105 1.533745 4 6 0 -4.074634 2.708101 -1.100827 5 6 0 -4.964074 2.963199 -0.052083 6 6 0 -4.516166 3.023170 1.271482 7 1 0 -3.820650 -0.343490 -1.513576 8 1 0 -2.999024 0.136945 0.689008 9 1 0 -6.014468 3.027261 -0.256090 10 1 0 -3.498263 2.947856 1.592282 11 1 0 -5.192843 3.507696 1.946494 12 1 0 -5.515230 0.216350 -1.159365 13 1 0 -4.568279 0.190004 2.503363 14 1 0 -5.999688 0.562050 1.443581 15 1 0 -3.013805 2.602156 -1.010663 16 1 0 -4.445214 2.974202 -2.070445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398586 0.000000 3 C 2.433530 1.398586 0.000000 4 C 2.614818 2.966649 3.572022 0.000000 5 C 2.966649 2.958843 2.966649 1.398586 0.000000 6 C 3.572022 2.966649 2.614818 2.433530 1.398586 7 H 1.071587 2.084016 3.343039 3.089834 3.791776 8 H 2.139720 1.071938 2.139720 3.312294 3.521128 9 H 3.312294 3.521128 3.312294 2.139720 1.071938 10 H 3.845176 3.012478 2.878813 2.764512 2.202902 11 H 4.424329 3.791776 3.089834 3.343039 2.084016 12 H 1.069912 2.202902 2.764512 2.878813 3.012478 13 H 3.343039 2.084016 1.071587 4.424329 3.791776 14 H 2.764512 2.202902 1.069912 3.845176 3.012478 15 H 2.878813 3.012478 3.845176 1.069912 2.202902 16 H 3.089834 3.791776 4.424329 1.071587 2.084016 6 7 8 9 10 6 C 0.000000 7 H 4.424329 0.000000 8 H 3.312294 2.399429 0.000000 9 H 2.139720 4.213796 4.282527 0.000000 10 H 1.069912 4.536876 2.994389 3.123152 0.000000 11 H 1.071587 5.355990 4.213796 2.399429 1.819475 12 H 3.845176 1.819475 3.123152 2.994389 4.370451 13 H 3.089834 4.120603 2.399429 4.213796 3.095278 14 H 2.878813 3.783251 3.123152 2.994389 3.459958 15 H 2.764512 3.095278 2.994389 3.123152 2.670119 16 H 3.343039 3.421587 4.213796 2.399429 3.783251 11 12 13 14 15 11 H 0.000000 12 H 4.536876 0.000000 13 H 3.421587 3.783251 0.000000 14 H 3.095278 2.670119 1.819475 0.000000 15 H 3.783251 3.459958 4.536876 4.370451 0.000000 16 H 4.120603 3.095278 5.355990 4.536876 1.819475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.307409 1.216765 2 6 0 0.689582 1.308880 0.000000 3 6 0 0.000000 1.307409 -1.216765 4 6 0 0.000000 -1.307409 1.216765 5 6 0 -0.689582 -1.308880 0.000000 6 6 0 0.000000 -1.307409 -1.216765 7 1 0 0.589568 1.605996 2.060301 8 1 0 1.758029 1.222434 0.000000 9 1 0 -1.758029 -1.222434 0.000000 10 1 0 1.061746 -1.365842 -1.335059 11 1 0 -0.589568 -1.605996 -2.060301 12 1 0 -1.061746 1.365842 1.335059 13 1 0 0.589568 1.605996 -2.060301 14 1 0 -1.061746 1.365842 -1.335059 15 1 0 1.061746 -1.365842 1.335059 16 1 0 -0.589568 -1.605996 2.060301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4192132 3.0139234 2.0708289 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7099372728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.93D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000512 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.561026110 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0034 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 0.035015105 0.016082847 0.015296411 2 6 -0.058793090 -0.003360122 -0.010496250 3 6 0.038876374 0.013327519 -0.005449823 4 6 -0.038876374 -0.013327519 0.005449823 5 6 0.058793090 0.003360122 0.010496250 6 6 -0.035015105 -0.016082847 -0.015296411 7 1 0.000501426 0.009191870 -0.011708693 8 1 -0.000677623 -0.009199425 0.001095666 9 1 0.000677623 0.009199425 -0.001095666 10 1 0.001777207 0.001932711 -0.008513181 11 1 -0.000501426 -0.009191870 0.011708693 12 1 -0.001777207 -0.001932711 0.008513181 13 1 -0.003241629 0.011862843 0.008402392 14 1 0.001260493 -0.004100356 -0.007808094 15 1 -0.001260493 0.004100356 0.007808094 16 1 0.003241629 -0.011862843 -0.008402392 ------------------------------------------------------------------- Cartesian Forces: Max 0.058793090 RMS 0.017916678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031869183 RMS 0.008656597 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 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00262 0.00476 0.00977 0.01753 0.01904 Eigenvalues --- 0.01955 0.01956 0.01985 0.02008 0.02319 Eigenvalues --- 0.02639 0.03022 0.03037 0.03071 0.06462 Eigenvalues --- 0.07229 0.10110 0.10229 0.10358 0.10924 Eigenvalues --- 0.11912 0.12598 0.13600 0.13820 0.15901 Eigenvalues --- 0.15919 0.16859 0.22328 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37395 0.39154 0.41051 Eigenvalues --- 0.43923 0.439231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D33 D38 D5 1 0.55432 0.55432 0.19504 -0.19504 0.19504 D18 D1 D31 D16 D37 1 -0.19504 0.16854 0.16854 -0.16854 -0.16854 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04042 -0.04042 0.00000 0.01753 2 R2 -0.64476 0.64476 0.00000 0.00476 3 R3 0.00000 0.00000 0.00000 0.00977 4 R4 0.00000 0.00000 -0.01922 0.00262 5 R5 -0.04042 0.04042 -0.00274 0.01904 6 R6 0.00000 0.00000 0.00000 0.01955 7 R7 0.64476 -0.64476 0.00000 0.01956 8 R8 0.00000 0.00000 0.00000 0.01985 9 R9 0.00000 0.00000 0.00000 0.02008 10 R10 -0.04042 0.04042 -0.00681 0.02319 11 R11 0.00000 0.00000 -0.00527 0.02639 12 R12 0.00000 0.00000 0.00000 0.03022 13 R13 0.04042 -0.04042 0.00000 0.03037 14 R14 0.00000 0.00000 0.00000 0.03071 15 R15 0.00000 0.00000 0.00000 0.06462 16 R16 0.00000 0.00000 -0.00641 0.07229 17 A1 0.07756 -0.07756 0.00000 0.10110 18 A2 -0.00673 0.00673 0.00000 0.10229 19 A3 -0.00227 0.00227 -0.00150 0.10358 20 A4 -0.01821 0.01821 0.00000 0.10924 21 A5 0.00403 -0.00403 0.00000 0.11912 22 A6 -0.01209 0.01209 0.00000 0.12598 23 A7 0.00000 0.00000 -0.01251 0.13600 24 A8 0.00323 -0.00323 0.00000 0.13820 25 A9 -0.00323 0.00323 0.00000 0.15901 26 A10 -0.07756 0.07756 0.00000 0.15919 27 A11 0.00673 -0.00673 0.00000 0.16859 28 A12 0.00227 -0.00227 0.02963 0.22328 29 A13 0.01821 -0.01821 0.00184 0.37228 30 A14 -0.00403 0.00403 0.00000 0.37230 31 A15 0.01209 -0.01209 0.00000 0.37230 32 A16 -0.07756 0.07756 0.00000 0.37230 33 A17 -0.00403 0.00403 0.00000 0.37230 34 A18 0.01821 -0.01821 0.00000 0.37230 35 A19 0.00227 -0.00227 0.00000 0.37230 36 A20 0.00673 -0.00673 0.00000 0.37230 37 A21 0.01209 -0.01209 -0.00006 0.37230 38 A22 0.00000 0.00000 0.00478 0.37395 39 A23 -0.00323 0.00323 -0.00968 0.39154 40 A24 0.00323 -0.00323 0.00000 0.41051 41 A25 0.07756 -0.07756 0.00000 0.43923 42 A26 0.00403 -0.00403 0.00000 0.43923 43 A27 -0.01821 0.01821 0.000001000.00000 44 A28 -0.00227 0.00227 0.000001000.00000 45 A29 -0.00673 0.00673 0.000001000.00000 46 A30 -0.01209 0.01209 0.000001000.00000 47 D1 0.08368 -0.08368 0.000001000.00000 48 D2 0.08386 -0.08386 0.000001000.00000 49 D3 0.06055 -0.06055 0.000001000.00000 50 D4 0.06072 -0.06072 0.000001000.00000 51 D5 -0.00671 0.00671 0.000001000.00000 52 D6 -0.00653 0.00653 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.04291 -0.04291 0.000001000.00000 55 D9 0.09110 -0.09110 0.000001000.00000 56 D10 -0.09110 0.09110 0.000001000.00000 57 D11 -0.04819 0.04819 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.04291 0.04291 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04819 -0.04819 0.000001000.00000 62 D16 0.08368 -0.08368 0.000001000.00000 63 D17 0.06055 -0.06055 0.000001000.00000 64 D18 -0.00671 0.00671 0.000001000.00000 65 D19 0.08386 -0.08386 0.000001000.00000 66 D20 0.06072 -0.06072 0.000001000.00000 67 D21 -0.00653 0.00653 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.04291 -0.04291 0.000001000.00000 70 D24 0.09110 -0.09110 0.000001000.00000 71 D25 -0.09110 0.09110 0.000001000.00000 72 D26 -0.04819 0.04819 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.04291 0.04291 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04819 -0.04819 0.000001000.00000 77 D31 -0.08368 0.08368 0.000001000.00000 78 D32 -0.08386 0.08386 0.000001000.00000 79 D33 0.00671 -0.00671 0.000001000.00000 80 D34 0.00653 -0.00653 0.000001000.00000 81 D35 -0.06055 0.06055 0.000001000.00000 82 D36 -0.06072 0.06072 0.000001000.00000 83 D37 -0.08368 0.08368 0.000001000.00000 84 D38 0.00671 -0.00671 0.000001000.00000 85 D39 -0.06055 0.06055 0.000001000.00000 86 D40 -0.08386 0.08386 0.000001000.00000 87 D41 0.00653 -0.00653 0.000001000.00000 88 D42 -0.06072 0.06072 0.000001000.00000 RFO step: Lambda0=1.753126977D-02 Lambda=-2.20637507D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.06395169 RMS(Int)= 0.00148330 Iteration 2 RMS(Cart)= 0.00198708 RMS(Int)= 0.00051666 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00051665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051665 ClnCor: largest displacement from symmetrization is 3.40D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64294 -0.00867 0.00000 -0.00632 -0.00735 2.63560 R2 6.75014 -0.02248 0.00000 -0.20524 -0.20442 6.54573 R3 2.02501 0.00354 0.00000 0.00072 0.00072 2.02573 R4 2.02184 -0.00100 0.00000 0.00021 0.00021 2.02205 R5 2.64294 -0.00867 0.00000 -0.00632 -0.00735 2.63560 R6 2.02567 0.00009 0.00000 0.00202 0.00202 2.02769 R7 6.75014 -0.02248 0.00000 -0.20525 -0.20442 6.54573 R8 2.02501 0.00354 0.00000 0.00072 0.00072 2.02573 R9 2.02184 -0.00100 0.00000 0.00021 0.00021 2.02205 R10 2.64294 -0.00867 0.00000 -0.00632 -0.00735 2.63560 R11 2.02184 -0.00100 0.00000 0.00021 0.00021 2.02205 R12 2.02501 0.00354 0.00000 0.00072 0.00072 2.02573 R13 2.64294 -0.00867 0.00000 -0.00632 -0.00735 2.63560 R14 2.02567 0.00009 0.00000 0.00202 0.00202 2.02769 R15 2.02184 -0.00100 0.00000 0.00021 0.00021 2.02205 R16 2.02501 0.00354 0.00000 0.00072 0.00072 2.02573 A1 0.93734 -0.00606 0.00000 0.00067 -0.00053 0.93681 A2 1.99685 0.00943 0.00000 0.01644 0.01709 2.01394 A3 2.19620 -0.00933 0.00000 -0.01903 -0.01923 2.17697 A4 2.40426 0.00220 0.00000 0.00580 0.00603 2.41029 A5 1.68636 -0.00397 0.00000 -0.01007 -0.00982 1.67653 A6 2.03055 0.00139 0.00000 0.00150 0.00126 2.03182 A7 2.11039 0.03187 0.00000 0.02339 0.02198 2.13238 A8 2.08445 -0.01608 0.00000 -0.01349 -0.01321 2.07124 A9 2.08445 -0.01608 0.00000 -0.01349 -0.01321 2.07124 A10 0.93734 -0.00606 0.00000 0.00067 -0.00053 0.93681 A11 1.99685 0.00943 0.00000 0.01644 0.01709 2.01394 A12 2.19620 -0.00933 0.00000 -0.01903 -0.01923 2.17697 A13 2.40426 0.00220 0.00000 0.00580 0.00603 2.41029 A14 1.68636 -0.00397 0.00000 -0.01007 -0.00982 1.67653 A15 2.03055 0.00139 0.00000 0.00150 0.00126 2.03182 A16 0.93734 -0.00606 0.00000 0.00067 -0.00053 0.93681 A17 1.68636 -0.00397 0.00000 -0.01007 -0.00982 1.67653 A18 2.40426 0.00220 0.00000 0.00580 0.00603 2.41029 A19 2.19620 -0.00933 0.00000 -0.01903 -0.01923 2.17697 A20 1.99685 0.00943 0.00000 0.01644 0.01709 2.01394 A21 2.03055 0.00139 0.00000 0.00150 0.00126 2.03182 A22 2.11039 0.03187 0.00000 0.02339 0.02198 2.13238 A23 2.08445 -0.01608 0.00000 -0.01349 -0.01321 2.07124 A24 2.08445 -0.01608 0.00000 -0.01349 -0.01321 2.07124 A25 0.93734 -0.00606 0.00000 0.00067 -0.00053 0.93681 A26 1.68636 -0.00397 0.00000 -0.01007 -0.00982 1.67653 A27 2.40426 0.00220 0.00000 0.00580 0.00603 2.41029 A28 2.19620 -0.00933 0.00000 -0.01903 -0.01923 2.17697 A29 1.99685 0.00943 0.00000 0.01644 0.01709 2.01394 A30 2.03055 0.00139 0.00000 0.00150 0.00126 2.03182 D1 1.13906 -0.00749 0.00000 -0.06652 -0.06722 1.07184 D2 -1.90736 -0.00314 0.00000 -0.02192 -0.02218 -1.92954 D3 -2.83196 -0.00988 0.00000 -0.06889 -0.06947 -2.90143 D4 0.40481 -0.00553 0.00000 -0.02430 -0.02443 0.38038 D5 -0.07003 -0.00455 0.00000 -0.07099 -0.07103 -0.14107 D6 -3.11645 -0.00020 0.00000 -0.02640 -0.02600 3.14074 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.86850 0.00611 0.00000 0.01686 0.01677 0.88527 D9 -1.61677 0.00724 0.00000 0.02386 0.02346 -1.59332 D10 1.61677 -0.00724 0.00000 -0.02386 -0.02346 1.59332 D11 -0.65632 -0.00114 0.00000 -0.00701 -0.00669 -0.66301 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.86850 -0.00611 0.00000 -0.01686 -0.01677 -0.88527 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65632 0.00114 0.00000 0.00701 0.00669 0.66301 D16 -1.13906 0.00749 0.00000 0.06651 0.06722 -1.07184 D17 2.83196 0.00988 0.00000 0.06889 0.06947 2.90143 D18 0.07003 0.00455 0.00000 0.07099 0.07103 0.14107 D19 1.90736 0.00314 0.00000 0.02192 0.02218 1.92954 D20 -0.40481 0.00553 0.00000 0.02430 0.02443 -0.38038 D21 3.11645 0.00020 0.00000 0.02640 0.02600 -3.14074 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.86850 -0.00611 0.00000 -0.01686 -0.01677 -0.88527 D24 1.61677 -0.00724 0.00000 -0.02386 -0.02346 1.59332 D25 -1.61677 0.00724 0.00000 0.02386 0.02346 -1.59332 D26 0.65632 0.00114 0.00000 0.00701 0.00669 0.66301 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.86850 0.00611 0.00000 0.01686 0.01677 0.88527 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65632 -0.00114 0.00000 -0.00701 -0.00669 -0.66301 D31 1.13906 -0.00749 0.00000 -0.06651 -0.06722 1.07184 D32 -1.90736 -0.00314 0.00000 -0.02192 -0.02218 -1.92954 D33 -0.07003 -0.00455 0.00000 -0.07099 -0.07103 -0.14107 D34 -3.11645 -0.00020 0.00000 -0.02640 -0.02600 3.14074 D35 -2.83196 -0.00988 0.00000 -0.06889 -0.06947 -2.90143 D36 0.40481 -0.00553 0.00000 -0.02430 -0.02443 0.38038 D37 -1.13906 0.00749 0.00000 0.06652 0.06722 -1.07184 D38 0.07003 0.00455 0.00000 0.07099 0.07103 0.14107 D39 2.83196 0.00988 0.00000 0.06889 0.06947 2.90143 D40 1.90736 0.00314 0.00000 0.02192 0.02218 1.92954 D41 3.11645 0.00020 0.00000 0.02640 0.02600 -3.14074 D42 -0.40481 0.00553 0.00000 0.02430 0.02443 -0.38038 Item Value Threshold Converged? Maximum Force 0.031869 0.000450 NO RMS Force 0.008657 0.000300 NO Maximum Displacement 0.203547 0.001800 NO RMS Displacement 0.065136 0.001200 NO Predicted change in Energy=-2.049848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.477625 0.217167 -0.849218 2 6 0 -4.053809 0.237206 0.479376 3 6 0 -4.920646 0.533299 1.531092 4 6 0 -4.092846 2.630907 -1.098174 5 6 0 -4.959684 2.927000 -0.046459 6 6 0 -4.535867 2.947039 1.282136 7 1 0 -3.798849 -0.240356 -1.541355 8 1 0 -3.004883 0.146870 0.686599 9 1 0 -6.008609 3.017336 -0.253681 10 1 0 -3.516887 2.865250 1.598271 11 1 0 -5.214644 3.404562 1.974273 12 1 0 -5.496606 0.298956 -1.165353 13 1 0 -4.552894 0.297717 2.510060 14 1 0 -5.980527 0.644273 1.434711 15 1 0 -3.032966 2.519933 -1.001793 16 1 0 -4.460598 2.866489 -2.077142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394699 0.000000 3 C 2.441738 1.394699 0.000000 4 C 2.456863 2.867054 3.463850 0.000000 5 C 2.867054 2.886539 2.867054 1.394699 0.000000 6 C 3.463850 2.867054 2.456863 2.441738 1.394699 7 H 1.071970 2.091991 3.361087 2.920102 3.689769 8 H 2.129001 1.073008 2.129001 3.246463 3.476744 9 H 3.246463 3.476744 3.246463 2.129001 1.073008 10 H 3.731697 2.906343 2.722692 2.767212 2.188747 11 H 4.321433 3.689769 2.920102 3.361087 2.091991 12 H 1.070024 2.188747 2.767212 2.722692 2.906343 13 H 3.361087 2.091991 1.071970 4.321433 3.689769 14 H 2.767212 2.188747 1.070024 3.731697 2.906343 15 H 2.722692 2.906343 3.731697 1.070024 2.188747 16 H 2.920102 3.689769 4.321433 1.071970 2.091991 6 7 8 9 10 6 C 0.000000 7 H 4.321433 0.000000 8 H 3.246463 2.396686 0.000000 9 H 2.129001 4.141703 4.259821 0.000000 10 H 1.070024 4.425104 2.912539 3.108301 0.000000 11 H 1.071970 5.258283 4.141703 2.396686 1.820608 12 H 3.731697 1.820608 3.108301 2.912539 4.259433 13 H 2.920102 4.155968 2.396686 4.141703 2.914944 14 H 2.722692 3.794635 3.108301 2.912539 3.320996 15 H 2.767212 2.914944 2.912539 3.108301 2.667163 16 H 3.361087 3.221408 4.141703 2.396686 3.794635 11 12 13 14 15 11 H 0.000000 12 H 4.425104 0.000000 13 H 3.221408 3.794635 0.000000 14 H 2.914944 2.667163 1.820608 0.000000 15 H 3.794635 3.320996 4.425104 4.259433 0.000000 16 H 4.155968 2.914944 5.258283 4.425104 1.820608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.228431 1.220869 2 6 0 0.672537 1.276997 0.000000 3 6 0 0.000000 1.228431 -1.220869 4 6 0 0.000000 -1.228431 1.220869 5 6 0 -0.672537 -1.276997 0.000000 6 6 0 0.000000 -1.228431 -1.220869 7 1 0 0.583022 1.501483 2.077984 8 1 0 1.744158 1.222469 0.000000 9 1 0 -1.744158 -1.222469 0.000000 10 1 0 1.063024 -1.275631 -1.333581 11 1 0 -0.583022 -1.501483 -2.077984 12 1 0 -1.063024 1.275631 1.333581 13 1 0 0.583022 1.501483 -2.077984 14 1 0 -1.063024 1.275631 -1.333581 15 1 0 1.063024 -1.275631 1.333581 16 1 0 -0.583022 -1.501483 2.077984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4205844 3.3000086 2.1871816 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2737452742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.68D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001167 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.580905697 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 0.027851575 0.017305342 0.014412689 2 6 -0.044988531 -0.007330980 -0.007399586 3 6 0.031929302 0.014395553 -0.007496559 4 6 -0.031929302 -0.014395553 0.007496559 5 6 0.044988531 0.007330980 0.007399586 6 6 -0.027851575 -0.017305342 -0.014412689 7 1 0.000178034 0.007891551 -0.009326861 8 1 -0.000679897 -0.008313439 0.000977574 9 1 0.000679897 0.008313439 -0.000977574 10 1 0.001698497 0.003429407 -0.006760105 11 1 -0.000178034 -0.007891551 0.009326861 12 1 -0.001698497 -0.003429407 0.006760105 13 1 -0.002762260 0.009989689 0.006471062 14 1 0.000643563 -0.005100657 -0.005823562 15 1 -0.000643563 0.005100657 0.005823562 16 1 0.002762260 -0.009989689 -0.006471062 ------------------------------------------------------------------- Cartesian Forces: Max 0.044988531 RMS 0.014702755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021159669 RMS 0.006597658 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 LST/QST climbing along tangent vector Eigenvalues --- 0.00488 0.00535 0.00947 0.01716 0.01907 Eigenvalues --- 0.01962 0.01970 0.01992 0.02022 0.02418 Eigenvalues --- 0.02771 0.02902 0.03050 0.03094 0.06466 Eigenvalues --- 0.07037 0.09924 0.10128 0.10256 0.11329 Eigenvalues --- 0.11921 0.12626 0.13595 0.13830 0.15815 Eigenvalues --- 0.15834 0.17113 0.23045 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37398 0.38990 0.41190 Eigenvalues --- 0.43923 0.439231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D25 D9 D24 1 0.25577 0.25577 0.22935 0.22935 0.22935 D10 D30 D11 D26 D15 1 0.22935 0.22769 0.22769 0.22769 0.22769 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04027 -0.04027 0.00000 0.01716 2 R2 -0.64816 0.64816 -0.01612 0.00535 3 R3 0.00000 0.00000 0.00000 0.00947 4 R4 0.00000 0.00000 0.00000 0.00488 5 R5 -0.04027 0.04027 -0.00143 0.01907 6 R6 0.00000 0.00000 0.00000 0.01962 7 R7 0.64816 -0.64816 0.00000 0.01970 8 R8 0.00000 0.00000 0.00000 0.01992 9 R9 0.00000 0.00000 0.00000 0.02022 10 R10 -0.04027 0.04027 -0.00723 0.02418 11 R11 0.00000 0.00000 -0.00064 0.02771 12 R12 0.00000 0.00000 0.00000 0.02902 13 R13 0.04027 -0.04027 0.00000 0.03050 14 R14 0.00000 0.00000 0.00000 0.03094 15 R15 0.00000 0.00000 0.00000 0.06466 16 R16 0.00000 0.00000 -0.00444 0.07037 17 A1 0.07578 -0.07578 0.00000 0.09924 18 A2 -0.00501 0.00501 0.00000 0.10128 19 A3 -0.00293 0.00293 -0.00084 0.10256 20 A4 -0.01674 0.01674 0.00000 0.11329 21 A5 0.00391 -0.00391 0.00000 0.11921 22 A6 -0.01299 0.01299 0.00000 0.12626 23 A7 0.00000 0.00000 -0.00970 0.13595 24 A8 0.00503 -0.00503 0.00000 0.13830 25 A9 -0.00503 0.00503 0.00000 0.15815 26 A10 -0.07578 0.07578 0.00000 0.15834 27 A11 0.00501 -0.00501 0.00000 0.17113 28 A12 0.00293 -0.00293 0.02115 0.23045 29 A13 0.01674 -0.01674 0.00149 0.37228 30 A14 -0.00391 0.00391 0.00000 0.37230 31 A15 0.01299 -0.01299 0.00000 0.37230 32 A16 -0.07578 0.07578 0.00000 0.37230 33 A17 -0.00391 0.00391 0.00000 0.37230 34 A18 0.01674 -0.01674 0.00000 0.37230 35 A19 0.00293 -0.00293 0.00000 0.37230 36 A20 0.00501 -0.00501 0.00000 0.37230 37 A21 0.01299 -0.01299 0.00030 0.37231 38 A22 0.00000 0.00000 0.00365 0.37398 39 A23 -0.00503 0.00503 -0.00811 0.38990 40 A24 0.00503 -0.00503 0.00000 0.41190 41 A25 0.07578 -0.07578 0.00000 0.43923 42 A26 0.00391 -0.00391 0.00000 0.43923 43 A27 -0.01674 0.01674 0.000001000.00000 44 A28 -0.00293 0.00293 0.000001000.00000 45 A29 -0.00501 0.00501 0.000001000.00000 46 A30 -0.01299 0.01299 0.000001000.00000 47 D1 0.07946 -0.07946 0.000001000.00000 48 D2 0.07985 -0.07985 0.000001000.00000 49 D3 0.05938 -0.05938 0.000001000.00000 50 D4 0.05977 -0.05977 0.000001000.00000 51 D5 -0.00679 0.00679 0.000001000.00000 52 D6 -0.00640 0.00640 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.04243 -0.04243 0.000001000.00000 55 D9 0.09005 -0.09005 0.000001000.00000 56 D10 -0.09005 0.09005 0.000001000.00000 57 D11 -0.04762 0.04762 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.04243 0.04243 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04762 -0.04762 0.000001000.00000 62 D16 0.07946 -0.07946 0.000001000.00000 63 D17 0.05938 -0.05938 0.000001000.00000 64 D18 -0.00679 0.00679 0.000001000.00000 65 D19 0.07985 -0.07985 0.000001000.00000 66 D20 0.05977 -0.05977 0.000001000.00000 67 D21 -0.00640 0.00640 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.04243 -0.04243 0.000001000.00000 70 D24 0.09005 -0.09005 0.000001000.00000 71 D25 -0.09005 0.09005 0.000001000.00000 72 D26 -0.04762 0.04762 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.04243 0.04243 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04762 -0.04762 0.000001000.00000 77 D31 -0.07946 0.07946 0.000001000.00000 78 D32 -0.07985 0.07985 0.000001000.00000 79 D33 0.00679 -0.00679 0.000001000.00000 80 D34 0.00640 -0.00640 0.000001000.00000 81 D35 -0.05938 0.05938 0.000001000.00000 82 D36 -0.05977 0.05977 0.000001000.00000 83 D37 -0.07946 0.07946 0.000001000.00000 84 D38 0.00679 -0.00679 0.000001000.00000 85 D39 -0.05938 0.05938 0.000001000.00000 86 D40 -0.07985 0.07985 0.000001000.00000 87 D41 0.00640 -0.00640 0.000001000.00000 88 D42 -0.05977 0.05977 0.000001000.00000 RFO step: Lambda0=1.715771905D-02 Lambda=-1.62538145D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.05799030 RMS(Int)= 0.00140776 Iteration 2 RMS(Cart)= 0.00165881 RMS(Int)= 0.00039840 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00039840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039840 ClnCor: largest displacement from symmetrization is 1.99D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63560 -0.00718 0.00000 -0.00721 -0.00794 2.62766 R2 6.54573 -0.01860 0.00000 -0.20449 -0.20389 6.34184 R3 2.02573 0.00277 0.00000 0.00072 0.00072 2.02645 R4 2.02205 -0.00064 0.00000 0.00073 0.00073 2.02278 R5 2.63560 -0.00718 0.00000 -0.00722 -0.00794 2.62766 R6 2.02769 0.00022 0.00000 0.00268 0.00268 2.03037 R7 6.54573 -0.01860 0.00000 -0.20445 -0.20389 6.34184 R8 2.02573 0.00277 0.00000 0.00072 0.00072 2.02645 R9 2.02205 -0.00064 0.00000 0.00073 0.00073 2.02278 R10 2.63560 -0.00718 0.00000 -0.00722 -0.00794 2.62766 R11 2.02205 -0.00064 0.00000 0.00073 0.00073 2.02278 R12 2.02573 0.00277 0.00000 0.00072 0.00072 2.02645 R13 2.63560 -0.00718 0.00000 -0.00721 -0.00794 2.62766 R14 2.02769 0.00022 0.00000 0.00268 0.00268 2.03037 R15 2.02205 -0.00064 0.00000 0.00073 0.00073 2.02278 R16 2.02573 0.00277 0.00000 0.00072 0.00072 2.02645 A1 0.93681 -0.00404 0.00000 0.01258 0.01181 0.94862 A2 2.01394 0.00732 0.00000 0.01702 0.01732 2.03126 A3 2.17697 -0.00742 0.00000 -0.02429 -0.02460 2.15237 A4 2.41029 0.00215 0.00000 0.00966 0.00963 2.41991 A5 1.67653 -0.00332 0.00000 -0.00741 -0.00700 1.66954 A6 2.03182 0.00093 0.00000 -0.00222 -0.00245 2.02936 A7 2.13238 0.02116 0.00000 0.00410 0.00274 2.13512 A8 2.07124 -0.01078 0.00000 -0.00540 -0.00542 2.06582 A9 2.07124 -0.01078 0.00000 -0.00540 -0.00542 2.06582 A10 0.93681 -0.00404 0.00000 0.01257 0.01181 0.94862 A11 2.01394 0.00732 0.00000 0.01702 0.01732 2.03126 A12 2.17697 -0.00742 0.00000 -0.02429 -0.02460 2.15237 A13 2.41029 0.00215 0.00000 0.00966 0.00963 2.41991 A14 1.67653 -0.00332 0.00000 -0.00741 -0.00700 1.66954 A15 2.03182 0.00093 0.00000 -0.00222 -0.00245 2.02936 A16 0.93681 -0.00404 0.00000 0.01257 0.01181 0.94862 A17 1.67653 -0.00332 0.00000 -0.00741 -0.00700 1.66954 A18 2.41029 0.00215 0.00000 0.00966 0.00963 2.41991 A19 2.17697 -0.00742 0.00000 -0.02429 -0.02460 2.15237 A20 2.01394 0.00732 0.00000 0.01702 0.01732 2.03126 A21 2.03182 0.00093 0.00000 -0.00222 -0.00245 2.02936 A22 2.13238 0.02116 0.00000 0.00410 0.00274 2.13512 A23 2.07124 -0.01078 0.00000 -0.00540 -0.00542 2.06582 A24 2.07124 -0.01078 0.00000 -0.00540 -0.00542 2.06582 A25 0.93681 -0.00404 0.00000 0.01258 0.01181 0.94862 A26 1.67653 -0.00332 0.00000 -0.00741 -0.00700 1.66954 A27 2.41029 0.00215 0.00000 0.00966 0.00963 2.41991 A28 2.17697 -0.00742 0.00000 -0.02429 -0.02460 2.15237 A29 2.01394 0.00732 0.00000 0.01702 0.01732 2.03126 A30 2.03182 0.00093 0.00000 -0.00222 -0.00245 2.02936 D1 1.07184 -0.00715 0.00000 -0.08226 -0.08294 0.98890 D2 -1.92954 -0.00283 0.00000 -0.02565 -0.02604 -1.95558 D3 -2.90143 -0.00848 0.00000 -0.08019 -0.08047 -2.98190 D4 0.38038 -0.00416 0.00000 -0.02358 -0.02357 0.35681 D5 -0.14107 -0.00546 0.00000 -0.10851 -0.10842 -0.24949 D6 3.14074 -0.00114 0.00000 -0.05190 -0.05152 3.08922 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.88527 0.00508 0.00000 0.03163 0.03164 0.91691 D9 -1.59332 0.00609 0.00000 0.03547 0.03529 -1.55803 D10 1.59332 -0.00609 0.00000 -0.03547 -0.03529 1.55803 D11 -0.66301 -0.00100 0.00000 -0.00384 -0.00365 -0.66666 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.88527 -0.00508 0.00000 -0.03163 -0.03164 -0.91691 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.66301 0.00100 0.00000 0.00384 0.00365 0.66666 D16 -1.07184 0.00715 0.00000 0.08227 0.08294 -0.98890 D17 2.90143 0.00848 0.00000 0.08019 0.08047 2.98190 D18 0.14107 0.00546 0.00000 0.10851 0.10842 0.24949 D19 1.92954 0.00283 0.00000 0.02566 0.02604 1.95558 D20 -0.38038 0.00416 0.00000 0.02358 0.02357 -0.35681 D21 -3.14074 0.00114 0.00000 0.05189 0.05152 -3.08922 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.88527 -0.00508 0.00000 -0.03162 -0.03164 -0.91691 D24 1.59332 -0.00609 0.00000 -0.03546 -0.03529 1.55803 D25 -1.59332 0.00609 0.00000 0.03546 0.03529 -1.55803 D26 0.66301 0.00100 0.00000 0.00384 0.00365 0.66666 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.88527 0.00508 0.00000 0.03162 0.03164 0.91691 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.66301 -0.00100 0.00000 -0.00384 -0.00365 -0.66666 D31 1.07184 -0.00715 0.00000 -0.08227 -0.08294 0.98890 D32 -1.92954 -0.00283 0.00000 -0.02566 -0.02604 -1.95558 D33 -0.14107 -0.00546 0.00000 -0.10851 -0.10842 -0.24949 D34 3.14074 -0.00114 0.00000 -0.05189 -0.05152 3.08922 D35 -2.90143 -0.00848 0.00000 -0.08019 -0.08047 -2.98190 D36 0.38038 -0.00416 0.00000 -0.02358 -0.02357 0.35681 D37 -1.07184 0.00715 0.00000 0.08226 0.08294 -0.98890 D38 0.14107 0.00546 0.00000 0.10851 0.10842 0.24949 D39 2.90143 0.00848 0.00000 0.08019 0.08047 2.98190 D40 1.92954 0.00283 0.00000 0.02565 0.02604 1.95558 D41 -3.14074 0.00114 0.00000 0.05190 0.05152 -3.08922 D42 -0.38038 0.00416 0.00000 0.02358 0.02357 -0.35681 Item Value Threshold Converged? Maximum Force 0.021160 0.000450 NO RMS Force 0.006598 0.000300 NO Maximum Displacement 0.198584 0.001800 NO RMS Displacement 0.058977 0.001200 NO Predicted change in Energy=-1.817251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.458596 0.289546 -0.852460 2 6 0 -4.052352 0.257293 0.476980 3 6 0 -4.900616 0.604963 1.522474 4 6 0 -4.112876 2.559243 -1.089556 5 6 0 -4.961140 2.906913 -0.044062 6 6 0 -4.554897 2.874660 1.285378 7 1 0 -3.784034 -0.139145 -1.567390 8 1 0 -3.006188 0.133436 0.688140 9 1 0 -6.007305 3.030770 -0.255223 10 1 0 -3.530001 2.801676 1.585448 11 1 0 -5.229459 3.303351 2.000308 12 1 0 -5.483492 0.362530 -1.152530 13 1 0 -4.543510 0.402803 2.513201 14 1 0 -5.960753 0.703095 1.411753 15 1 0 -3.052739 2.461111 -0.978835 16 1 0 -4.469983 2.761403 -2.080283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390498 0.000000 3 C 2.436223 1.390498 0.000000 4 C 2.308086 2.785080 3.355956 0.000000 5 C 2.785080 2.849187 2.785080 1.390498 0.000000 6 C 3.355956 2.785080 2.308086 2.436223 1.390498 7 H 1.072350 2.099668 3.368636 2.760029 3.603412 8 H 2.123043 1.074425 2.123043 3.204607 3.471331 9 H 3.204607 3.471331 3.204607 2.123043 1.074425 10 H 3.621668 2.824082 2.590000 2.748484 2.171298 11 H 4.220845 3.603412 2.760029 3.368636 2.099668 12 H 1.070411 2.171298 2.748484 2.590000 2.824082 13 H 3.368636 2.099668 1.072350 4.220845 3.603412 14 H 2.748484 2.171298 1.070411 3.621668 2.824082 15 H 2.590000 2.824082 3.621668 1.070411 2.171298 16 H 2.760029 3.603412 4.220845 1.072350 2.099668 6 7 8 9 10 6 C 0.000000 7 H 4.220845 0.000000 8 H 3.204607 2.401408 0.000000 9 H 2.123043 4.088163 4.276820 0.000000 10 H 1.070411 4.318952 2.863398 3.094767 0.000000 11 H 1.072350 5.164155 4.088163 2.401408 1.819874 12 H 3.621668 1.819874 3.094767 2.863398 4.154766 13 H 2.760029 4.185897 2.401408 4.088163 2.764511 14 H 2.590000 3.784544 3.094767 2.863398 3.216017 15 H 2.748484 2.764511 2.863398 3.094767 2.630459 16 H 3.368636 3.024362 4.088163 2.401408 3.784544 11 12 13 14 15 11 H 0.000000 12 H 4.318952 0.000000 13 H 3.024362 3.784544 0.000000 14 H 2.764511 2.630459 1.819874 0.000000 15 H 3.784544 3.216017 4.318952 4.154766 0.000000 16 H 4.185897 2.764511 5.164155 4.318952 1.819874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.154043 1.218111 2 6 0 0.661927 1.261475 0.000000 3 6 0 0.000000 1.154043 -1.218111 4 6 0 0.000000 -1.154043 1.218111 5 6 0 -0.661927 -1.261475 0.000000 6 6 0 0.000000 -1.154043 -1.218111 7 1 0 0.568811 1.401123 2.092948 8 1 0 1.736271 1.248263 0.000000 9 1 0 -1.736271 -1.248263 0.000000 10 1 0 1.064779 -1.204964 -1.315229 11 1 0 -0.568811 -1.401123 -2.092948 12 1 0 -1.064779 1.204964 1.315229 13 1 0 0.568811 1.401123 -2.092948 14 1 0 -1.064779 1.204964 -1.315229 15 1 0 1.064779 -1.204964 1.315229 16 1 0 -0.568811 -1.401123 2.092948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4582865 3.5717455 2.2987941 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7908445342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.46D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001742 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.598309949 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0026 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 0.020749241 0.015483517 0.011121416 2 6 -0.031384214 -0.009028844 -0.004642069 3 6 0.024044715 0.013131929 -0.006584855 4 6 -0.024044715 -0.013131929 0.006584855 5 6 0.031384214 0.009028844 0.004642069 6 6 -0.020749241 -0.015483517 -0.011121416 7 1 -0.000221049 0.006025190 -0.007180255 8 1 -0.001101384 -0.006545515 0.000664328 9 1 0.001101384 0.006545515 -0.000664328 10 1 0.001331956 0.004228917 -0.004646567 11 1 0.000221049 -0.006025190 0.007180255 12 1 -0.001331956 -0.004228917 0.004646567 13 1 -0.002463401 0.007625290 0.004867694 14 1 0.000200756 -0.005322631 -0.003588554 15 1 -0.000200756 0.005322631 0.003588554 16 1 0.002463401 -0.007625290 -0.004867694 ------------------------------------------------------------------- Cartesian Forces: Max 0.031384214 RMS 0.011140693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013035810 RMS 0.004624839 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 --- 0.00499 0.00916 0.00961 0.01427 0.01920 Eigenvalues --- 0.01975 0.02002 0.02020 0.02088 0.02448 Eigenvalues --- 0.02822 0.03076 0.03151 0.03196 0.06409 Eigenvalues --- 0.06843 0.09602 0.09875 0.10030 0.11794 Eigenvalues --- 0.11989 0.12532 0.13525 0.13865 0.15664 Eigenvalues --- 0.15686 0.17369 0.23212 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37399 0.39102 0.41549 Eigenvalues --- 0.43923 0.439231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D10 D24 D25 1 0.25761 0.25761 0.22865 0.22865 0.22865 D9 D11 D30 D15 D26 1 0.22865 0.22824 0.22824 0.22824 0.22824 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9756 Tangent TS vect // Eig F Eigenval 1 R1 0.03928 -0.00392 0.00000 0.01427 2 R2 -0.65110 0.63122 0.00000 0.00916 3 R3 0.00000 0.00000 -0.02464 0.00961 4 R4 0.00000 0.00000 0.00000 0.00499 5 R5 -0.03928 0.00392 -0.00126 0.01920 6 R6 0.00000 0.00000 0.00000 0.01975 7 R7 0.65110 -0.63122 0.00000 0.02002 8 R8 0.00000 0.00000 0.00000 0.02020 9 R9 0.00000 0.00000 0.00000 0.02088 10 R10 -0.03928 0.00392 -0.01116 0.02448 11 R11 0.00000 0.00000 0.00000 0.02822 12 R12 0.00000 0.00000 -0.00560 0.03076 13 R13 0.03928 -0.00392 0.00000 0.03151 14 R14 0.00000 0.00000 0.00000 0.03196 15 R15 0.00000 0.00000 0.00000 0.06409 16 R16 0.00000 0.00000 -0.00560 0.06843 17 A1 0.07431 -0.07597 0.00000 0.09602 18 A2 -0.00330 -0.02017 0.00000 0.09875 19 A3 -0.00500 0.00349 -0.00081 0.10030 20 A4 -0.01572 0.02496 0.00000 0.11794 21 A5 0.00452 0.01437 0.00000 0.11989 22 A6 -0.01412 0.01980 0.00000 0.12532 23 A7 0.00000 0.00000 -0.01391 0.13525 24 A8 0.00751 0.00044 0.00000 0.13865 25 A9 -0.00751 -0.00044 0.00000 0.15664 26 A10 -0.07431 0.07597 0.00000 0.15686 27 A11 0.00330 0.02017 0.00000 0.17369 28 A12 0.00500 -0.00349 0.02715 0.23212 29 A13 0.01572 -0.02496 0.00216 0.37229 30 A14 -0.00452 -0.01437 0.00000 0.37230 31 A15 0.01412 -0.01980 0.00000 0.37230 32 A16 -0.07431 0.07597 0.00000 0.37230 33 A17 -0.00452 -0.01437 0.00000 0.37230 34 A18 0.01572 -0.02496 0.00000 0.37230 35 A19 0.00500 -0.00349 0.00000 0.37230 36 A20 0.00330 0.02017 0.00000 0.37230 37 A21 0.01412 -0.01980 0.00019 0.37234 38 A22 0.00000 0.00000 0.00544 0.37399 39 A23 -0.00751 -0.00044 -0.01099 0.39102 40 A24 0.00751 0.00044 0.00000 0.41549 41 A25 0.07431 -0.07597 0.00000 0.43923 42 A26 0.00452 0.01437 0.00000 0.43923 43 A27 -0.01572 0.02496 0.000001000.00000 44 A28 -0.00500 0.00349 0.000001000.00000 45 A29 -0.00330 -0.02017 0.000001000.00000 46 A30 -0.01412 0.01980 0.000001000.00000 47 D1 0.07505 -0.06847 0.000001000.00000 48 D2 0.07586 -0.06842 0.000001000.00000 49 D3 0.05858 -0.02849 0.000001000.00000 50 D4 0.05939 -0.02844 0.000001000.00000 51 D5 -0.00696 -0.01566 0.000001000.00000 52 D6 -0.00616 -0.01561 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.04182 -0.02493 0.000001000.00000 55 D9 0.08930 -0.13685 0.000001000.00000 56 D10 -0.08930 0.13685 0.000001000.00000 57 D11 -0.04748 0.11192 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.04182 0.02493 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04748 -0.11192 0.000001000.00000 62 D16 0.07505 -0.06847 0.000001000.00000 63 D17 0.05858 -0.02849 0.000001000.00000 64 D18 -0.00696 -0.01566 0.000001000.00000 65 D19 0.07586 -0.06842 0.000001000.00000 66 D20 0.05939 -0.02844 0.000001000.00000 67 D21 -0.00616 -0.01561 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.04182 -0.02493 0.000001000.00000 70 D24 0.08930 -0.13685 0.000001000.00000 71 D25 -0.08930 0.13685 0.000001000.00000 72 D26 -0.04748 0.11192 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.04182 0.02493 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04748 -0.11192 0.000001000.00000 77 D31 -0.07505 0.06847 0.000001000.00000 78 D32 -0.07586 0.06842 0.000001000.00000 79 D33 0.00696 0.01566 0.000001000.00000 80 D34 0.00616 0.01561 0.000001000.00000 81 D35 -0.05858 0.02849 0.000001000.00000 82 D36 -0.05939 0.02844 0.000001000.00000 83 D37 -0.07505 0.06847 0.000001000.00000 84 D38 0.00696 0.01566 0.000001000.00000 85 D39 -0.05858 0.02849 0.000001000.00000 86 D40 -0.07586 0.06842 0.000001000.00000 87 D41 0.00616 0.01561 0.000001000.00000 88 D42 -0.05939 0.02844 0.000001000.00000 RFO step: Lambda0=1.426721453D-02 Lambda=-2.52865684D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.05951795 RMS(Int)= 0.00164274 Iteration 2 RMS(Cart)= 0.00204284 RMS(Int)= 0.00054522 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00054521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054521 ClnCor: largest displacement from symmetrization is 1.33D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62766 -0.00453 0.00000 -0.00735 -0.00810 2.61956 R2 6.34184 -0.01304 0.00000 -0.19462 -0.19398 6.14785 R3 2.02645 0.00224 0.00000 0.00304 0.00304 2.02949 R4 2.02278 -0.00032 0.00000 0.00123 0.00123 2.02402 R5 2.62766 -0.00453 0.00000 -0.00735 -0.00810 2.61956 R6 2.03037 -0.00019 0.00000 0.00155 0.00155 2.03192 R7 6.34184 -0.01304 0.00000 -0.19460 -0.19398 6.14785 R8 2.02645 0.00224 0.00000 0.00304 0.00304 2.02949 R9 2.02278 -0.00032 0.00000 0.00123 0.00123 2.02402 R10 2.62766 -0.00453 0.00000 -0.00735 -0.00810 2.61956 R11 2.02278 -0.00032 0.00000 0.00123 0.00123 2.02402 R12 2.02645 0.00224 0.00000 0.00304 0.00304 2.02949 R13 2.62766 -0.00453 0.00000 -0.00735 -0.00810 2.61956 R14 2.03037 -0.00019 0.00000 0.00155 0.00155 2.03192 R15 2.02278 -0.00032 0.00000 0.00123 0.00123 2.02402 R16 2.02645 0.00224 0.00000 0.00304 0.00304 2.02949 A1 0.94862 -0.00251 0.00000 0.02054 0.01975 0.96837 A2 2.03126 0.00542 0.00000 0.02863 0.02879 2.06005 A3 2.15237 -0.00539 0.00000 -0.03716 -0.03777 2.11460 A4 2.41991 0.00194 0.00000 0.01302 0.01253 2.43244 A5 1.66954 -0.00231 0.00000 -0.00857 -0.00772 1.66181 A6 2.02936 0.00028 0.00000 -0.00718 -0.00746 2.02190 A7 2.13512 0.01243 0.00000 0.00296 0.00116 2.13628 A8 2.06582 -0.00647 0.00000 -0.00752 -0.00778 2.05804 A9 2.06582 -0.00647 0.00000 -0.00752 -0.00778 2.05804 A10 0.94862 -0.00251 0.00000 0.02054 0.01975 0.96837 A11 2.03126 0.00542 0.00000 0.02863 0.02879 2.06005 A12 2.15237 -0.00539 0.00000 -0.03716 -0.03777 2.11460 A13 2.41991 0.00194 0.00000 0.01302 0.01253 2.43244 A14 1.66954 -0.00231 0.00000 -0.00856 -0.00772 1.66181 A15 2.02936 0.00028 0.00000 -0.00718 -0.00746 2.02190 A16 0.94862 -0.00251 0.00000 0.02054 0.01975 0.96837 A17 1.66954 -0.00231 0.00000 -0.00856 -0.00772 1.66181 A18 2.41991 0.00194 0.00000 0.01302 0.01253 2.43244 A19 2.15237 -0.00539 0.00000 -0.03716 -0.03777 2.11460 A20 2.03126 0.00542 0.00000 0.02863 0.02879 2.06005 A21 2.02936 0.00028 0.00000 -0.00718 -0.00746 2.02190 A22 2.13512 0.01243 0.00000 0.00296 0.00116 2.13628 A23 2.06582 -0.00647 0.00000 -0.00752 -0.00778 2.05804 A24 2.06582 -0.00647 0.00000 -0.00752 -0.00778 2.05804 A25 0.94862 -0.00251 0.00000 0.02054 0.01975 0.96837 A26 1.66954 -0.00231 0.00000 -0.00857 -0.00772 1.66181 A27 2.41991 0.00194 0.00000 0.01302 0.01253 2.43244 A28 2.15237 -0.00539 0.00000 -0.03716 -0.03777 2.11460 A29 2.03126 0.00542 0.00000 0.02863 0.02879 2.06005 A30 2.02936 0.00028 0.00000 -0.00718 -0.00746 2.02190 D1 0.98890 -0.00614 0.00000 -0.09911 -0.10014 0.88876 D2 -1.95558 -0.00223 0.00000 -0.02655 -0.02732 -1.98290 D3 -2.98190 -0.00660 0.00000 -0.09760 -0.09762 -3.07952 D4 0.35681 -0.00269 0.00000 -0.02503 -0.02480 0.33201 D5 -0.24949 -0.00551 0.00000 -0.14183 -0.14157 -0.39106 D6 3.08922 -0.00160 0.00000 -0.06926 -0.06875 3.02047 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.91691 0.00405 0.00000 0.05001 0.05008 0.96699 D9 -1.55803 0.00485 0.00000 0.06178 0.06173 -1.49630 D10 1.55803 -0.00485 0.00000 -0.06178 -0.06173 1.49630 D11 -0.66666 -0.00080 0.00000 -0.01177 -0.01165 -0.67831 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.91691 -0.00405 0.00000 -0.05001 -0.05008 -0.96699 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.66666 0.00080 0.00000 0.01177 0.01165 0.67831 D16 -0.98890 0.00614 0.00000 0.09912 0.10014 -0.88876 D17 2.98190 0.00660 0.00000 0.09760 0.09762 3.07952 D18 0.24949 0.00551 0.00000 0.14183 0.14157 0.39106 D19 1.95558 0.00223 0.00000 0.02655 0.02732 1.98290 D20 -0.35681 0.00269 0.00000 0.02503 0.02480 -0.33201 D21 -3.08922 0.00160 0.00000 0.06926 0.06875 -3.02047 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.91691 -0.00405 0.00000 -0.05001 -0.05008 -0.96699 D24 1.55803 -0.00485 0.00000 -0.06177 -0.06173 1.49630 D25 -1.55803 0.00485 0.00000 0.06177 0.06173 -1.49630 D26 0.66666 0.00080 0.00000 0.01177 0.01165 0.67831 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.91691 0.00405 0.00000 0.05001 0.05008 0.96699 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.66666 -0.00080 0.00000 -0.01177 -0.01165 -0.67831 D31 0.98890 -0.00614 0.00000 -0.09912 -0.10014 0.88876 D32 -1.95558 -0.00223 0.00000 -0.02655 -0.02732 -1.98290 D33 -0.24949 -0.00551 0.00000 -0.14183 -0.14157 -0.39106 D34 3.08922 -0.00160 0.00000 -0.06926 -0.06875 3.02047 D35 -2.98190 -0.00660 0.00000 -0.09760 -0.09762 -3.07952 D36 0.35681 -0.00269 0.00000 -0.02503 -0.02480 0.33201 D37 -0.98890 0.00614 0.00000 0.09911 0.10014 -0.88876 D38 0.24949 0.00551 0.00000 0.14183 0.14157 0.39106 D39 2.98190 0.00660 0.00000 0.09760 0.09762 3.07952 D40 1.95558 0.00223 0.00000 0.02655 0.02732 1.98290 D41 -3.08922 0.00160 0.00000 0.06926 0.06875 -3.02047 D42 -0.35681 0.00269 0.00000 0.02503 0.02480 -0.33201 Item Value Threshold Converged? Maximum Force 0.013036 0.000450 NO RMS Force 0.004625 0.000300 NO Maximum Displacement 0.209287 0.001800 NO RMS Displacement 0.059370 0.001200 NO Predicted change in Energy=-1.535203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.434778 0.359285 -0.853837 2 6 0 -4.054840 0.262749 0.475792 3 6 0 -4.875577 0.673831 1.514535 4 6 0 -4.137915 2.490375 -1.081617 5 6 0 -4.958653 2.901457 -0.042874 6 6 0 -4.578714 2.804921 1.286755 7 1 0 -3.768529 -0.033548 -1.598945 8 1 0 -3.014442 0.097648 0.691357 9 1 0 -5.999051 3.066558 -0.258439 10 1 0 -3.545951 2.751232 1.565495 11 1 0 -5.244963 3.197754 2.031863 12 1 0 -5.467542 0.412973 -1.132577 13 1 0 -4.535227 0.513553 2.520450 14 1 0 -5.936425 0.747560 1.386692 15 1 0 -3.077067 2.416646 -0.953774 16 1 0 -4.478266 2.650653 -2.087532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386213 0.000000 3 C 2.429492 1.386213 0.000000 4 C 2.163691 2.719328 3.253304 0.000000 5 C 2.719328 2.837018 2.719328 1.386213 0.000000 6 C 3.253304 2.719328 2.163691 2.429492 1.386213 7 H 1.073961 2.115254 3.379304 2.602742 3.528740 8 H 2.115049 1.075246 2.115049 3.182888 3.490043 9 H 3.182888 3.490043 3.182888 2.115049 1.075246 10 H 3.516332 2.763869 2.467003 2.725008 2.145960 11 H 4.128023 3.528740 2.602742 3.379304 2.115254 12 H 1.071064 2.145960 2.725008 2.467003 2.763869 13 H 3.379304 2.115254 1.073961 4.128023 3.528740 14 H 2.725008 2.145960 1.071064 3.516332 2.763869 15 H 2.467003 2.763869 3.516332 1.071064 2.145960 16 H 2.602742 3.528740 4.128023 1.073961 2.115254 6 7 8 9 10 6 C 0.000000 7 H 4.128023 0.000000 8 H 3.182888 2.414818 0.000000 9 H 2.115049 4.047572 4.315603 0.000000 10 H 1.071064 4.221164 2.843964 3.073087 0.000000 11 H 1.073961 5.079758 4.047572 2.414818 1.817560 12 H 3.516332 1.817560 3.073087 2.843964 4.054572 13 H 2.602742 4.225702 2.414818 4.047572 2.626370 14 H 2.467003 3.771462 3.073087 2.843964 3.124266 15 H 2.725008 2.626370 2.843964 3.073087 2.584282 16 H 3.379304 2.819110 4.047572 2.414818 3.771462 11 12 13 14 15 11 H 0.000000 12 H 4.221164 0.000000 13 H 2.819110 3.771462 0.000000 14 H 2.626370 2.584282 1.817560 0.000000 15 H 3.771462 3.124266 4.221164 4.054572 0.000000 16 H 4.225702 2.626370 5.079758 4.221164 1.817560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.081846 1.214746 2 6 0 0.642274 1.264774 0.000000 3 6 0 0.000000 1.081846 -1.214746 4 6 0 0.000000 -1.081846 1.214746 5 6 0 -0.642274 -1.264774 0.000000 6 6 0 0.000000 -1.081846 -1.214746 7 1 0 0.547432 1.298908 2.112851 8 1 0 1.716677 1.307336 0.000000 9 1 0 -1.716677 -1.307336 0.000000 10 1 0 1.066607 -1.141319 -1.292141 11 1 0 -0.547432 -1.298908 -2.112851 12 1 0 -1.066607 1.141319 1.292141 13 1 0 0.547432 1.298908 -2.112851 14 1 0 -1.066607 1.141319 -1.292141 15 1 0 1.066607 -1.141319 1.292141 16 1 0 -0.547432 -1.298908 2.112851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5111135 3.8372679 2.3975988 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1980034751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.24D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 -0.004542 Ang= -0.52 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.612565579 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009372004 0.011506148 0.006111303 2 6 -0.012591080 -0.008939304 -0.001156201 3 6 0.011457378 0.010018065 -0.005093212 4 6 -0.011457378 -0.010018065 0.005093212 5 6 0.012591080 0.008939304 0.001156201 6 6 -0.009372004 -0.011506148 -0.006111303 7 1 -0.000758147 0.003263423 -0.003360572 8 1 -0.000602184 -0.004309197 0.000460231 9 1 0.000602184 0.004309197 -0.000460231 10 1 0.001061937 0.004674706 -0.001523021 11 1 0.000758147 -0.003263423 0.003360572 12 1 -0.001061937 -0.004674706 0.001523021 13 1 -0.001743696 0.003966692 0.001934692 14 1 -0.000672884 -0.004952327 -0.000567328 15 1 0.000672884 0.004952327 0.000567328 16 1 0.001743696 -0.003966692 -0.001934692 ------------------------------------------------------------------- Cartesian Forces: Max 0.012591080 RMS 0.006019799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005633229 RMS 0.002049118 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 DSYEVD-2 returned Info= 177 IAlg= 4 N= 88 NDim= 88 NE2= 3032534 trying DSYEV. Eigenvalues --- 0.00509 0.00876 0.01270 0.01418 0.01955 Eigenvalues --- 0.01999 0.02068 0.02081 0.02169 0.02541 Eigenvalues --- 0.02802 0.03320 0.03366 0.03595 0.06290 Eigenvalues --- 0.06546 0.09062 0.09406 0.09607 0.11592 Eigenvalues --- 0.12366 0.12597 0.13468 0.14190 0.15423 Eigenvalues --- 0.15433 0.17723 0.23372 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37410 0.39325 0.41724 Eigenvalues --- 0.43923 0.439231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D11 D30 D15 1 0.25973 0.25973 0.22908 0.22908 0.22908 D26 D9 D25 D10 D24 1 0.22908 0.22806 0.22806 0.22806 0.22806 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9790 Tangent TS vect // Eig F Eigenval 1 R1 0.03758 -0.00463 0.00000 0.01418 2 R2 -0.65413 0.63712 0.00000 0.00876 3 R3 0.00000 0.00000 -0.01536 0.01270 4 R4 0.00000 0.00000 0.00000 0.00509 5 R5 -0.03758 0.00463 0.00033 0.01955 6 R6 0.00000 0.00000 0.00000 0.01999 7 R7 0.65413 -0.63712 0.00000 0.02068 8 R8 0.00000 0.00000 0.00000 0.02081 9 R9 0.00000 0.00000 0.00000 0.02169 10 R10 -0.03758 0.00463 0.00663 0.02541 11 R11 0.00000 0.00000 0.00000 0.02802 12 R12 0.00000 0.00000 0.00000 0.03320 13 R13 0.03758 -0.00463 0.00000 0.03366 14 R14 0.00000 0.00000 -0.00423 0.03595 15 R15 0.00000 0.00000 0.00000 0.06290 16 R16 0.00000 0.00000 -0.00293 0.06546 17 A1 0.07339 -0.07571 0.00000 0.09062 18 A2 -0.00131 -0.01845 0.00000 0.09406 19 A3 -0.00812 0.00333 0.00017 0.09607 20 A4 -0.01483 0.02338 0.00000 0.11592 21 A5 0.00518 0.01416 0.00000 0.12366 22 A6 -0.01556 0.01953 0.00000 0.12597 23 A7 0.00000 0.00000 -0.00417 0.13468 24 A8 0.01100 0.00061 0.00000 0.14190 25 A9 -0.01100 -0.00061 0.00000 0.15423 26 A10 -0.07339 0.07571 0.00000 0.15433 27 A11 0.00131 0.01845 0.00000 0.17723 28 A12 0.00812 -0.00333 0.00600 0.23372 29 A13 0.01483 -0.02338 0.00091 0.37229 30 A14 -0.00518 -0.01416 0.00000 0.37230 31 A15 0.01556 -0.01953 0.00000 0.37230 32 A16 -0.07339 0.07571 0.00000 0.37230 33 A17 -0.00518 -0.01416 0.00000 0.37230 34 A18 0.01483 -0.02338 0.00000 0.37230 35 A19 0.00812 -0.00333 0.00000 0.37230 36 A20 0.00131 0.01845 0.00000 0.37230 37 A21 0.01556 -0.01953 0.00096 0.37240 38 A22 0.00000 0.00000 0.00105 0.37410 39 A23 -0.01100 -0.00061 -0.00263 0.39325 40 A24 0.01100 0.00061 0.00000 0.41724 41 A25 0.07339 -0.07571 0.00000 0.43923 42 A26 0.00518 0.01416 0.00000 0.43923 43 A27 -0.01483 0.02338 0.000001000.00000 44 A28 -0.00812 0.00333 0.000001000.00000 45 A29 -0.00131 -0.01845 0.000001000.00000 46 A30 -0.01556 0.01953 0.000001000.00000 47 D1 0.06888 -0.06351 0.000001000.00000 48 D2 0.07049 -0.06342 0.000001000.00000 49 D3 0.05807 -0.03371 0.000001000.00000 50 D4 0.05968 -0.03362 0.000001000.00000 51 D5 -0.00749 -0.01802 0.000001000.00000 52 D6 -0.00588 -0.01793 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.04096 -0.02079 0.000001000.00000 55 D9 0.08877 -0.12911 0.000001000.00000 56 D10 -0.08877 0.12911 0.000001000.00000 57 D11 -0.04780 0.10832 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.04096 0.02079 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04780 -0.10832 0.000001000.00000 62 D16 0.06888 -0.06351 0.000001000.00000 63 D17 0.05807 -0.03371 0.000001000.00000 64 D18 -0.00749 -0.01802 0.000001000.00000 65 D19 0.07049 -0.06342 0.000001000.00000 66 D20 0.05968 -0.03362 0.000001000.00000 67 D21 -0.00588 -0.01793 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.04096 -0.02079 0.000001000.00000 70 D24 0.08877 -0.12911 0.000001000.00000 71 D25 -0.08877 0.12911 0.000001000.00000 72 D26 -0.04780 0.10832 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.04096 0.02079 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04780 -0.10832 0.000001000.00000 77 D31 -0.06888 0.06351 0.000001000.00000 78 D32 -0.07049 0.06342 0.000001000.00000 79 D33 0.00749 0.01802 0.000001000.00000 80 D34 0.00588 0.01793 0.000001000.00000 81 D35 -0.05807 0.03371 0.000001000.00000 82 D36 -0.05968 0.03362 0.000001000.00000 83 D37 -0.06888 0.06351 0.000001000.00000 84 D38 0.00749 0.01802 0.000001000.00000 85 D39 -0.05807 0.03371 0.000001000.00000 86 D40 -0.07049 0.06342 0.000001000.00000 87 D41 0.00588 0.01793 0.000001000.00000 88 D42 -0.05968 0.03362 0.000001000.00000 RFO step: Lambda0=1.418459515D-02 Lambda=-1.16490097D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05246690 RMS(Int)= 0.00399985 Iteration 2 RMS(Cart)= 0.00520722 RMS(Int)= 0.00115611 Iteration 3 RMS(Cart)= 0.00002466 RMS(Int)= 0.00115591 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115591 ClnCor: largest displacement from symmetrization is 6.95D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61956 -0.00111 0.00000 -0.00261 -0.00231 2.61725 R2 6.14785 -0.00563 0.00000 -0.15232 -0.15260 5.99525 R3 2.02949 0.00067 0.00000 0.00078 0.00078 2.03027 R4 2.02402 0.00039 0.00000 0.00405 0.00405 2.02807 R5 2.61956 -0.00111 0.00000 -0.00261 -0.00231 2.61725 R6 2.03192 0.00017 0.00000 0.00278 0.00278 2.03470 R7 6.14785 -0.00563 0.00000 -0.15220 -0.15260 5.99525 R8 2.02949 0.00067 0.00000 0.00078 0.00078 2.03027 R9 2.02402 0.00039 0.00000 0.00405 0.00405 2.02807 R10 2.61956 -0.00111 0.00000 -0.00261 -0.00231 2.61725 R11 2.02402 0.00039 0.00000 0.00405 0.00405 2.02807 R12 2.02949 0.00067 0.00000 0.00078 0.00078 2.03027 R13 2.61956 -0.00111 0.00000 -0.00261 -0.00231 2.61725 R14 2.03192 0.00017 0.00000 0.00278 0.00278 2.03470 R15 2.02402 0.00039 0.00000 0.00405 0.00405 2.02807 R16 2.02949 0.00067 0.00000 0.00078 0.00078 2.03027 A1 0.96837 0.00016 0.00000 0.04190 0.04298 1.01136 A2 2.06005 0.00203 0.00000 0.02634 0.02531 2.08536 A3 2.11460 -0.00231 0.00000 -0.04934 -0.05218 2.06242 A4 2.43244 0.00066 0.00000 0.00847 0.00670 2.43915 A5 1.66181 -0.00039 0.00000 0.01750 0.01996 1.68177 A6 2.02190 -0.00033 0.00000 -0.01894 -0.02012 2.00178 A7 2.13628 0.00149 0.00000 -0.03685 -0.03726 2.09902 A8 2.05804 -0.00097 0.00000 0.00956 0.00839 2.06642 A9 2.05804 -0.00097 0.00000 0.00956 0.00839 2.06642 A10 0.96837 0.00016 0.00000 0.04189 0.04298 1.01136 A11 2.06005 0.00203 0.00000 0.02634 0.02531 2.08536 A12 2.11460 -0.00231 0.00000 -0.04934 -0.05218 2.06242 A13 2.43244 0.00066 0.00000 0.00847 0.00670 2.43915 A14 1.66181 -0.00039 0.00000 0.01750 0.01996 1.68177 A15 2.02190 -0.00033 0.00000 -0.01893 -0.02012 2.00178 A16 0.96837 0.00016 0.00000 0.04189 0.04298 1.01136 A17 1.66181 -0.00039 0.00000 0.01750 0.01996 1.68177 A18 2.43244 0.00066 0.00000 0.00847 0.00670 2.43915 A19 2.11460 -0.00231 0.00000 -0.04934 -0.05218 2.06242 A20 2.06005 0.00203 0.00000 0.02634 0.02531 2.08536 A21 2.02190 -0.00033 0.00000 -0.01893 -0.02012 2.00178 A22 2.13628 0.00149 0.00000 -0.03685 -0.03726 2.09902 A23 2.05804 -0.00097 0.00000 0.00956 0.00839 2.06642 A24 2.05804 -0.00097 0.00000 0.00956 0.00839 2.06642 A25 0.96837 0.00016 0.00000 0.04190 0.04298 1.01136 A26 1.66181 -0.00039 0.00000 0.01750 0.01996 1.68177 A27 2.43244 0.00066 0.00000 0.00847 0.00670 2.43915 A28 2.11460 -0.00231 0.00000 -0.04934 -0.05218 2.06242 A29 2.06005 0.00203 0.00000 0.02634 0.02531 2.08536 A30 2.02190 -0.00033 0.00000 -0.01894 -0.02012 2.00178 D1 0.88876 -0.00291 0.00000 -0.09693 -0.09824 0.79052 D2 -1.98290 -0.00079 0.00000 -0.02272 -0.02424 -2.00714 D3 -3.07952 -0.00300 0.00000 -0.09454 -0.09391 3.10976 D4 0.33201 -0.00087 0.00000 -0.02033 -0.01991 0.31210 D5 -0.39106 -0.00454 0.00000 -0.20216 -0.20103 -0.59209 D6 3.02047 -0.00241 0.00000 -0.12795 -0.12703 2.89343 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.96699 0.00268 0.00000 0.09126 0.09098 1.05798 D9 -1.49630 0.00313 0.00000 0.08517 0.08520 -1.41110 D10 1.49630 -0.00313 0.00000 -0.08517 -0.08520 1.41110 D11 -0.67831 -0.00045 0.00000 0.00609 0.00578 -0.67252 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.96699 -0.00268 0.00000 -0.09126 -0.09098 -1.05798 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.67831 0.00045 0.00000 -0.00609 -0.00578 0.67252 D16 -0.88876 0.00291 0.00000 0.09694 0.09824 -0.79052 D17 3.07952 0.00300 0.00000 0.09455 0.09391 -3.10976 D18 0.39106 0.00454 0.00000 0.20216 0.20103 0.59209 D19 1.98290 0.00079 0.00000 0.02274 0.02424 2.00714 D20 -0.33201 0.00087 0.00000 0.02034 0.01991 -0.31210 D21 -3.02047 0.00241 0.00000 0.12796 0.12703 -2.89343 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.96699 -0.00268 0.00000 -0.09125 -0.09098 -1.05798 D24 1.49630 -0.00313 0.00000 -0.08514 -0.08520 1.41110 D25 -1.49630 0.00313 0.00000 0.08514 0.08520 -1.41110 D26 0.67831 0.00045 0.00000 -0.00611 -0.00578 0.67252 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.96699 0.00268 0.00000 0.09125 0.09098 1.05798 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.67831 -0.00045 0.00000 0.00611 0.00578 -0.67252 D31 0.88876 -0.00291 0.00000 -0.09694 -0.09824 0.79052 D32 -1.98290 -0.00079 0.00000 -0.02274 -0.02424 -2.00714 D33 -0.39106 -0.00454 0.00000 -0.20216 -0.20103 -0.59209 D34 3.02047 -0.00241 0.00000 -0.12796 -0.12703 2.89343 D35 -3.07952 -0.00300 0.00000 -0.09455 -0.09391 3.10976 D36 0.33201 -0.00087 0.00000 -0.02034 -0.01991 0.31210 D37 -0.88876 0.00291 0.00000 0.09693 0.09824 -0.79052 D38 0.39106 0.00454 0.00000 0.20216 0.20103 0.59209 D39 3.07952 0.00300 0.00000 0.09454 0.09391 -3.10976 D40 1.98290 0.00079 0.00000 0.02272 0.02424 2.00714 D41 -3.02047 0.00241 0.00000 0.12795 0.12703 -2.89343 D42 -0.33201 0.00087 0.00000 0.02033 0.01991 -0.31210 Item Value Threshold Converged? Maximum Force 0.005633 0.000450 NO RMS Force 0.002049 0.000300 NO Maximum Displacement 0.162080 0.001800 NO RMS Displacement 0.052174 0.001200 NO Predicted change in Energy=-8.288102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.421775 0.404939 -0.843417 2 6 0 -4.053822 0.230145 0.480312 3 6 0 -4.857599 0.715935 1.498226 4 6 0 -4.155894 2.448271 -1.065308 5 6 0 -4.959671 2.934060 -0.047394 6 6 0 -4.591718 2.759267 1.276335 7 1 0 -3.774479 0.049055 -1.623563 8 1 0 -3.022131 0.015035 0.700898 9 1 0 -5.991362 3.149171 -0.267980 10 1 0 -3.546264 2.777164 1.518158 11 1 0 -5.239014 3.115150 2.056481 12 1 0 -5.467229 0.387042 -1.085240 13 1 0 -4.545613 0.599322 2.519665 14 1 0 -5.920606 0.710564 1.350715 15 1 0 -3.092886 2.453642 -0.917797 16 1 0 -4.467880 2.564884 -2.086748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384991 0.000000 3 C 2.402072 1.384991 0.000000 4 C 2.072470 2.705446 3.172552 0.000000 5 C 2.705446 2.900033 2.705446 1.384991 0.000000 6 C 3.172552 2.705446 2.072470 2.402072 1.384991 7 H 1.074371 2.130050 3.370971 2.492661 3.494602 8 H 2.120362 1.076716 2.120362 3.213337 3.582556 9 H 3.213337 3.582556 3.213337 2.120362 1.076716 10 H 3.459914 2.796792 2.443084 2.674718 2.115015 11 H 4.052472 3.494602 2.492661 3.370971 2.130050 12 H 1.073207 2.115015 2.674718 2.443084 2.796792 13 H 3.370971 2.130050 1.074371 4.052472 3.494602 14 H 2.674718 2.115015 1.073207 3.459914 2.796792 15 H 2.443084 2.796792 3.459914 1.073207 2.115015 16 H 2.492661 3.494602 4.052472 1.074371 2.130050 6 7 8 9 10 6 C 0.000000 7 H 4.052472 0.000000 8 H 3.213337 2.443420 0.000000 9 H 2.120362 4.045107 4.424688 0.000000 10 H 1.073207 4.167141 2.927795 3.050767 0.000000 11 H 1.074371 5.008844 4.045107 2.443420 1.808156 12 H 3.459914 1.808156 3.050767 2.927795 4.022495 13 H 2.492661 4.250151 2.443420 4.045107 2.597058 14 H 2.443084 3.726900 3.050767 2.927795 3.152202 15 H 2.674718 2.597058 2.927795 3.050767 2.498818 16 H 3.370971 2.650422 4.045107 2.443420 3.726900 11 12 13 14 15 11 H 0.000000 12 H 4.167141 0.000000 13 H 2.650422 3.726900 0.000000 14 H 2.597058 2.498818 1.808156 0.000000 15 H 3.726900 3.152202 4.167141 4.022495 0.000000 16 H 4.250151 2.597058 5.008844 4.167141 1.808156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.036235 1.201036 2 6 0 0.636002 1.303092 0.000000 3 6 0 0.000000 1.036235 -1.201036 4 6 0 0.000000 -1.036235 1.201036 5 6 0 -0.636002 -1.303092 0.000000 6 6 0 0.000000 -1.036235 -1.201036 7 1 0 0.516192 1.220545 2.125075 8 1 0 1.707747 1.406438 0.000000 9 1 0 -1.707747 -1.406438 0.000000 10 1 0 1.064701 -1.162113 -1.249409 11 1 0 -0.516192 -1.220545 -2.125075 12 1 0 -1.064701 1.162113 1.249409 13 1 0 0.516192 1.220545 -2.125075 14 1 0 -1.064701 1.162113 -1.249409 15 1 0 1.064701 -1.162113 1.249409 16 1 0 -0.516192 -1.220545 2.125075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6126009 3.9188183 2.4429523 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9031168864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.33D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004127 Ang= -0.47 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.618651522 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001463645 0.002933339 -0.000360983 2 6 0.003027411 0.000854610 0.000449957 3 6 0.001377397 0.002994884 0.000102422 4 6 -0.001377397 -0.002994884 -0.000102422 5 6 -0.003027411 -0.000854610 -0.000449957 6 6 -0.001463645 -0.002933339 0.000360983 7 1 -0.000019843 -0.000287390 -0.000802720 8 1 -0.000638973 -0.000199980 -0.000092365 9 1 0.000638973 0.000199980 0.000092365 10 1 0.000229129 -0.001286056 0.002048645 11 1 0.000019843 0.000287390 0.000802720 12 1 -0.000229129 0.001286056 -0.002048645 13 1 -0.000315996 -0.000076061 0.000788484 14 1 -0.000878320 0.001749307 0.001439398 15 1 0.000878320 -0.001749307 -0.001439398 16 1 0.000315996 0.000076061 -0.000788484 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027411 RMS 0.001377957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003960091 RMS 0.001794747 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 --- 0.00514 0.00845 0.01432 0.01600 0.02037 Eigenvalues --- 0.02038 0.02175 0.02188 0.02341 0.02653 Eigenvalues --- 0.02985 0.03674 0.03724 0.04301 0.06201 Eigenvalues --- 0.06636 0.08383 0.08831 0.09155 0.11112 Eigenvalues --- 0.11927 0.12569 0.13144 0.15047 0.15054 Eigenvalues --- 0.15224 0.18042 0.23538 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37246 0.37412 0.39997 0.41824 Eigenvalues --- 0.43923 0.439231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D30 D11 D26 1 0.26298 0.26298 0.23043 0.23043 0.23043 D15 D24 D10 D25 D9 1 0.23043 0.22823 0.22823 0.22823 0.22823 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9763 Tangent TS vect // Eig F Eigenval 1 R1 0.03453 -0.00555 0.00000 0.01432 2 R2 -0.65529 0.63678 0.00000 0.00845 3 R3 0.00000 0.00000 0.00000 0.00514 4 R4 0.00000 0.00000 -0.00499 0.01600 5 R5 -0.03453 0.00555 0.00000 0.02037 6 R6 0.00000 0.00000 -0.00033 0.02038 7 R7 0.65529 -0.63678 0.00000 0.02175 8 R8 0.00000 0.00000 0.00000 0.02188 9 R9 0.00000 0.00000 0.00000 0.02341 10 R10 -0.03453 0.00555 -0.00230 0.02653 11 R11 0.00000 0.00000 0.00000 0.02985 12 R12 0.00000 0.00000 0.00000 0.03674 13 R13 0.03453 -0.00555 0.00000 0.03724 14 R14 0.00000 0.00000 -0.00576 0.04301 15 R15 0.00000 0.00000 0.00000 0.06201 16 R16 0.00000 0.00000 -0.00537 0.06636 17 A1 0.07393 -0.07617 0.00000 0.08383 18 A2 0.00034 -0.01830 0.00000 0.08831 19 A3 -0.01466 0.00161 0.00082 0.09155 20 A4 -0.01594 0.02279 0.00000 0.11112 21 A5 0.00830 0.01511 0.00000 0.11927 22 A6 -0.01734 0.01992 0.00000 0.12569 23 A7 0.00000 0.00000 0.00025 0.13144 24 A8 0.01480 0.00087 0.00000 0.15047 25 A9 -0.01480 -0.00087 0.00000 0.15054 26 A10 -0.07393 0.07617 0.00000 0.15224 27 A11 -0.00034 0.01830 0.00000 0.18042 28 A12 0.01466 -0.00161 0.01110 0.23538 29 A13 0.01594 -0.02279 0.00008 0.37229 30 A14 -0.00830 -0.01511 0.00000 0.37230 31 A15 0.01734 -0.01992 0.00000 0.37230 32 A16 -0.07393 0.07617 0.00000 0.37230 33 A17 -0.00830 -0.01511 0.00000 0.37230 34 A18 0.01594 -0.02279 0.00000 0.37230 35 A19 0.01466 -0.00161 0.00000 0.37230 36 A20 -0.00034 0.01830 0.00000 0.37230 37 A21 0.01734 -0.01992 0.00150 0.37246 38 A22 0.00000 0.00000 0.00112 0.37412 39 A23 -0.01480 -0.00087 0.00798 0.39997 40 A24 0.01480 0.00087 0.00000 0.41824 41 A25 0.07393 -0.07617 0.00000 0.43923 42 A26 0.00830 0.01511 0.00000 0.43923 43 A27 -0.01594 0.02279 0.000001000.00000 44 A28 -0.01466 0.00161 0.000001000.00000 45 A29 0.00034 -0.01830 0.000001000.00000 46 A30 -0.01734 0.01992 0.000001000.00000 47 D1 0.06366 -0.05912 0.000001000.00000 48 D2 0.06652 -0.05895 0.000001000.00000 49 D3 0.05854 -0.04034 0.000001000.00000 50 D4 0.06141 -0.04017 0.000001000.00000 51 D5 -0.00754 -0.02779 0.000001000.00000 52 D6 -0.00467 -0.02762 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03966 -0.00914 0.000001000.00000 55 D9 0.08863 -0.12304 0.000001000.00000 56 D10 -0.08863 0.12304 0.000001000.00000 57 D11 -0.04897 0.11390 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03966 0.00914 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04897 -0.11390 0.000001000.00000 62 D16 0.06366 -0.05912 0.000001000.00000 63 D17 0.05854 -0.04034 0.000001000.00000 64 D18 -0.00754 -0.02779 0.000001000.00000 65 D19 0.06652 -0.05895 0.000001000.00000 66 D20 0.06141 -0.04017 0.000001000.00000 67 D21 -0.00467 -0.02762 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03966 -0.00914 0.000001000.00000 70 D24 0.08863 -0.12304 0.000001000.00000 71 D25 -0.08863 0.12304 0.000001000.00000 72 D26 -0.04897 0.11390 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03966 0.00914 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04897 -0.11390 0.000001000.00000 77 D31 -0.06366 0.05912 0.000001000.00000 78 D32 -0.06652 0.05895 0.000001000.00000 79 D33 0.00754 0.02779 0.000001000.00000 80 D34 0.00467 0.02762 0.000001000.00000 81 D35 -0.05854 0.04034 0.000001000.00000 82 D36 -0.06141 0.04017 0.000001000.00000 83 D37 -0.06366 0.05912 0.000001000.00000 84 D38 0.00754 0.02779 0.000001000.00000 85 D39 -0.05854 0.04034 0.000001000.00000 86 D40 -0.06652 0.05895 0.000001000.00000 87 D41 0.00467 0.02762 0.000001000.00000 88 D42 -0.06141 0.04017 0.000001000.00000 RFO step: Lambda0=1.432007695D-02 Lambda=-3.29352033D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05990480 RMS(Int)= 0.00103744 Iteration 2 RMS(Cart)= 0.00097850 RMS(Int)= 0.00041473 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00041473 ClnCor: largest displacement from symmetrization is 1.02D-05 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61725 0.00383 0.00000 0.01274 0.01195 2.62921 R2 5.99525 -0.00396 0.00000 -0.15930 -0.15859 5.83667 R3 2.03027 0.00067 0.00000 0.00189 0.00189 2.03216 R4 2.02807 0.00066 0.00000 0.00347 0.00347 2.03154 R5 2.61725 0.00383 0.00000 0.01274 0.01195 2.62921 R6 2.03470 -0.00059 0.00000 -0.00097 -0.00097 2.03373 R7 5.99525 -0.00396 0.00000 -0.15932 -0.15859 5.83667 R8 2.03027 0.00067 0.00000 0.00189 0.00189 2.03216 R9 2.02807 0.00066 0.00000 0.00347 0.00347 2.03154 R10 2.61725 0.00383 0.00000 0.01274 0.01195 2.62921 R11 2.02807 0.00066 0.00000 0.00347 0.00347 2.03154 R12 2.03027 0.00067 0.00000 0.00189 0.00189 2.03216 R13 2.61725 0.00383 0.00000 0.01274 0.01195 2.62921 R14 2.03470 -0.00059 0.00000 -0.00097 -0.00097 2.03373 R15 2.02807 0.00066 0.00000 0.00347 0.00347 2.03154 R16 2.03027 0.00067 0.00000 0.00189 0.00189 2.03216 A1 1.01136 -0.00331 0.00000 -0.00445 -0.00501 1.00635 A2 2.08536 0.00161 0.00000 -0.00612 -0.00549 2.07987 A3 2.06242 0.00112 0.00000 0.01968 0.01955 2.08197 A4 2.43915 0.00169 0.00000 0.02290 0.02312 2.46227 A5 1.68177 0.00020 0.00000 -0.00560 -0.00539 1.67638 A6 2.00178 -0.00149 0.00000 -0.01324 -0.01345 1.98832 A7 2.09902 0.00286 0.00000 -0.00335 -0.00493 2.09410 A8 2.06642 -0.00157 0.00000 -0.00396 -0.00357 2.06285 A9 2.06642 -0.00157 0.00000 -0.00396 -0.00357 2.06285 A10 1.01136 -0.00331 0.00000 -0.00445 -0.00501 1.00635 A11 2.08536 0.00161 0.00000 -0.00612 -0.00549 2.07987 A12 2.06242 0.00112 0.00000 0.01968 0.01955 2.08197 A13 2.43915 0.00169 0.00000 0.02290 0.02312 2.46227 A14 1.68177 0.00020 0.00000 -0.00560 -0.00539 1.67638 A15 2.00178 -0.00149 0.00000 -0.01324 -0.01345 1.98832 A16 1.01136 -0.00331 0.00000 -0.00445 -0.00501 1.00635 A17 1.68177 0.00020 0.00000 -0.00560 -0.00539 1.67638 A18 2.43915 0.00169 0.00000 0.02290 0.02312 2.46227 A19 2.06242 0.00112 0.00000 0.01968 0.01955 2.08197 A20 2.08536 0.00161 0.00000 -0.00612 -0.00549 2.07987 A21 2.00178 -0.00149 0.00000 -0.01324 -0.01345 1.98832 A22 2.09902 0.00286 0.00000 -0.00335 -0.00493 2.09410 A23 2.06642 -0.00157 0.00000 -0.00396 -0.00357 2.06285 A24 2.06642 -0.00157 0.00000 -0.00396 -0.00357 2.06285 A25 1.01136 -0.00331 0.00000 -0.00445 -0.00501 1.00635 A26 1.68177 0.00020 0.00000 -0.00560 -0.00539 1.67638 A27 2.43915 0.00169 0.00000 0.02290 0.02312 2.46227 A28 2.06242 0.00112 0.00000 0.01968 0.01955 2.08197 A29 2.08536 0.00161 0.00000 -0.00612 -0.00549 2.07987 A30 2.00178 -0.00149 0.00000 -0.01324 -0.01345 1.98832 D1 0.79052 -0.00258 0.00000 -0.06737 -0.06780 0.72272 D2 -2.00714 -0.00139 0.00000 -0.03010 -0.03024 -2.03738 D3 3.10976 -0.00172 0.00000 -0.03883 -0.03923 3.07054 D4 0.31210 -0.00052 0.00000 -0.00156 -0.00167 0.31043 D5 -0.59209 0.00017 0.00000 -0.04227 -0.04224 -0.63433 D6 2.89343 0.00137 0.00000 -0.00500 -0.00468 2.88875 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05798 -0.00196 0.00000 -0.02832 -0.02837 1.02960 D9 -1.41110 -0.00179 0.00000 -0.02489 -0.02521 -1.43630 D10 1.41110 0.00179 0.00000 0.02489 0.02521 1.43630 D11 -0.67252 -0.00017 0.00000 -0.00342 -0.00317 -0.67569 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05798 0.00196 0.00000 0.02832 0.02837 -1.02960 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.67252 0.00017 0.00000 0.00342 0.00317 0.67569 D16 -0.79052 0.00258 0.00000 0.06737 0.06780 -0.72272 D17 -3.10976 0.00172 0.00000 0.03883 0.03923 -3.07054 D18 0.59209 -0.00017 0.00000 0.04227 0.04224 0.63433 D19 2.00714 0.00139 0.00000 0.03010 0.03024 2.03738 D20 -0.31210 0.00052 0.00000 0.00156 0.00167 -0.31043 D21 -2.89343 -0.00137 0.00000 0.00500 0.00468 -2.88875 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05798 0.00196 0.00000 0.02832 0.02837 -1.02960 D24 1.41110 0.00179 0.00000 0.02489 0.02521 1.43630 D25 -1.41110 -0.00179 0.00000 -0.02489 -0.02521 -1.43630 D26 0.67252 0.00017 0.00000 0.00343 0.00317 0.67569 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05798 -0.00196 0.00000 -0.02832 -0.02837 1.02960 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.67252 -0.00017 0.00000 -0.00343 -0.00317 -0.67569 D31 0.79052 -0.00258 0.00000 -0.06737 -0.06780 0.72272 D32 -2.00714 -0.00139 0.00000 -0.03010 -0.03024 -2.03738 D33 -0.59209 0.00017 0.00000 -0.04227 -0.04224 -0.63433 D34 2.89343 0.00137 0.00000 -0.00500 -0.00468 2.88875 D35 3.10976 -0.00172 0.00000 -0.03883 -0.03923 3.07054 D36 0.31210 -0.00052 0.00000 -0.00156 -0.00167 0.31043 D37 -0.79052 0.00258 0.00000 0.06737 0.06780 -0.72272 D38 0.59209 -0.00017 0.00000 0.04227 0.04224 0.63433 D39 -3.10976 0.00172 0.00000 0.03883 0.03923 -3.07054 D40 2.00714 0.00139 0.00000 0.03010 0.03024 2.03738 D41 -2.89343 -0.00137 0.00000 0.00500 0.00468 -2.88875 D42 -0.31210 0.00052 0.00000 0.00156 0.00167 -0.31043 Item Value Threshold Converged? Maximum Force 0.003960 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.188626 0.001800 NO RMS Displacement 0.060191 0.001200 NO Predicted change in Energy=-1.829595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.399758 0.472350 -0.852145 2 6 0 -4.047449 0.261928 0.477277 3 6 0 -4.836952 0.784324 1.496859 4 6 0 -4.176541 2.379882 -1.063941 5 6 0 -4.966044 2.902278 -0.044359 6 6 0 -4.613735 2.691856 1.285062 7 1 0 -3.745874 0.119884 -1.629721 8 1 0 -3.021904 0.023317 0.699840 9 1 0 -5.991589 3.140888 -0.266922 10 1 0 -3.574205 2.685920 1.559036 11 1 0 -5.267619 3.044322 2.062638 12 1 0 -5.439288 0.478286 -1.126118 13 1 0 -4.517741 0.670674 2.517451 14 1 0 -5.904679 0.810380 1.374383 15 1 0 -3.108814 2.353826 -0.941465 16 1 0 -4.495751 2.493532 -2.084534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391316 0.000000 3 C 2.409623 1.391316 0.000000 4 C 1.932191 2.622546 3.088631 0.000000 5 C 2.622546 2.843830 2.622546 1.391316 0.000000 6 C 3.088631 2.622546 1.932191 2.409623 1.391316 7 H 1.075370 2.133204 3.377489 2.369213 3.426938 8 H 2.123386 1.076202 2.123386 3.161883 3.552735 9 H 3.161883 3.552735 3.161883 2.123386 1.076202 10 H 3.375681 2.696276 2.283520 2.708593 2.134222 11 H 3.982986 3.426938 2.369213 3.377489 2.133204 12 H 1.075044 2.134222 2.708593 2.283520 2.696276 13 H 3.377489 2.133204 1.075370 3.982986 3.426938 14 H 2.708593 2.134222 1.075044 3.375681 2.696276 15 H 2.283520 2.696276 3.375681 1.075044 2.134222 16 H 2.369213 3.426938 3.982986 1.075370 2.133204 6 7 8 9 10 6 C 0.000000 7 H 3.982986 0.000000 8 H 3.161883 2.441375 0.000000 9 H 2.123386 4.003364 4.412811 0.000000 10 H 1.075044 4.096606 2.851790 3.063473 0.000000 11 H 1.075370 4.949905 4.003364 2.441375 1.802698 12 H 3.375681 1.802698 3.063473 2.851790 3.944900 13 H 2.369213 4.254196 2.441375 4.003364 2.422816 14 H 2.283520 3.763225 3.063473 2.851790 2.997142 15 H 2.708593 2.422816 2.851790 3.063473 2.565030 16 H 3.377489 2.530489 4.003364 2.441375 3.763225 11 12 13 14 15 11 H 0.000000 12 H 4.096606 0.000000 13 H 2.530489 3.763225 0.000000 14 H 2.422816 2.565030 1.802698 0.000000 15 H 3.763225 2.997142 4.096606 3.944900 0.000000 16 H 4.254196 2.422816 4.949905 4.096606 1.802698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257795 0.931065 1.204811 2 6 0 0.257795 1.398350 0.000000 3 6 0 -0.257795 0.931065 -1.204811 4 6 0 0.257795 -0.931065 1.204811 5 6 0 -0.257795 -1.398350 0.000000 6 6 0 0.257795 -0.931065 -1.204811 7 1 0 0.193738 1.250324 2.127098 8 1 0 1.248219 1.819389 0.000000 9 1 0 -1.248219 -1.819389 0.000000 10 1 0 1.310426 -0.726979 -1.282515 11 1 0 -0.193738 -1.250324 -2.127098 12 1 0 -1.310426 0.726979 1.282515 13 1 0 0.193738 1.250324 -2.127098 14 1 0 -1.310426 0.726979 -1.282515 15 1 0 1.310426 -0.726979 1.282515 16 1 0 -0.193738 -1.250324 2.127098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6140523 4.2596314 2.5497723 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.3343954356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.13D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990457 0.000000 0.000000 -0.137824 Ang= -15.84 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.616214968 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0012 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 -0.005129926 -0.003174331 -0.000638389 2 6 -0.000692634 -0.003938910 0.000394218 3 6 -0.005167139 -0.003147777 -0.000438445 4 6 0.005167139 0.003147777 0.000438445 5 6 0.000692634 0.003938910 -0.000394218 6 6 0.005129926 0.003174331 0.000638389 7 1 -0.000456339 -0.002740323 0.000066392 8 1 -0.000363326 -0.000248072 -0.000034675 9 1 0.000363326 0.000248072 0.000034675 10 1 -0.000408965 0.006533175 -0.000925285 11 1 0.000456339 0.002740323 -0.000066392 12 1 0.000408965 -0.006533175 0.000925285 13 1 -0.000531552 -0.002686652 0.000470505 14 1 0.000402417 -0.006528503 0.000960464 15 1 -0.000402417 0.006528503 -0.000960464 16 1 0.000531552 0.002686652 -0.000470505 ------------------------------------------------------------------- Cartesian Forces: Max 0.006533175 RMS 0.002834318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015707522 RMS 0.004528369 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 --- 0.00528 0.00663 0.00781 0.01379 0.02048 Eigenvalues --- 0.02059 0.02091 0.02111 0.02267 0.02780 Eigenvalues --- 0.02920 0.03584 0.03594 0.05928 0.06317 Eigenvalues --- 0.08357 0.08484 0.08861 0.10095 0.11114 Eigenvalues --- 0.11981 0.12636 0.13986 0.14850 0.14878 Eigenvalues --- 0.15898 0.18227 0.30481 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37245 0.37415 0.41773 0.42489 Eigenvalues --- 0.43923 0.439231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D26 D15 D30 1 0.26711 0.26711 0.23086 0.23086 0.23086 D11 D9 D25 D24 D10 1 0.23086 0.22819 0.22819 0.22819 0.22819 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9750 Tangent TS vect // Eig F Eigenval 1 R1 0.03415 -0.00568 0.00000 0.01379 2 R2 -0.65797 0.63808 0.00031 0.00663 3 R3 0.00000 0.00000 0.00000 0.00781 4 R4 0.00000 0.00000 0.00000 0.00528 5 R5 -0.03415 0.00568 0.00000 0.02048 6 R6 0.00000 0.00000 -0.00044 0.02059 7 R7 0.65797 -0.63808 0.00000 0.02091 8 R8 0.00000 0.00000 0.00000 0.02111 9 R9 0.00000 0.00000 0.00000 0.02267 10 R10 -0.03415 0.00568 0.00134 0.02780 11 R11 0.00000 0.00000 0.00000 0.02920 12 R12 0.00000 0.00000 0.00000 0.03584 13 R13 0.03415 -0.00568 0.00000 0.03594 14 R14 0.00000 0.00000 0.00380 0.05928 15 R15 0.00000 0.00000 0.00000 0.06317 16 R16 0.00000 0.00000 0.00000 0.08357 17 A1 0.07110 -0.07347 0.00630 0.08484 18 A2 -0.00005 -0.01882 0.00000 0.08861 19 A3 -0.01392 0.00141 0.01046 0.10095 20 A4 -0.01223 0.02266 0.00000 0.11114 21 A5 0.00558 0.01528 0.00000 0.11981 22 A6 -0.01725 0.01969 0.00000 0.12636 23 A7 0.00000 0.00000 0.01018 0.13986 24 A8 0.01763 0.00094 0.00000 0.14850 25 A9 -0.01763 -0.00094 0.00000 0.14878 26 A10 -0.07110 0.07347 0.00000 0.15898 27 A11 0.00005 0.01882 0.00000 0.18227 28 A12 0.01392 -0.00141 -0.02997 0.30481 29 A13 0.01223 -0.02266 0.00053 0.37230 30 A14 -0.00558 -0.01528 0.00000 0.37230 31 A15 0.01725 -0.01969 0.00000 0.37230 32 A16 -0.07110 0.07347 0.00000 0.37230 33 A17 -0.00558 -0.01528 0.00000 0.37230 34 A18 0.01223 -0.02266 0.00000 0.37230 35 A19 0.01392 -0.00141 0.00000 0.37230 36 A20 0.00005 0.01882 0.00000 0.37230 37 A21 0.01725 -0.01969 -0.00020 0.37245 38 A22 0.00000 0.00000 0.00114 0.37415 39 A23 -0.01763 -0.00094 0.00000 0.41773 40 A24 0.01763 0.00094 -0.02521 0.42489 41 A25 0.07110 -0.07347 0.00000 0.43923 42 A26 0.00558 0.01528 0.00000 0.43923 43 A27 -0.01223 0.02266 0.000001000.00000 44 A28 -0.01392 0.00141 0.000001000.00000 45 A29 -0.00005 -0.01882 0.000001000.00000 46 A30 -0.01725 0.01969 0.000001000.00000 47 D1 0.05972 -0.05539 0.000001000.00000 48 D2 0.06351 -0.05519 0.000001000.00000 49 D3 0.05652 -0.03371 0.000001000.00000 50 D4 0.06031 -0.03351 0.000001000.00000 51 D5 -0.00928 -0.02314 0.000001000.00000 52 D6 -0.00549 -0.02294 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03889 -0.01026 0.000001000.00000 55 D9 0.08843 -0.12743 0.000001000.00000 56 D10 -0.08843 0.12743 0.000001000.00000 57 D11 -0.04953 0.11717 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03889 0.01026 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04953 -0.11717 0.000001000.00000 62 D16 0.05972 -0.05539 0.000001000.00000 63 D17 0.05652 -0.03371 0.000001000.00000 64 D18 -0.00928 -0.02314 0.000001000.00000 65 D19 0.06351 -0.05519 0.000001000.00000 66 D20 0.06031 -0.03351 0.000001000.00000 67 D21 -0.00549 -0.02294 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03889 -0.01026 0.000001000.00000 70 D24 0.08843 -0.12743 0.000001000.00000 71 D25 -0.08843 0.12743 0.000001000.00000 72 D26 -0.04953 0.11717 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03889 0.01026 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04953 -0.11717 0.000001000.00000 77 D31 -0.05972 0.05539 0.000001000.00000 78 D32 -0.06351 0.05519 0.000001000.00000 79 D33 0.00928 0.02314 0.000001000.00000 80 D34 0.00549 0.02294 0.000001000.00000 81 D35 -0.05652 0.03371 0.000001000.00000 82 D36 -0.06031 0.03351 0.000001000.00000 83 D37 -0.05972 0.05539 0.000001000.00000 84 D38 0.00928 0.02314 0.000001000.00000 85 D39 -0.05652 0.03371 0.000001000.00000 86 D40 -0.06351 0.05519 0.000001000.00000 87 D41 0.00549 0.02294 0.000001000.00000 88 D42 -0.06031 0.03351 0.000001000.00000 RFO step: Lambda0=1.378717948D-02 Lambda=-6.79771245D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04412004 RMS(Int)= 0.00037061 Iteration 2 RMS(Cart)= 0.00051763 RMS(Int)= 0.00018043 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00018043 ClnCor: largest displacement from symmetrization is 1.83D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62921 -0.00633 0.00000 -0.00538 -0.00569 2.62352 R2 5.83667 0.01571 0.00000 0.10410 0.10436 5.94103 R3 2.03216 0.00057 0.00000 0.00082 0.00082 2.03298 R4 2.03154 -0.00067 0.00000 -0.00135 -0.00135 2.03019 R5 2.62921 -0.00633 0.00000 -0.00538 -0.00569 2.62352 R6 2.03373 -0.00030 0.00000 -0.00089 -0.00089 2.03284 R7 5.83667 0.01571 0.00000 0.10409 0.10436 5.94103 R8 2.03216 0.00057 0.00000 0.00082 0.00082 2.03298 R9 2.03154 -0.00067 0.00000 -0.00135 -0.00135 2.03019 R10 2.62921 -0.00633 0.00000 -0.00538 -0.00569 2.62352 R11 2.03154 -0.00067 0.00000 -0.00135 -0.00135 2.03019 R12 2.03216 0.00057 0.00000 0.00082 0.00082 2.03298 R13 2.62921 -0.00633 0.00000 -0.00538 -0.00569 2.62352 R14 2.03373 -0.00030 0.00000 -0.00089 -0.00089 2.03284 R15 2.03154 -0.00067 0.00000 -0.00135 -0.00135 2.03019 R16 2.03216 0.00057 0.00000 0.00082 0.00082 2.03298 A1 1.00635 0.00796 0.00000 0.01017 0.00998 1.01632 A2 2.07987 -0.00437 0.00000 -0.00403 -0.00388 2.07598 A3 2.08197 -0.00053 0.00000 -0.01040 -0.01070 2.07127 A4 2.46227 -0.00296 0.00000 -0.00733 -0.00727 2.45500 A5 1.67638 0.00202 0.00000 0.01410 0.01430 1.69068 A6 1.98832 0.00061 0.00000 -0.00047 -0.00068 1.98765 A7 2.09410 -0.00584 0.00000 0.00346 0.00287 2.09697 A8 2.06285 0.00338 0.00000 0.00201 0.00216 2.06501 A9 2.06285 0.00338 0.00000 0.00201 0.00216 2.06501 A10 1.00635 0.00796 0.00000 0.01017 0.00998 1.01632 A11 2.07987 -0.00437 0.00000 -0.00403 -0.00388 2.07598 A12 2.08197 -0.00053 0.00000 -0.01040 -0.01070 2.07127 A13 2.46227 -0.00296 0.00000 -0.00733 -0.00727 2.45500 A14 1.67638 0.00202 0.00000 0.01410 0.01430 1.69068 A15 1.98832 0.00061 0.00000 -0.00047 -0.00068 1.98765 A16 1.00635 0.00796 0.00000 0.01017 0.00998 1.01632 A17 1.67638 0.00202 0.00000 0.01410 0.01430 1.69068 A18 2.46227 -0.00296 0.00000 -0.00733 -0.00727 2.45500 A19 2.08197 -0.00053 0.00000 -0.01040 -0.01070 2.07127 A20 2.07987 -0.00437 0.00000 -0.00403 -0.00388 2.07598 A21 1.98832 0.00061 0.00000 -0.00047 -0.00068 1.98765 A22 2.09410 -0.00584 0.00000 0.00346 0.00287 2.09697 A23 2.06285 0.00338 0.00000 0.00201 0.00216 2.06501 A24 2.06285 0.00338 0.00000 0.00201 0.00216 2.06501 A25 1.00635 0.00796 0.00000 0.01017 0.00998 1.01632 A26 1.67638 0.00202 0.00000 0.01410 0.01430 1.69068 A27 2.46227 -0.00296 0.00000 -0.00733 -0.00727 2.45500 A28 2.08197 -0.00053 0.00000 -0.01040 -0.01070 2.07127 A29 2.07987 -0.00437 0.00000 -0.00403 -0.00388 2.07598 A30 1.98832 0.00061 0.00000 -0.00047 -0.00068 1.98765 D1 0.72272 0.00675 0.00000 0.03165 0.03144 0.75416 D2 -2.03738 0.00331 0.00000 0.00965 0.00955 -2.02783 D3 3.07054 0.00597 0.00000 0.02589 0.02571 3.09625 D4 0.31043 0.00252 0.00000 0.00389 0.00383 0.31426 D5 -0.63433 -0.00212 0.00000 -0.00306 -0.00300 -0.63733 D6 2.88875 -0.00556 0.00000 -0.02506 -0.02488 2.86387 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.02960 0.00405 0.00000 0.02473 0.02464 1.05425 D9 -1.43630 0.00342 0.00000 0.00860 0.00845 -1.42785 D10 1.43630 -0.00342 0.00000 -0.00860 -0.00845 1.42785 D11 -0.67569 0.00064 0.00000 0.01612 0.01619 -0.65950 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.02960 -0.00405 0.00000 -0.02473 -0.02464 -1.05425 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.67569 -0.00064 0.00000 -0.01612 -0.01619 0.65950 D16 -0.72272 -0.00675 0.00000 -0.03165 -0.03144 -0.75416 D17 -3.07054 -0.00597 0.00000 -0.02589 -0.02571 -3.09625 D18 0.63433 0.00212 0.00000 0.00306 0.00300 0.63733 D19 2.03738 -0.00331 0.00000 -0.00965 -0.00955 2.02783 D20 -0.31043 -0.00252 0.00000 -0.00389 -0.00383 -0.31426 D21 -2.88875 0.00556 0.00000 0.02506 0.02488 -2.86387 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.02960 -0.00405 0.00000 -0.02473 -0.02464 -1.05425 D24 1.43630 -0.00342 0.00000 -0.00860 -0.00845 1.42785 D25 -1.43630 0.00342 0.00000 0.00860 0.00845 -1.42785 D26 0.67569 -0.00064 0.00000 -0.01612 -0.01619 0.65950 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.02960 0.00405 0.00000 0.02473 0.02464 1.05425 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.67569 0.00064 0.00000 0.01612 0.01619 -0.65950 D31 0.72272 0.00675 0.00000 0.03165 0.03144 0.75416 D32 -2.03738 0.00331 0.00000 0.00965 0.00955 -2.02783 D33 -0.63433 -0.00212 0.00000 -0.00306 -0.00300 -0.63733 D34 2.88875 -0.00556 0.00000 -0.02506 -0.02488 2.86387 D35 3.07054 0.00597 0.00000 0.02589 0.02571 3.09625 D36 0.31043 0.00252 0.00000 0.00389 0.00383 0.31426 D37 -0.72272 -0.00675 0.00000 -0.03165 -0.03144 -0.75416 D38 0.63433 0.00212 0.00000 0.00306 0.00300 0.63733 D39 -3.07054 -0.00597 0.00000 -0.02589 -0.02571 -3.09625 D40 2.03738 -0.00331 0.00000 -0.00965 -0.00955 2.02783 D41 -2.88875 0.00556 0.00000 0.02506 0.02488 -2.86387 D42 -0.31043 -0.00252 0.00000 -0.00389 -0.00383 -0.31426 Item Value Threshold Converged? Maximum Force 0.015708 0.000450 NO RMS Force 0.004528 0.000300 NO Maximum Displacement 0.140461 0.001800 NO RMS Displacement 0.044312 0.001200 NO Predicted change in Energy=-3.525677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.409868 0.428113 -0.846501 2 6 0 -4.052129 0.231534 0.480442 3 6 0 -4.846478 0.739670 1.499366 4 6 0 -4.167015 2.424536 -1.066448 5 6 0 -4.961364 2.932672 -0.047524 6 6 0 -4.603625 2.736093 1.279418 7 1 0 -3.758623 0.062756 -1.620938 8 1 0 -3.026580 -0.005167 0.702753 9 1 0 -5.986913 3.169373 -0.269835 10 1 0 -3.561869 2.757541 1.541093 11 1 0 -5.254870 3.101450 2.053856 12 1 0 -5.451624 0.406665 -1.108175 13 1 0 -4.529228 0.612645 2.519452 14 1 0 -5.913220 0.736051 1.371938 15 1 0 -3.100273 2.428155 -0.939020 16 1 0 -4.484265 2.551561 -2.086535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388308 0.000000 3 C 2.406405 1.388308 0.000000 4 C 2.023131 2.686136 3.143858 0.000000 5 C 2.686136 2.898551 2.686136 1.388308 0.000000 6 C 3.143858 2.686136 2.023131 2.406405 1.388308 7 H 1.075806 2.128481 3.373120 2.460132 3.486923 8 H 2.121651 1.075732 2.121651 3.214673 3.596832 9 H 3.214673 3.596832 3.214673 2.121651 1.075732 10 H 3.441793 2.783171 2.392439 2.697473 2.124373 11 H 4.033959 3.486923 2.460132 3.373120 2.128481 12 H 1.074332 2.124373 2.697473 2.392439 2.783171 13 H 3.373120 2.128481 1.075806 4.033959 3.486923 14 H 2.697473 2.124373 1.074332 3.441793 2.783171 15 H 2.392439 2.783171 3.441793 1.074332 2.124373 16 H 2.460132 3.486923 4.033959 1.075806 2.128481 6 7 8 9 10 6 C 0.000000 7 H 4.033959 0.000000 8 H 3.214673 2.437220 0.000000 9 H 2.121651 4.054852 4.448281 0.000000 10 H 1.074332 4.159209 2.936308 3.054489 0.000000 11 H 1.075806 4.997653 4.054852 2.437220 1.802069 12 H 3.441793 1.802069 3.054489 2.936308 4.014525 13 H 2.460132 4.247240 2.437220 4.054852 2.548244 14 H 2.392439 3.748723 3.054489 2.936308 3.105460 15 H 2.697473 2.548244 2.936308 3.054489 2.544116 16 H 3.373120 2.633911 4.054852 2.437220 3.748723 11 12 13 14 15 11 H 0.000000 12 H 4.159209 0.000000 13 H 2.633911 3.748723 0.000000 14 H 2.548244 2.544116 1.802069 0.000000 15 H 3.748723 3.105460 4.159209 4.014525 0.000000 16 H 4.247240 2.548244 4.997653 4.159209 1.802069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.011565 1.203203 2 6 0 0.626497 1.306867 0.000000 3 6 0 0.000000 1.011565 -1.203203 4 6 0 0.000000 -1.011565 1.203203 5 6 0 -0.626497 -1.306867 0.000000 6 6 0 0.000000 -1.011565 -1.203203 7 1 0 0.520502 1.209731 2.123620 8 1 0 1.693770 1.441508 0.000000 9 1 0 -1.693770 -1.441508 0.000000 10 1 0 1.065635 -1.129333 -1.272058 11 1 0 -0.520502 -1.209731 -2.123620 12 1 0 -1.065635 1.129333 1.272058 13 1 0 0.520502 1.209731 -2.123620 14 1 0 -1.065635 1.129333 -1.272058 15 1 0 1.065635 -1.129333 1.272058 16 1 0 -0.520502 -1.209731 2.123620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128566 4.0043201 2.4648397 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6644260755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.35D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990853 0.000000 0.000000 0.134949 Ang= 15.51 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619231072 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000763563 -0.000529076 -0.001589454 2 6 0.000781296 0.002649865 -0.000206517 3 6 -0.001300409 -0.000145993 0.001294967 4 6 0.001300409 0.000145993 -0.001294967 5 6 -0.000781296 -0.002649865 0.000206517 6 6 0.000763563 0.000529076 0.001589454 7 1 -0.000095627 0.000015269 -0.000340309 8 1 0.000119533 0.000216757 -0.000006540 9 1 -0.000119533 -0.000216757 0.000006540 10 1 -0.000116080 -0.000204547 0.000322193 11 1 0.000095627 -0.000015269 0.000340309 12 1 0.000116080 0.000204547 -0.000322193 13 1 -0.000208996 0.000096167 0.000268812 14 1 0.000004074 0.000284473 0.000279609 15 1 -0.000004074 -0.000284473 -0.000279609 16 1 0.000208996 -0.000096167 -0.000268812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649865 RMS 0.000792765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027265 RMS 0.000764683 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00518 0.00817 0.01408 0.01454 0.02041 Eigenvalues --- 0.02049 0.02112 0.02129 0.02314 0.02796 Eigenvalues --- 0.02985 0.03672 0.03725 0.06295 0.06435 Eigenvalues --- 0.08360 0.08475 0.08875 0.09995 0.11009 Eigenvalues --- 0.11860 0.12528 0.13219 0.14965 0.14981 Eigenvalues --- 0.15605 0.18147 0.31868 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.37409 0.41828 0.43923 Eigenvalues --- 0.43923 0.457671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D11 D30 D15 1 0.26616 0.26616 0.23092 0.23092 0.23092 D26 D10 D24 D9 D25 1 0.23092 0.22872 0.22872 0.22872 0.22872 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9704 Tangent TS vect // Eig F Eigenval 1 R1 0.03445 -0.00558 0.00000 0.01408 2 R2 -0.65655 0.63263 0.00000 0.00817 3 R3 0.00000 0.00000 0.00000 0.00518 4 R4 0.00000 0.00000 0.00029 0.01454 5 R5 -0.03445 0.00558 0.00000 0.02041 6 R6 0.00000 0.00000 -0.00028 0.02049 7 R7 0.65655 -0.63263 0.00000 0.02112 8 R8 0.00000 0.00000 0.00000 0.02129 9 R9 0.00000 0.00000 0.00000 0.02314 10 R10 -0.03445 0.00558 0.00156 0.02796 11 R11 0.00000 0.00000 0.00000 0.02985 12 R12 0.00000 0.00000 0.00000 0.03672 13 R13 0.03445 -0.00558 0.00000 0.03725 14 R14 0.00000 0.00000 0.00000 0.06295 15 R15 0.00000 0.00000 -0.00075 0.06435 16 R16 0.00000 0.00000 0.00000 0.08360 17 A1 0.07323 -0.07498 0.00180 0.08475 18 A2 -0.00075 -0.02053 0.00000 0.08875 19 A3 -0.01555 0.00027 -0.00002 0.09995 20 A4 -0.01375 0.02350 0.00000 0.11009 21 A5 0.00709 0.01613 0.00000 0.11860 22 A6 -0.01721 0.02018 0.00000 0.12528 23 A7 0.00000 0.00000 0.00213 0.13219 24 A8 0.01622 0.00089 0.00000 0.14965 25 A9 -0.01622 -0.00089 0.00000 0.14981 26 A10 -0.07323 0.07498 0.00000 0.15605 27 A11 0.00075 0.02053 0.00000 0.18147 28 A12 0.01555 -0.00027 0.00226 0.31868 29 A13 0.01375 -0.02350 0.00021 0.37230 30 A14 -0.00709 -0.01613 0.00000 0.37230 31 A15 0.01721 -0.02018 0.00000 0.37230 32 A16 -0.07323 0.07498 0.00000 0.37230 33 A17 -0.00709 -0.01613 0.00000 0.37230 34 A18 0.01375 -0.02350 0.00000 0.37230 35 A19 0.01555 -0.00027 0.00000 0.37230 36 A20 0.00075 0.02053 0.00000 0.37230 37 A21 0.01721 -0.02018 -0.00016 0.37250 38 A22 0.00000 0.00000 0.00036 0.37409 39 A23 -0.01622 -0.00089 0.00000 0.41828 40 A24 0.01622 0.00089 0.00000 0.43923 41 A25 0.07323 -0.07498 0.00000 0.43923 42 A26 0.00709 0.01613 0.00594 0.45767 43 A27 -0.01375 0.02350 0.000001000.00000 44 A28 -0.01555 0.00027 0.000001000.00000 45 A29 -0.00075 -0.02053 0.000001000.00000 46 A30 -0.01721 0.02018 0.000001000.00000 47 D1 0.06121 -0.05641 0.000001000.00000 48 D2 0.06450 -0.05623 0.000001000.00000 49 D3 0.05752 -0.03448 0.000001000.00000 50 D4 0.06080 -0.03430 0.000001000.00000 51 D5 -0.00863 -0.02794 0.000001000.00000 52 D6 -0.00534 -0.02776 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03876 -0.00592 0.000001000.00000 55 D9 0.08870 -0.13000 0.000001000.00000 56 D10 -0.08870 0.13000 0.000001000.00000 57 D11 -0.04994 0.12408 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03876 0.00592 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04994 -0.12408 0.000001000.00000 62 D16 0.06121 -0.05641 0.000001000.00000 63 D17 0.05752 -0.03448 0.000001000.00000 64 D18 -0.00863 -0.02794 0.000001000.00000 65 D19 0.06450 -0.05623 0.000001000.00000 66 D20 0.06080 -0.03430 0.000001000.00000 67 D21 -0.00534 -0.02776 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03876 -0.00592 0.000001000.00000 70 D24 0.08870 -0.13000 0.000001000.00000 71 D25 -0.08870 0.13000 0.000001000.00000 72 D26 -0.04994 0.12408 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03876 0.00592 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04994 -0.12408 0.000001000.00000 77 D31 -0.06121 0.05641 0.000001000.00000 78 D32 -0.06450 0.05623 0.000001000.00000 79 D33 0.00863 0.02794 0.000001000.00000 80 D34 0.00534 0.02776 0.000001000.00000 81 D35 -0.05752 0.03448 0.000001000.00000 82 D36 -0.06080 0.03430 0.000001000.00000 83 D37 -0.06121 0.05641 0.000001000.00000 84 D38 0.00863 0.02794 0.000001000.00000 85 D39 -0.05752 0.03448 0.000001000.00000 86 D40 -0.06450 0.05623 0.000001000.00000 87 D41 0.00534 0.02776 0.000001000.00000 88 D42 -0.06080 0.03430 0.000001000.00000 RFO step: Lambda0=1.408340758D-02 Lambda=-2.70027222D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00942572 RMS(Int)= 0.00004041 Iteration 2 RMS(Cart)= 0.00005838 RMS(Int)= 0.00001610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001610 ClnCor: largest displacement from symmetrization is 9.91D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62352 0.00191 0.00000 0.00376 0.00376 2.62728 R2 5.94103 -0.00110 0.00000 0.00065 0.00065 5.94168 R3 2.03298 0.00018 0.00000 0.00047 0.00047 2.03345 R4 2.03019 -0.00004 0.00000 -0.00035 -0.00035 2.02984 R5 2.62352 0.00191 0.00000 0.00376 0.00376 2.62728 R6 2.03284 0.00006 0.00000 0.00002 0.00002 2.03286 R7 5.94103 -0.00110 0.00000 0.00067 0.00065 5.94168 R8 2.03298 0.00018 0.00000 0.00047 0.00047 2.03345 R9 2.03019 -0.00004 0.00000 -0.00035 -0.00035 2.02984 R10 2.62352 0.00191 0.00000 0.00376 0.00376 2.62728 R11 2.03019 -0.00004 0.00000 -0.00035 -0.00035 2.02984 R12 2.03298 0.00018 0.00000 0.00047 0.00047 2.03345 R13 2.62352 0.00191 0.00000 0.00376 0.00376 2.62728 R14 2.03284 0.00006 0.00000 0.00002 0.00002 2.03286 R15 2.03019 -0.00004 0.00000 -0.00035 -0.00035 2.02984 R16 2.03298 0.00018 0.00000 0.00047 0.00047 2.03345 A1 1.01632 -0.00203 0.00000 -0.01339 -0.01340 1.00293 A2 2.07598 0.00121 0.00000 0.00218 0.00218 2.07816 A3 2.07127 0.00008 0.00000 -0.00159 -0.00157 2.06970 A4 2.45500 0.00015 0.00000 0.00020 0.00016 2.45516 A5 1.69068 0.00075 0.00000 0.00627 0.00624 1.69693 A6 1.98765 -0.00064 0.00000 0.00047 0.00045 1.98809 A7 2.09697 0.00085 0.00000 0.00598 0.00594 2.10291 A8 2.06501 -0.00037 0.00000 -0.00054 -0.00058 2.06443 A9 2.06501 -0.00037 0.00000 -0.00054 -0.00058 2.06443 A10 1.01632 -0.00203 0.00000 -0.01340 -0.01340 1.00293 A11 2.07598 0.00121 0.00000 0.00217 0.00218 2.07816 A12 2.07127 0.00008 0.00000 -0.00159 -0.00157 2.06970 A13 2.45500 0.00015 0.00000 0.00020 0.00016 2.45516 A14 1.69068 0.00075 0.00000 0.00627 0.00624 1.69693 A15 1.98765 -0.00064 0.00000 0.00047 0.00045 1.98809 A16 1.01632 -0.00203 0.00000 -0.01340 -0.01340 1.00293 A17 1.69068 0.00075 0.00000 0.00627 0.00624 1.69693 A18 2.45500 0.00015 0.00000 0.00020 0.00016 2.45516 A19 2.07127 0.00008 0.00000 -0.00159 -0.00157 2.06970 A20 2.07598 0.00121 0.00000 0.00217 0.00218 2.07816 A21 1.98765 -0.00064 0.00000 0.00047 0.00045 1.98809 A22 2.09697 0.00085 0.00000 0.00598 0.00594 2.10291 A23 2.06501 -0.00037 0.00000 -0.00054 -0.00058 2.06443 A24 2.06501 -0.00037 0.00000 -0.00054 -0.00058 2.06443 A25 1.01632 -0.00203 0.00000 -0.01339 -0.01340 1.00293 A26 1.69068 0.00075 0.00000 0.00627 0.00624 1.69693 A27 2.45500 0.00015 0.00000 0.00020 0.00016 2.45516 A28 2.07127 0.00008 0.00000 -0.00159 -0.00157 2.06970 A29 2.07598 0.00121 0.00000 0.00218 0.00218 2.07816 A30 1.98765 -0.00064 0.00000 0.00047 0.00045 1.98809 D1 0.75416 0.00035 0.00000 0.01432 0.01431 0.76847 D2 -2.02783 0.00011 0.00000 -0.00062 -0.00063 -2.02846 D3 3.09625 -0.00021 0.00000 0.01158 0.01159 3.10784 D4 0.31426 -0.00045 0.00000 -0.00336 -0.00336 0.31091 D5 -0.63733 0.00075 0.00000 0.01363 0.01363 -0.62370 D6 2.86387 0.00051 0.00000 -0.00131 -0.00131 2.86256 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05425 -0.00005 0.00000 0.00309 0.00310 1.05735 D9 -1.42785 -0.00041 0.00000 -0.01184 -0.01184 -1.43968 D10 1.42785 0.00041 0.00000 0.01184 0.01184 1.43968 D11 -0.65950 0.00036 0.00000 0.01492 0.01494 -0.64456 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05425 0.00005 0.00000 -0.00309 -0.00310 -1.05735 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.65950 -0.00036 0.00000 -0.01492 -0.01494 0.64456 D16 -0.75416 -0.00035 0.00000 -0.01432 -0.01431 -0.76847 D17 -3.09625 0.00021 0.00000 -0.01158 -0.01159 -3.10784 D18 0.63733 -0.00075 0.00000 -0.01362 -0.01363 0.62370 D19 2.02783 -0.00011 0.00000 0.00062 0.00063 2.02846 D20 -0.31426 0.00045 0.00000 0.00336 0.00336 -0.31091 D21 -2.86387 -0.00051 0.00000 0.00132 0.00131 -2.86256 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05425 0.00005 0.00000 -0.00308 -0.00310 -1.05735 D24 1.42785 0.00041 0.00000 0.01184 0.01184 1.43968 D25 -1.42785 -0.00041 0.00000 -0.01184 -0.01184 -1.43968 D26 0.65950 -0.00036 0.00000 -0.01493 -0.01494 0.64456 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05425 -0.00005 0.00000 0.00308 0.00310 1.05735 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65950 0.00036 0.00000 0.01493 0.01494 -0.64456 D31 0.75416 0.00035 0.00000 0.01432 0.01431 0.76847 D32 -2.02783 0.00011 0.00000 -0.00062 -0.00063 -2.02846 D33 -0.63733 0.00075 0.00000 0.01362 0.01363 -0.62370 D34 2.86387 0.00051 0.00000 -0.00132 -0.00131 2.86256 D35 3.09625 -0.00021 0.00000 0.01158 0.01159 3.10784 D36 0.31426 -0.00045 0.00000 -0.00336 -0.00336 0.31091 D37 -0.75416 -0.00035 0.00000 -0.01432 -0.01431 -0.76847 D38 0.63733 -0.00075 0.00000 -0.01363 -0.01363 0.62370 D39 -3.09625 0.00021 0.00000 -0.01158 -0.01159 -3.10784 D40 2.02783 -0.00011 0.00000 0.00062 0.00063 2.02846 D41 -2.86387 -0.00051 0.00000 0.00131 0.00131 -2.86256 D42 -0.31426 0.00045 0.00000 0.00336 0.00336 -0.31091 Item Value Threshold Converged? Maximum Force 0.002027 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.039444 0.001800 NO RMS Displacement 0.009434 0.001200 NO Predicted change in Energy=-1.358508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.415211 0.432483 -0.851952 2 6 0 -4.054160 0.247875 0.477894 3 6 0 -4.853192 0.745019 1.501282 4 6 0 -4.160300 2.419187 -1.068364 5 6 0 -4.959332 2.916331 -0.044976 6 6 0 -4.598282 2.731722 1.284869 7 1 0 -3.764175 0.065670 -1.626225 8 1 0 -3.027478 0.015706 0.699814 9 1 0 -5.986015 3.148500 -0.266896 10 1 0 -3.555999 2.759547 1.543053 11 1 0 -5.249317 3.098535 2.059142 12 1 0 -5.457493 0.404659 -1.110136 13 1 0 -4.536148 0.616536 2.521514 14 1 0 -5.919491 0.734331 1.372134 15 1 0 -3.094002 2.429874 -0.939216 16 1 0 -4.477344 2.547670 -2.088596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390297 0.000000 3 C 2.413962 1.390297 0.000000 4 C 2.014648 2.667729 3.144204 0.000000 5 C 2.667729 2.865900 2.667729 1.390297 0.000000 6 C 3.144204 2.667729 2.014648 2.413962 1.390297 7 H 1.076056 2.131808 3.380646 2.450952 3.472033 8 H 2.123083 1.075745 2.123083 3.191624 3.563762 9 H 3.191624 3.563762 3.191624 2.123083 1.075745 10 H 3.448118 2.773306 2.396409 2.701949 2.125032 11 H 4.034605 3.472033 2.450952 3.380646 2.131808 12 H 1.074144 2.125032 2.701949 2.396409 2.773306 13 H 3.380646 2.131808 1.076056 4.034605 3.472033 14 H 2.701949 2.125032 1.074144 3.448118 2.773306 15 H 2.396409 2.773306 3.448118 1.074144 2.125032 16 H 2.450952 3.472033 4.034605 1.076056 2.131808 6 7 8 9 10 6 C 0.000000 7 H 4.034605 0.000000 8 H 3.191624 2.440425 0.000000 9 H 2.123083 4.035862 4.416092 0.000000 10 H 1.074144 4.164689 2.918742 3.054861 0.000000 11 H 1.076056 4.998584 4.035862 2.440425 1.802383 12 H 3.448118 1.802383 3.054861 2.918742 4.024996 13 H 2.450952 4.254777 2.440425 4.035862 2.551583 14 H 2.396409 3.752685 3.054861 2.918742 3.117179 15 H 2.701949 2.551583 2.918742 3.054861 2.546328 16 H 3.380646 2.623494 4.035862 2.440425 3.752685 11 12 13 14 15 11 H 0.000000 12 H 4.164689 0.000000 13 H 2.623494 3.752685 0.000000 14 H 2.551583 2.546328 1.802383 0.000000 15 H 3.752685 3.117179 4.164689 4.024996 0.000000 16 H 4.254777 2.551583 4.998584 4.164689 1.802383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.007324 1.206981 2 6 0 0.631000 1.286540 0.000000 3 6 0 0.000000 1.007324 -1.206981 4 6 0 0.000000 -1.007324 1.206981 5 6 0 -0.631000 -1.286540 0.000000 6 6 0 0.000000 -1.007324 -1.206981 7 1 0 0.521787 1.203502 2.127388 8 1 0 1.699704 1.409423 0.000000 9 1 0 -1.699704 -1.409423 0.000000 10 1 0 1.063998 -1.138907 -1.273164 11 1 0 -0.521787 -1.203502 -2.127388 12 1 0 -1.063998 1.138907 1.273164 13 1 0 0.521787 1.203502 -2.127388 14 1 0 -1.063998 1.138907 -1.273164 15 1 0 1.063998 -1.138907 1.273164 16 1 0 -0.521787 -1.203502 2.127388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5833717 4.0578799 2.4811089 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9354588135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.38D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002749 Ang= 0.31 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619250930 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001039131 -0.000248357 0.001715992 2 6 -0.000369339 -0.002292433 0.000235719 3 6 0.001566071 -0.000624371 -0.001115207 4 6 -0.001566071 0.000624371 0.001115207 5 6 0.000369339 0.002292433 -0.000235719 6 6 -0.001039131 0.000248357 -0.001715992 7 1 -0.000063828 -0.000179268 0.000151538 8 1 0.000125455 0.000440681 -0.000035178 9 1 -0.000125455 -0.000440681 0.000035178 10 1 0.000024025 -0.000601569 0.000555338 11 1 0.000063828 0.000179268 -0.000151538 12 1 -0.000024025 0.000601569 -0.000555338 13 1 -0.000014442 -0.000214509 -0.000113808 14 1 -0.000190629 0.000720454 0.000339808 15 1 0.000190629 -0.000720454 -0.000339808 16 1 0.000014442 0.000214509 0.000113808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002292433 RMS 0.000798193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001383259 RMS 0.000604645 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00519 0.00555 0.00816 0.01392 0.02025 Eigenvalues --- 0.02028 0.02069 0.02089 0.02270 0.02429 Eigenvalues --- 0.02965 0.03605 0.03689 0.06294 0.06805 Eigenvalues --- 0.08485 0.08977 0.09917 0.11093 0.11404 Eigenvalues --- 0.11937 0.12560 0.15051 0.15063 0.15233 Eigenvalues --- 0.15394 0.18093 0.31708 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37259 0.37431 0.41802 0.43923 Eigenvalues --- 0.43923 0.481961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D15 D26 D11 1 0.26654 0.26654 0.23077 0.23077 0.23076 D30 D9 D25 D10 D24 1 0.23076 0.22886 0.22886 0.22885 0.22885 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9686 Tangent TS vect // Eig F Eigenval 1 R1 0.03471 -0.00531 0.00000 0.01392 2 R2 -0.65665 0.63137 0.00036 0.00555 3 R3 0.00000 0.00000 0.00000 0.00816 4 R4 0.00000 0.00000 0.00000 0.00519 5 R5 -0.03471 0.00531 -0.00012 0.02025 6 R6 0.00000 0.00000 0.00000 0.02028 7 R7 0.65665 -0.63137 0.00000 0.02069 8 R8 0.00000 0.00000 0.00000 0.02089 9 R9 0.00000 0.00000 0.00000 0.02270 10 R10 -0.03471 0.00531 0.00038 0.02429 11 R11 0.00000 0.00000 0.00000 0.02965 12 R12 0.00000 0.00000 0.00000 0.03605 13 R13 0.03471 -0.00531 0.00000 0.03689 14 R14 0.00000 0.00000 0.00000 0.06294 15 R15 0.00000 0.00000 0.00070 0.06805 16 R16 0.00000 0.00000 0.00000 0.08485 17 A1 0.07230 -0.07390 0.00000 0.08977 18 A2 -0.00062 -0.02125 0.00039 0.09917 19 A3 -0.01520 -0.00013 0.00000 0.11093 20 A4 -0.01367 0.02385 0.00222 0.11404 21 A5 0.00779 0.01581 0.00000 0.11937 22 A6 -0.01718 0.01966 0.00000 0.12560 23 A7 0.00000 0.00000 0.00000 0.15051 24 A8 0.01535 0.00088 0.00000 0.15063 25 A9 -0.01535 -0.00088 -0.00312 0.15233 26 A10 -0.07230 0.07390 0.00000 0.15394 27 A11 0.00062 0.02125 0.00000 0.18093 28 A12 0.01520 0.00013 0.00003 0.31708 29 A13 0.01367 -0.02385 0.00007 0.37226 30 A14 -0.00779 -0.01581 0.00000 0.37230 31 A15 0.01718 -0.01966 0.00000 0.37230 32 A16 -0.07230 0.07390 0.00000 0.37230 33 A17 -0.00779 -0.01581 0.00000 0.37230 34 A18 0.01367 -0.02385 0.00000 0.37230 35 A19 0.01520 0.00013 0.00000 0.37230 36 A20 0.00062 0.02125 0.00000 0.37230 37 A21 0.01718 -0.01966 -0.00023 0.37259 38 A22 0.00000 0.00000 -0.00029 0.37431 39 A23 -0.01535 -0.00088 0.00000 0.41802 40 A24 0.01535 0.00088 0.00000 0.43923 41 A25 0.07230 -0.07390 0.00000 0.43923 42 A26 0.00779 0.01581 -0.00405 0.48196 43 A27 -0.01367 0.02385 0.000001000.00000 44 A28 -0.01520 -0.00013 0.000001000.00000 45 A29 -0.00062 -0.02125 0.000001000.00000 46 A30 -0.01718 0.01966 0.000001000.00000 47 D1 0.06225 -0.05714 0.000001000.00000 48 D2 0.06521 -0.05698 0.000001000.00000 49 D3 0.05741 -0.03273 0.000001000.00000 50 D4 0.06038 -0.03256 0.000001000.00000 51 D5 -0.00807 -0.02934 0.000001000.00000 52 D6 -0.00511 -0.02917 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03896 -0.00522 0.000001000.00000 55 D9 0.08849 -0.13134 0.000001000.00000 56 D10 -0.08849 0.13134 0.000001000.00000 57 D11 -0.04953 0.12612 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03896 0.00522 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04953 -0.12612 0.000001000.00000 62 D16 0.06225 -0.05714 0.000001000.00000 63 D17 0.05741 -0.03273 0.000001000.00000 64 D18 -0.00807 -0.02934 0.000001000.00000 65 D19 0.06521 -0.05698 0.000001000.00000 66 D20 0.06038 -0.03256 0.000001000.00000 67 D21 -0.00511 -0.02917 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03896 -0.00522 0.000001000.00000 70 D24 0.08849 -0.13134 0.000001000.00000 71 D25 -0.08849 0.13134 0.000001000.00000 72 D26 -0.04953 0.12612 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03896 0.00522 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04953 -0.12612 0.000001000.00000 77 D31 -0.06225 0.05714 0.000001000.00000 78 D32 -0.06521 0.05698 0.000001000.00000 79 D33 0.00807 0.02934 0.000001000.00000 80 D34 0.00511 0.02917 0.000001000.00000 81 D35 -0.05741 0.03273 0.000001000.00000 82 D36 -0.06038 0.03256 0.000001000.00000 83 D37 -0.06225 0.05714 0.000001000.00000 84 D38 0.00807 0.02934 0.000001000.00000 85 D39 -0.05741 0.03273 0.000001000.00000 86 D40 -0.06521 0.05698 0.000001000.00000 87 D41 0.00511 0.02917 0.000001000.00000 88 D42 -0.06038 0.03256 0.000001000.00000 RFO step: Lambda0=1.391822782D-02 Lambda=-1.79247627D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01317912 RMS(Int)= 0.00009922 Iteration 2 RMS(Cart)= 0.00010708 RMS(Int)= 0.00001201 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001201 ClnCor: largest displacement from symmetrization is 1.40D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62728 -0.00138 0.00000 -0.00199 -0.00201 2.62527 R2 5.94168 0.00103 0.00000 0.02444 0.02445 5.96613 R3 2.03345 -0.00009 0.00000 -0.00021 -0.00021 2.03324 R4 2.02984 0.00014 0.00000 0.00004 0.00004 2.02988 R5 2.62728 -0.00138 0.00000 -0.00199 -0.00201 2.62527 R6 2.03286 0.00002 0.00000 -0.00005 -0.00005 2.03281 R7 5.94168 0.00103 0.00000 0.02444 0.02445 5.96613 R8 2.03345 -0.00009 0.00000 -0.00021 -0.00021 2.03324 R9 2.02984 0.00014 0.00000 0.00004 0.00004 2.02988 R10 2.62728 -0.00138 0.00000 -0.00199 -0.00201 2.62527 R11 2.02984 0.00014 0.00000 0.00004 0.00004 2.02988 R12 2.03345 -0.00009 0.00000 -0.00021 -0.00021 2.03324 R13 2.62728 -0.00138 0.00000 -0.00199 -0.00201 2.62527 R14 2.03286 0.00002 0.00000 -0.00005 -0.00005 2.03281 R15 2.02984 0.00014 0.00000 0.00004 0.00004 2.02988 R16 2.03345 -0.00009 0.00000 -0.00021 -0.00021 2.03324 A1 1.00293 0.00127 0.00000 0.00103 0.00105 1.00397 A2 2.07816 -0.00092 0.00000 -0.00990 -0.00987 2.06829 A3 2.06970 0.00054 0.00000 0.00808 0.00808 2.07778 A4 2.45516 0.00021 0.00000 0.00427 0.00426 2.45942 A5 1.69693 -0.00062 0.00000 -0.00451 -0.00450 1.69243 A6 1.98809 0.00015 0.00000 0.00281 0.00280 1.99090 A7 2.10291 0.00028 0.00000 0.01002 0.00999 2.11290 A8 2.06443 -0.00022 0.00000 -0.00393 -0.00393 2.06050 A9 2.06443 -0.00022 0.00000 -0.00393 -0.00393 2.06050 A10 1.00293 0.00127 0.00000 0.00103 0.00105 1.00397 A11 2.07816 -0.00092 0.00000 -0.00990 -0.00987 2.06829 A12 2.06970 0.00054 0.00000 0.00808 0.00808 2.07778 A13 2.45516 0.00021 0.00000 0.00427 0.00426 2.45942 A14 1.69693 -0.00062 0.00000 -0.00451 -0.00450 1.69243 A15 1.98809 0.00015 0.00000 0.00281 0.00280 1.99090 A16 1.00293 0.00127 0.00000 0.00103 0.00105 1.00397 A17 1.69693 -0.00062 0.00000 -0.00451 -0.00450 1.69243 A18 2.45516 0.00021 0.00000 0.00427 0.00426 2.45942 A19 2.06970 0.00054 0.00000 0.00808 0.00808 2.07778 A20 2.07816 -0.00092 0.00000 -0.00990 -0.00987 2.06829 A21 1.98809 0.00015 0.00000 0.00281 0.00280 1.99090 A22 2.10291 0.00028 0.00000 0.01002 0.00999 2.11290 A23 2.06443 -0.00022 0.00000 -0.00393 -0.00393 2.06050 A24 2.06443 -0.00022 0.00000 -0.00393 -0.00393 2.06050 A25 1.00293 0.00127 0.00000 0.00103 0.00105 1.00397 A26 1.69693 -0.00062 0.00000 -0.00451 -0.00450 1.69243 A27 2.45516 0.00021 0.00000 0.00427 0.00426 2.45942 A28 2.06970 0.00054 0.00000 0.00808 0.00808 2.07778 A29 2.07816 -0.00092 0.00000 -0.00990 -0.00987 2.06829 A30 1.98809 0.00015 0.00000 0.00281 0.00280 1.99090 D1 0.76847 -0.00084 0.00000 -0.00109 -0.00110 0.76737 D2 -2.02846 -0.00026 0.00000 -0.00722 -0.00723 -2.03569 D3 3.10784 -0.00008 0.00000 0.00765 0.00764 3.11548 D4 0.31091 0.00050 0.00000 0.00152 0.00151 0.31242 D5 -0.62370 -0.00044 0.00000 0.01039 0.01040 -0.61330 D6 2.86256 0.00014 0.00000 0.00426 0.00427 2.86683 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05735 -0.00079 0.00000 -0.01249 -0.01249 1.04485 D9 -1.43968 -0.00015 0.00000 -0.01722 -0.01723 -1.45692 D10 1.43968 0.00015 0.00000 0.01722 0.01723 1.45692 D11 -0.64456 -0.00063 0.00000 0.00472 0.00474 -0.63982 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05735 0.00079 0.00000 0.01249 0.01249 -1.04485 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.64456 0.00063 0.00000 -0.00472 -0.00474 0.63982 D16 -0.76847 0.00084 0.00000 0.00109 0.00110 -0.76737 D17 -3.10784 0.00008 0.00000 -0.00765 -0.00764 -3.11548 D18 0.62370 0.00044 0.00000 -0.01039 -0.01040 0.61330 D19 2.02846 0.00026 0.00000 0.00722 0.00723 2.03569 D20 -0.31091 -0.00050 0.00000 -0.00152 -0.00151 -0.31242 D21 -2.86256 -0.00014 0.00000 -0.00426 -0.00427 -2.86683 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05735 0.00079 0.00000 0.01249 0.01249 -1.04485 D24 1.43968 0.00015 0.00000 0.01722 0.01723 1.45692 D25 -1.43968 -0.00015 0.00000 -0.01722 -0.01723 -1.45692 D26 0.64456 0.00063 0.00000 -0.00472 -0.00474 0.63982 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 1.05735 -0.00079 0.00000 -0.01249 -0.01249 1.04485 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.64456 -0.00063 0.00000 0.00472 0.00474 -0.63982 D31 0.76847 -0.00084 0.00000 -0.00109 -0.00110 0.76737 D32 -2.02846 -0.00026 0.00000 -0.00722 -0.00723 -2.03569 D33 -0.62370 -0.00044 0.00000 0.01039 0.01040 -0.61330 D34 2.86256 0.00014 0.00000 0.00426 0.00427 2.86683 D35 3.10784 -0.00008 0.00000 0.00765 0.00764 3.11548 D36 0.31091 0.00050 0.00000 0.00152 0.00151 0.31242 D37 -0.76847 0.00084 0.00000 0.00109 0.00110 -0.76737 D38 0.62370 0.00044 0.00000 -0.01039 -0.01040 0.61330 D39 -3.10784 0.00008 0.00000 -0.00765 -0.00764 -3.11548 D40 2.02846 0.00026 0.00000 0.00722 0.00723 2.03569 D41 -2.86256 -0.00014 0.00000 -0.00426 -0.00427 -2.86683 D42 -0.31091 -0.00050 0.00000 -0.00152 -0.00151 -0.31242 Item Value Threshold Converged? Maximum Force 0.001383 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.041615 0.001800 NO RMS Displacement 0.013214 0.001200 NO Predicted change in Energy=-9.028941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.409791 0.424567 -0.852464 2 6 0 -4.055278 0.242572 0.478390 3 6 0 -4.848682 0.737752 1.505659 4 6 0 -4.164811 2.426454 -1.072741 5 6 0 -4.958215 2.921633 -0.045472 6 6 0 -4.603702 2.739639 1.285381 7 1 0 -3.752754 0.045167 -1.615362 8 1 0 -3.030248 0.003856 0.700872 9 1 0 -5.983245 3.160350 -0.267954 10 1 0 -3.564053 2.755454 1.555032 11 1 0 -5.260738 3.119039 2.048280 12 1 0 -5.449440 0.408752 -1.122114 13 1 0 -4.522600 0.594514 2.520946 14 1 0 -5.916013 0.741689 1.384738 15 1 0 -3.097480 2.422516 -0.951820 16 1 0 -4.490893 2.569692 -2.088028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389235 0.000000 3 C 2.418977 1.389235 0.000000 4 C 2.028814 2.680922 3.157141 0.000000 5 C 2.680922 2.875256 2.680922 1.389235 0.000000 6 C 3.157141 2.680922 2.028814 2.418977 1.389235 7 H 1.075944 2.124686 3.379571 2.476844 3.491668 8 H 2.119667 1.075719 2.119667 3.209660 3.575963 9 H 3.209660 3.575963 3.209660 2.119667 1.075719 10 H 3.456058 2.777595 2.392453 2.715574 2.129065 11 H 4.049519 3.491668 2.476844 3.379571 2.124686 12 H 1.074166 2.129065 2.715574 2.392453 2.777595 13 H 3.379571 2.124686 1.075944 4.049519 3.491668 14 H 2.715574 2.129065 1.074166 3.456058 2.777595 15 H 2.392453 2.777595 3.456058 1.074166 2.129065 16 H 2.476844 3.491668 4.049519 1.075944 2.124686 6 7 8 9 10 6 C 0.000000 7 H 4.049519 0.000000 8 H 3.209660 2.426657 0.000000 9 H 2.119667 4.061399 4.429703 0.000000 10 H 1.074166 4.175244 2.930159 3.056094 0.000000 11 H 1.075944 5.014477 4.061399 2.426657 1.803948 12 H 3.456058 1.803948 3.056094 2.930159 4.028499 13 H 2.476844 4.243052 2.426657 4.061399 2.553716 14 H 2.392453 3.763699 3.056094 2.930159 3.100961 15 H 2.715574 2.553716 2.930159 3.056094 2.571545 16 H 3.379571 2.672356 4.061399 2.426657 3.763699 11 12 13 14 15 11 H 0.000000 12 H 4.175244 0.000000 13 H 2.672356 3.763699 0.000000 14 H 2.553716 2.571545 1.803948 0.000000 15 H 3.763699 3.100961 4.175244 4.028499 0.000000 16 H 4.243052 2.553716 5.014477 4.175244 1.803948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.014407 1.209489 2 6 0 0.622895 1.295676 0.000000 3 6 0 0.000000 1.014407 -1.209489 4 6 0 0.000000 -1.014407 1.209489 5 6 0 -0.622895 -1.295676 0.000000 6 6 0 0.000000 -1.014407 -1.209489 7 1 0 0.529920 1.226603 2.121526 8 1 0 1.689991 1.431607 0.000000 9 1 0 -1.689991 -1.431607 0.000000 10 1 0 1.065598 -1.126273 -1.285773 11 1 0 -0.529920 -1.226603 -2.121526 12 1 0 -1.065598 1.126273 1.285773 13 1 0 0.529920 1.226603 -2.121526 14 1 0 -1.065598 1.126273 -1.285773 15 1 0 1.065598 -1.126273 1.285773 16 1 0 -0.529920 -1.226603 2.121526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5780925 4.0182124 2.4600540 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4598626080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.32D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002425 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619195513 A.U. after 9 cycles NFock= 9 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 -0.000393285 0.000433309 0.001162223 2 6 -0.000569264 -0.000937911 0.000018614 3 6 0.000064096 0.000106931 -0.001295241 4 6 -0.000064096 -0.000106931 0.001295241 5 6 0.000569264 0.000937911 -0.000018614 6 6 0.000393285 -0.000433309 -0.001162223 7 1 -0.000279401 0.001038007 -0.000779284 8 1 0.000182304 0.000116580 0.000018447 9 1 -0.000182304 -0.000116580 -0.000018447 10 1 -0.000141892 0.000440655 -0.000003940 11 1 0.000279401 -0.001038007 0.000779284 12 1 0.000141892 -0.000440655 0.000003940 13 1 -0.000487907 0.001186793 0.000340995 14 1 0.000113241 -0.000420211 0.000157878 15 1 -0.000113241 0.000420211 -0.000157878 16 1 0.000487907 -0.001186793 -0.000340995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295241 RMS 0.000598328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001527806 RMS 0.000503658 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00518 0.00816 0.01391 0.01817 0.02018 Eigenvalues --- 0.02044 0.02066 0.02070 0.02250 0.02606 Eigenvalues --- 0.02932 0.03577 0.03662 0.06344 0.06990 Eigenvalues --- 0.08553 0.09066 0.10058 0.11104 0.11589 Eigenvalues --- 0.11952 0.12579 0.15100 0.15111 0.15365 Eigenvalues --- 0.16449 0.18107 0.31759 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37285 0.37429 0.41839 0.43923 Eigenvalues --- 0.43923 0.499321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D30 D11 D26 1 0.26692 0.26692 0.23081 0.23081 0.23081 D15 D24 D10 D25 D9 1 0.23081 0.22903 0.22903 0.22902 0.22902 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9656 Tangent TS vect // Eig F Eigenval 1 R1 0.03524 -0.00524 0.00000 0.01391 2 R2 -0.65697 0.62871 0.00000 0.00816 3 R3 0.00000 0.00000 0.00000 0.00518 4 R4 0.00000 0.00000 -0.00102 0.01817 5 R5 -0.03524 0.00524 0.00000 0.02018 6 R6 0.00000 0.00000 0.00000 0.02044 7 R7 0.65697 -0.62871 0.00107 0.02066 8 R8 0.00000 0.00000 0.00000 0.02070 9 R9 0.00000 0.00000 0.00000 0.02250 10 R10 -0.03524 0.00524 -0.00135 0.02606 11 R11 0.00000 0.00000 0.00000 0.02932 12 R12 0.00000 0.00000 0.00000 0.03577 13 R13 0.03524 -0.00524 0.00000 0.03662 14 R14 0.00000 0.00000 0.00000 0.06344 15 R15 0.00000 0.00000 -0.00095 0.06990 16 R16 0.00000 0.00000 0.00000 0.08553 17 A1 0.07277 -0.07405 0.00000 0.09066 18 A2 -0.00152 -0.02244 -0.00070 0.10058 19 A3 -0.01471 -0.00054 0.00000 0.11104 20 A4 -0.01253 0.02433 -0.00088 0.11589 21 A5 0.00658 0.01643 0.00000 0.11952 22 A6 -0.01688 0.01995 0.00000 0.12579 23 A7 0.00000 0.00000 0.00000 0.15100 24 A8 0.01531 0.00081 0.00000 0.15111 25 A9 -0.01531 -0.00081 0.00000 0.15365 26 A10 -0.07277 0.07405 0.00291 0.16449 27 A11 0.00152 0.02244 0.00000 0.18107 28 A12 0.01471 0.00054 -0.00097 0.31759 29 A13 0.01253 -0.02433 0.00003 0.37225 30 A14 -0.00658 -0.01643 0.00000 0.37230 31 A15 0.01688 -0.01995 0.00000 0.37230 32 A16 -0.07277 0.07405 0.00000 0.37230 33 A17 -0.00658 -0.01643 0.00000 0.37230 34 A18 0.01253 -0.02433 0.00000 0.37230 35 A19 0.01471 0.00054 0.00000 0.37230 36 A20 0.00152 0.02244 0.00000 0.37230 37 A21 0.01688 -0.01995 0.00042 0.37285 38 A22 0.00000 0.00000 0.00005 0.37429 39 A23 -0.01531 -0.00081 0.00000 0.41839 40 A24 0.01531 0.00081 0.00000 0.43923 41 A25 0.07277 -0.07405 0.00000 0.43923 42 A26 0.00658 0.01643 0.00257 0.49932 43 A27 -0.01253 0.02433 0.000001000.00000 44 A28 -0.01471 -0.00054 0.000001000.00000 45 A29 -0.00152 -0.02244 0.000001000.00000 46 A30 -0.01688 0.01995 0.000001000.00000 47 D1 0.06154 -0.05618 0.000001000.00000 48 D2 0.06441 -0.05603 0.000001000.00000 49 D3 0.05700 -0.02914 0.000001000.00000 50 D4 0.05987 -0.02899 0.000001000.00000 51 D5 -0.00865 -0.02815 0.000001000.00000 52 D6 -0.00578 -0.02800 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03873 -0.00532 0.000001000.00000 55 D9 0.08862 -0.13586 0.000001000.00000 56 D10 -0.08862 0.13586 0.000001000.00000 57 D11 -0.04989 0.13054 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03873 0.00532 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04989 -0.13054 0.000001000.00000 62 D16 0.06154 -0.05618 0.000001000.00000 63 D17 0.05700 -0.02914 0.000001000.00000 64 D18 -0.00865 -0.02815 0.000001000.00000 65 D19 0.06441 -0.05603 0.000001000.00000 66 D20 0.05987 -0.02899 0.000001000.00000 67 D21 -0.00578 -0.02800 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03873 -0.00532 0.000001000.00000 70 D24 0.08862 -0.13586 0.000001000.00000 71 D25 -0.08862 0.13586 0.000001000.00000 72 D26 -0.04989 0.13054 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03873 0.00532 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04989 -0.13054 0.000001000.00000 77 D31 -0.06154 0.05618 0.000001000.00000 78 D32 -0.06441 0.05603 0.000001000.00000 79 D33 0.00865 0.02815 0.000001000.00000 80 D34 0.00578 0.02800 0.000001000.00000 81 D35 -0.05700 0.02914 0.000001000.00000 82 D36 -0.05987 0.02899 0.000001000.00000 83 D37 -0.06154 0.05618 0.000001000.00000 84 D38 0.00865 0.02815 0.000001000.00000 85 D39 -0.05700 0.02914 0.000001000.00000 86 D40 -0.06441 0.05603 0.000001000.00000 87 D41 0.00578 0.02800 0.000001000.00000 88 D42 -0.05987 0.02899 0.000001000.00000 RFO step: Lambda0=1.391437290D-02 Lambda=-2.72892997D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01034254 RMS(Int)= 0.00010602 Iteration 2 RMS(Cart)= 0.00009368 RMS(Int)= 0.00004055 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004055 ClnCor: largest displacement from symmetrization is 1.04D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62527 0.00088 0.00000 0.00019 0.00021 2.62548 R2 5.96613 -0.00153 0.00000 -0.02050 -0.02052 5.94561 R3 2.03324 0.00002 0.00000 -0.00005 -0.00005 2.03319 R4 2.02988 -0.00013 0.00000 0.00024 0.00024 2.03012 R5 2.62527 0.00088 0.00000 0.00019 0.00021 2.62548 R6 2.03281 0.00015 0.00000 0.00008 0.00008 2.03289 R7 5.96613 -0.00153 0.00000 -0.02050 -0.02052 5.94561 R8 2.03324 0.00002 0.00000 -0.00005 -0.00005 2.03319 R9 2.02988 -0.00013 0.00000 0.00024 0.00024 2.03012 R10 2.62527 0.00088 0.00000 0.00019 0.00021 2.62548 R11 2.02988 -0.00013 0.00000 0.00024 0.00024 2.03012 R12 2.03324 0.00002 0.00000 -0.00005 -0.00005 2.03319 R13 2.62527 0.00088 0.00000 0.00019 0.00021 2.62548 R14 2.03281 0.00015 0.00000 0.00008 0.00008 2.03289 R15 2.02988 -0.00013 0.00000 0.00024 0.00024 2.03012 R16 2.03324 0.00002 0.00000 -0.00005 -0.00005 2.03319 A1 1.00397 -0.00044 0.00000 0.00577 0.00583 1.00981 A2 2.06829 0.00063 0.00000 0.01041 0.01047 2.07877 A3 2.07778 -0.00026 0.00000 -0.00483 -0.00485 2.07293 A4 2.45942 -0.00046 0.00000 -0.00466 -0.00478 2.45465 A5 1.69243 0.00051 0.00000 -0.00079 -0.00081 1.69162 A6 1.99090 -0.00020 0.00000 -0.00382 -0.00386 1.98703 A7 2.11290 -0.00100 0.00000 -0.01067 -0.01069 2.10221 A8 2.06050 0.00047 0.00000 0.00253 0.00246 2.06295 A9 2.06050 0.00047 0.00000 0.00253 0.00246 2.06295 A10 1.00397 -0.00044 0.00000 0.00577 0.00583 1.00981 A11 2.06829 0.00063 0.00000 0.01041 0.01047 2.07877 A12 2.07778 -0.00026 0.00000 -0.00483 -0.00485 2.07293 A13 2.45942 -0.00046 0.00000 -0.00466 -0.00478 2.45465 A14 1.69243 0.00051 0.00000 -0.00079 -0.00081 1.69162 A15 1.99090 -0.00020 0.00000 -0.00382 -0.00386 1.98703 A16 1.00397 -0.00044 0.00000 0.00577 0.00583 1.00981 A17 1.69243 0.00051 0.00000 -0.00079 -0.00081 1.69162 A18 2.45942 -0.00046 0.00000 -0.00466 -0.00478 2.45465 A19 2.07778 -0.00026 0.00000 -0.00483 -0.00485 2.07293 A20 2.06829 0.00063 0.00000 0.01041 0.01047 2.07877 A21 1.99090 -0.00020 0.00000 -0.00382 -0.00386 1.98703 A22 2.11290 -0.00100 0.00000 -0.01067 -0.01069 2.10221 A23 2.06050 0.00047 0.00000 0.00253 0.00246 2.06295 A24 2.06050 0.00047 0.00000 0.00253 0.00246 2.06295 A25 1.00397 -0.00044 0.00000 0.00577 0.00583 1.00981 A26 1.69243 0.00051 0.00000 -0.00079 -0.00081 1.69162 A27 2.45942 -0.00046 0.00000 -0.00466 -0.00478 2.45465 A28 2.07778 -0.00026 0.00000 -0.00483 -0.00485 2.07293 A29 2.06829 0.00063 0.00000 0.01041 0.01047 2.07877 A30 1.99090 -0.00020 0.00000 -0.00382 -0.00386 1.98703 D1 0.76737 0.00046 0.00000 -0.00732 -0.00734 0.76003 D2 -2.03569 0.00055 0.00000 0.01074 0.01070 -2.02499 D3 3.11548 -0.00038 0.00000 -0.01583 -0.01579 3.09969 D4 0.31242 -0.00029 0.00000 0.00223 0.00225 0.31467 D5 -0.61330 -0.00013 0.00000 -0.01384 -0.01383 -0.62713 D6 2.86683 -0.00004 0.00000 0.00421 0.00421 2.87104 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04485 0.00055 0.00000 0.00662 0.00661 1.05146 D9 -1.45692 0.00078 0.00000 0.02637 0.02634 -1.43058 D10 1.45692 -0.00078 0.00000 -0.02637 -0.02634 1.43058 D11 -0.63982 -0.00023 0.00000 -0.01975 -0.01973 -0.65956 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04485 -0.00055 0.00000 -0.00662 -0.00661 -1.05146 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.63982 0.00023 0.00000 0.01975 0.01973 0.65956 D16 -0.76737 -0.00046 0.00000 0.00732 0.00734 -0.76003 D17 -3.11548 0.00038 0.00000 0.01583 0.01579 -3.09969 D18 0.61330 0.00013 0.00000 0.01384 0.01383 0.62713 D19 2.03569 -0.00055 0.00000 -0.01074 -0.01070 2.02499 D20 -0.31242 0.00029 0.00000 -0.00223 -0.00225 -0.31467 D21 -2.86683 0.00004 0.00000 -0.00421 -0.00421 -2.87104 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04485 -0.00055 0.00000 -0.00662 -0.00661 -1.05146 D24 1.45692 -0.00078 0.00000 -0.02637 -0.02634 1.43058 D25 -1.45692 0.00078 0.00000 0.02637 0.02634 -1.43058 D26 0.63982 0.00023 0.00000 0.01975 0.01973 0.65956 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04485 0.00055 0.00000 0.00662 0.00661 1.05146 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.63982 -0.00023 0.00000 -0.01975 -0.01973 -0.65956 D31 0.76737 0.00046 0.00000 -0.00732 -0.00734 0.76003 D32 -2.03569 0.00055 0.00000 0.01074 0.01070 -2.02499 D33 -0.61330 -0.00013 0.00000 -0.01384 -0.01383 -0.62713 D34 2.86683 -0.00004 0.00000 0.00421 0.00421 2.87104 D35 3.11548 -0.00038 0.00000 -0.01583 -0.01579 3.09969 D36 0.31242 -0.00029 0.00000 0.00223 0.00225 0.31467 D37 -0.76737 -0.00046 0.00000 0.00732 0.00734 -0.76003 D38 0.61330 0.00013 0.00000 0.01384 0.01383 0.62713 D39 -3.11548 0.00038 0.00000 0.01583 0.01579 -3.09969 D40 2.03569 -0.00055 0.00000 -0.01074 -0.01070 2.02499 D41 -2.86683 0.00004 0.00000 -0.00421 -0.00421 -2.87104 D42 -0.31242 0.00029 0.00000 -0.00223 -0.00225 -0.31467 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.039152 0.001800 NO RMS Displacement 0.010339 0.001200 NO Predicted change in Energy=-1.378568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.411246 0.429295 -0.849696 2 6 0 -4.053649 0.238569 0.479225 3 6 0 -4.848840 0.741554 1.501458 4 6 0 -4.164653 2.422651 -1.068540 5 6 0 -4.959843 2.925637 -0.046307 6 6 0 -4.602247 2.734911 1.282614 7 1 0 -3.759840 0.064575 -1.624450 8 1 0 -3.026840 0.006855 0.701108 9 1 0 -5.986653 3.157351 -0.268190 10 1 0 -3.560865 2.754507 1.545767 11 1 0 -5.253653 3.099631 2.057368 12 1 0 -5.452627 0.409699 -1.112849 13 1 0 -4.531522 0.615233 2.521726 14 1 0 -5.915668 0.740116 1.375026 15 1 0 -3.097824 2.424090 -0.942109 16 1 0 -4.481971 2.548973 -2.088808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389346 0.000000 3 C 2.411829 1.389346 0.000000 4 C 2.020438 2.679200 3.146281 0.000000 5 C 2.679200 2.884043 2.679200 1.389346 0.000000 6 C 3.146281 2.679200 2.020438 2.411829 1.389346 7 H 1.075916 2.131208 3.378687 2.456305 3.480836 8 H 2.121327 1.075761 2.121327 3.203490 3.579724 9 H 3.203490 3.579724 3.203490 2.121327 1.075761 10 H 3.444996 2.776741 2.390151 2.703569 2.126293 11 H 4.036256 3.480836 2.456305 3.378687 2.131208 12 H 1.074295 2.126293 2.703569 2.390151 2.776741 13 H 3.378687 2.131208 1.075916 4.036256 3.480836 14 H 2.703569 2.126293 1.074295 3.444996 2.776741 15 H 2.390151 2.776741 3.444996 1.074295 2.126293 16 H 2.456305 3.480836 4.036256 1.075916 2.131208 6 7 8 9 10 6 C 0.000000 7 H 4.036256 0.000000 8 H 3.203490 2.439025 0.000000 9 H 2.121327 4.045170 4.430086 0.000000 10 H 1.074295 4.162403 2.923735 3.055678 0.000000 11 H 1.075916 4.999883 4.045170 2.439025 1.801770 12 H 3.444996 1.801770 3.055678 2.923735 4.018100 13 H 2.456305 4.253175 2.439025 4.045170 2.543849 14 H 2.390151 3.755105 3.055678 2.923735 3.103550 15 H 2.703569 2.543849 2.923735 3.055678 2.552079 16 H 3.378687 2.628561 4.045170 2.439025 3.755105 11 12 13 14 15 11 H 0.000000 12 H 4.162403 0.000000 13 H 2.628561 3.755105 0.000000 14 H 2.543849 2.552079 1.801770 0.000000 15 H 3.755105 3.103550 4.162403 4.018100 0.000000 16 H 4.253175 2.543849 4.999883 4.162403 1.801770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010219 1.205914 2 6 0 0.626769 1.298686 0.000000 3 6 0 0.000000 1.010219 -1.205914 4 6 0 0.000000 -1.010219 1.205914 5 6 0 -0.626769 -1.298686 0.000000 6 6 0 0.000000 -1.010219 -1.205914 7 1 0 0.520941 1.206629 2.126587 8 1 0 1.694969 1.426007 0.000000 9 1 0 -1.694969 -1.426007 0.000000 10 1 0 1.065497 -1.128149 -1.276039 11 1 0 -0.520941 -1.206629 -2.126587 12 1 0 -1.065497 1.128149 1.276039 13 1 0 0.520941 1.206629 -2.126587 14 1 0 -1.065497 1.128149 -1.276039 15 1 0 1.065497 -1.128149 1.276039 16 1 0 -0.520941 -1.206629 2.126587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5938777 4.0284439 2.4696305 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7305039538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.36D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000511 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619314124 A.U. after 9 cycles NFock= 9 Conv=0.26D-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 -0.000616227 0.000058419 0.000002811 2 6 0.000330535 0.000695284 -0.000030822 3 6 -0.000571916 0.000026800 -0.000235265 4 6 0.000571916 -0.000026800 0.000235265 5 6 -0.000330535 -0.000695284 0.000030822 6 6 0.000616227 -0.000058419 -0.000002811 7 1 0.000027943 -0.000136425 0.000070952 8 1 0.000095943 0.000016299 0.000015692 9 1 -0.000095943 -0.000016299 -0.000015692 10 1 -0.000056423 0.000115374 0.000146327 11 1 -0.000027943 0.000136425 -0.000070952 12 1 0.000056423 -0.000115374 -0.000146327 13 1 0.000044793 -0.000148449 -0.000019580 14 1 -0.000004474 -0.000071919 0.000180870 15 1 0.000004474 0.000071919 -0.000180870 16 1 -0.000044793 0.000148449 0.000019580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695284 RMS 0.000249526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298652 RMS 0.000129192 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 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00519 0.00817 0.01311 0.01403 0.02038 Eigenvalues --- 0.02101 0.02118 0.02241 0.02297 0.02967 Eigenvalues --- 0.03062 0.03638 0.03698 0.06284 0.07089 Eigenvalues --- 0.08399 0.08899 0.09863 0.11052 0.11178 Eigenvalues --- 0.11903 0.12554 0.14992 0.15007 0.15502 Eigenvalues --- 0.17499 0.18132 0.31748 0.37221 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37302 0.37430 0.41825 0.43923 Eigenvalues --- 0.43923 0.505641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D11 D30 D15 1 0.26596 0.26596 0.23077 0.23077 0.23077 D26 D10 D24 D9 D25 1 0.23077 0.22868 0.22868 0.22868 0.22868 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9709 Tangent TS vect // Eig F Eigenval 1 R1 0.03462 -0.00548 0.00000 0.01403 2 R2 -0.65666 0.63327 0.00000 0.00817 3 R3 0.00000 0.00000 0.00009 0.01311 4 R4 0.00000 0.00000 0.00000 0.00519 5 R5 -0.03462 0.00548 0.00000 0.02038 6 R6 0.00000 0.00000 0.00000 0.02101 7 R7 0.65666 -0.63327 0.00000 0.02118 8 R8 0.00000 0.00000 0.00007 0.02241 9 R9 0.00000 0.00000 0.00000 0.02297 10 R10 -0.03462 0.00548 0.00000 0.02967 11 R11 0.00000 0.00000 -0.00054 0.03062 12 R12 0.00000 0.00000 0.00000 0.03638 13 R13 0.03462 -0.00548 0.00000 0.03698 14 R14 0.00000 0.00000 0.00000 0.06284 15 R15 0.00000 0.00000 -0.00013 0.07089 16 R16 0.00000 0.00000 0.00000 0.08399 17 A1 0.07283 -0.07464 0.00000 0.08899 18 A2 -0.00059 -0.02036 -0.00016 0.09863 19 A3 -0.01517 0.00040 0.00000 0.11052 20 A4 -0.01369 0.02348 -0.00031 0.11178 21 A5 0.00707 0.01592 0.00000 0.11903 22 A6 -0.01716 0.02000 0.00000 0.12554 23 A7 0.00000 0.00000 0.00000 0.14992 24 A8 0.01598 0.00088 0.00000 0.15007 25 A9 -0.01598 -0.00088 0.00000 0.15502 26 A10 -0.07283 0.07464 0.00092 0.17499 27 A11 0.00059 0.02036 0.00000 0.18132 28 A12 0.01517 -0.00040 -0.00005 0.31748 29 A13 0.01369 -0.02348 0.00008 0.37221 30 A14 -0.00707 -0.01592 0.00000 0.37230 31 A15 0.01716 -0.02000 0.00000 0.37230 32 A16 -0.07283 0.07464 0.00000 0.37230 33 A17 -0.00707 -0.01592 0.00000 0.37230 34 A18 0.01369 -0.02348 0.00000 0.37230 35 A19 0.01517 -0.00040 0.00000 0.37230 36 A20 0.00059 0.02036 0.00000 0.37230 37 A21 0.01716 -0.02000 0.00013 0.37302 38 A22 0.00000 0.00000 -0.00002 0.37430 39 A23 -0.01598 -0.00088 0.00000 0.41825 40 A24 0.01598 0.00088 0.00000 0.43923 41 A25 0.07283 -0.07464 0.00000 0.43923 42 A26 0.00707 0.01592 0.00040 0.50564 43 A27 -0.01369 0.02348 0.000001000.00000 44 A28 -0.01517 0.00040 0.000001000.00000 45 A29 -0.00059 -0.02036 0.000001000.00000 46 A30 -0.01716 0.02000 0.000001000.00000 47 D1 0.06148 -0.05666 0.000001000.00000 48 D2 0.06467 -0.05648 0.000001000.00000 49 D3 0.05749 -0.03426 0.000001000.00000 50 D4 0.06068 -0.03408 0.000001000.00000 51 D5 -0.00854 -0.02762 0.000001000.00000 52 D6 -0.00535 -0.02744 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03882 -0.00644 0.000001000.00000 55 D9 0.08858 -0.12960 0.000001000.00000 56 D10 -0.08858 0.12960 0.000001000.00000 57 D11 -0.04976 0.12316 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03882 0.00644 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04976 -0.12316 0.000001000.00000 62 D16 0.06148 -0.05666 0.000001000.00000 63 D17 0.05749 -0.03426 0.000001000.00000 64 D18 -0.00854 -0.02762 0.000001000.00000 65 D19 0.06467 -0.05648 0.000001000.00000 66 D20 0.06068 -0.03408 0.000001000.00000 67 D21 -0.00535 -0.02744 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03882 -0.00644 0.000001000.00000 70 D24 0.08858 -0.12960 0.000001000.00000 71 D25 -0.08858 0.12960 0.000001000.00000 72 D26 -0.04976 0.12316 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03882 0.00644 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04976 -0.12316 0.000001000.00000 77 D31 -0.06148 0.05666 0.000001000.00000 78 D32 -0.06467 0.05648 0.000001000.00000 79 D33 0.00854 0.02762 0.000001000.00000 80 D34 0.00535 0.02744 0.000001000.00000 81 D35 -0.05749 0.03426 0.000001000.00000 82 D36 -0.06068 0.03408 0.000001000.00000 83 D37 -0.06148 0.05666 0.000001000.00000 84 D38 0.00854 0.02762 0.000001000.00000 85 D39 -0.05749 0.03426 0.000001000.00000 86 D40 -0.06467 0.05648 0.000001000.00000 87 D41 0.00535 0.02744 0.000001000.00000 88 D42 -0.06068 0.03408 0.000001000.00000 RFO step: Lambda0=1.402594094D-02 Lambda=-1.68222574D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206603 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 ClnCor: largest displacement from symmetrization is 2.03D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62548 0.00008 0.00000 -0.00056 -0.00056 2.62492 R2 5.94561 -0.00015 0.00000 0.00014 0.00015 5.94576 R3 2.03319 0.00001 0.00000 0.00000 0.00000 2.03318 R4 2.03012 -0.00002 0.00000 -0.00011 -0.00011 2.03002 R5 2.62548 0.00008 0.00000 -0.00056 -0.00056 2.62492 R6 2.03289 0.00009 0.00000 0.00022 0.00022 2.03312 R7 5.94561 -0.00015 0.00000 0.00014 0.00015 5.94576 R8 2.03319 0.00001 0.00000 0.00000 0.00000 2.03318 R9 2.03012 -0.00002 0.00000 -0.00011 -0.00011 2.03002 R10 2.62548 0.00008 0.00000 -0.00056 -0.00056 2.62492 R11 2.03012 -0.00002 0.00000 -0.00011 -0.00011 2.03002 R12 2.03319 0.00001 0.00000 0.00000 0.00000 2.03318 R13 2.62548 0.00008 0.00000 -0.00056 -0.00056 2.62492 R14 2.03289 0.00009 0.00000 0.00022 0.00022 2.03312 R15 2.03012 -0.00002 0.00000 -0.00011 -0.00011 2.03002 R16 2.03319 0.00001 0.00000 0.00000 0.00000 2.03318 A1 1.00981 -0.00021 0.00000 -0.00193 -0.00193 1.00788 A2 2.07877 0.00005 0.00000 -0.00147 -0.00147 2.07730 A3 2.07293 0.00011 0.00000 0.00155 0.00155 2.07447 A4 2.45465 -0.00009 0.00000 -0.00008 -0.00009 2.45456 A5 1.69162 0.00029 0.00000 0.00164 0.00164 1.69326 A6 1.98703 -0.00014 0.00000 0.00000 0.00000 1.98703 A7 2.10221 -0.00005 0.00000 0.00031 0.00031 2.10252 A8 2.06295 0.00005 0.00000 0.00019 0.00019 2.06315 A9 2.06295 0.00005 0.00000 0.00019 0.00019 2.06315 A10 1.00981 -0.00021 0.00000 -0.00193 -0.00193 1.00788 A11 2.07877 0.00005 0.00000 -0.00147 -0.00147 2.07730 A12 2.07293 0.00011 0.00000 0.00155 0.00155 2.07447 A13 2.45465 -0.00009 0.00000 -0.00008 -0.00009 2.45456 A14 1.69162 0.00029 0.00000 0.00164 0.00164 1.69326 A15 1.98703 -0.00014 0.00000 0.00000 0.00000 1.98703 A16 1.00981 -0.00021 0.00000 -0.00193 -0.00193 1.00788 A17 1.69162 0.00029 0.00000 0.00164 0.00164 1.69326 A18 2.45465 -0.00009 0.00000 -0.00008 -0.00009 2.45456 A19 2.07293 0.00011 0.00000 0.00155 0.00155 2.07447 A20 2.07877 0.00005 0.00000 -0.00147 -0.00147 2.07730 A21 1.98703 -0.00014 0.00000 0.00000 0.00000 1.98703 A22 2.10221 -0.00005 0.00000 0.00031 0.00031 2.10252 A23 2.06295 0.00005 0.00000 0.00019 0.00019 2.06315 A24 2.06295 0.00005 0.00000 0.00019 0.00019 2.06315 A25 1.00981 -0.00021 0.00000 -0.00193 -0.00193 1.00788 A26 1.69162 0.00029 0.00000 0.00164 0.00164 1.69326 A27 2.45465 -0.00009 0.00000 -0.00008 -0.00009 2.45456 A28 2.07293 0.00011 0.00000 0.00155 0.00155 2.07447 A29 2.07877 0.00005 0.00000 -0.00147 -0.00147 2.07730 A30 1.98703 -0.00014 0.00000 0.00000 0.00000 1.98703 D1 0.76003 0.00030 0.00000 0.00386 0.00386 0.76389 D2 -2.02499 0.00012 0.00000 0.00164 0.00163 -2.02335 D3 3.09969 0.00014 0.00000 0.00393 0.00393 3.10362 D4 0.31467 -0.00004 0.00000 0.00171 0.00171 0.31638 D5 -0.62713 0.00013 0.00000 0.00408 0.00408 -0.62305 D6 2.87104 -0.00004 0.00000 0.00185 0.00186 2.87289 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.05146 0.00001 0.00000 -0.00121 -0.00121 1.05025 D9 -1.43058 -0.00012 0.00000 -0.00458 -0.00458 -1.43515 D10 1.43058 0.00012 0.00000 0.00458 0.00458 1.43515 D11 -0.65956 0.00013 0.00000 0.00337 0.00337 -0.65619 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05146 -0.00001 0.00000 0.00121 0.00121 -1.05025 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65956 -0.00013 0.00000 -0.00337 -0.00337 0.65619 D16 -0.76003 -0.00030 0.00000 -0.00386 -0.00386 -0.76389 D17 -3.09969 -0.00014 0.00000 -0.00393 -0.00393 -3.10362 D18 0.62713 -0.00013 0.00000 -0.00408 -0.00408 0.62305 D19 2.02499 -0.00012 0.00000 -0.00164 -0.00163 2.02335 D20 -0.31467 0.00004 0.00000 -0.00171 -0.00171 -0.31638 D21 -2.87104 0.00004 0.00000 -0.00186 -0.00186 -2.87289 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05146 -0.00001 0.00000 0.00121 0.00121 -1.05025 D24 1.43058 0.00012 0.00000 0.00458 0.00458 1.43515 D25 -1.43058 -0.00012 0.00000 -0.00458 -0.00458 -1.43515 D26 0.65956 -0.00013 0.00000 -0.00337 -0.00337 0.65619 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 1.05146 0.00001 0.00000 -0.00121 -0.00121 1.05025 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65956 0.00013 0.00000 0.00337 0.00337 -0.65619 D31 0.76003 0.00030 0.00000 0.00386 0.00386 0.76389 D32 -2.02499 0.00012 0.00000 0.00164 0.00163 -2.02335 D33 -0.62713 0.00013 0.00000 0.00408 0.00408 -0.62305 D34 2.87104 -0.00004 0.00000 0.00186 0.00186 2.87289 D35 3.09969 0.00014 0.00000 0.00393 0.00393 3.10362 D36 0.31467 -0.00004 0.00000 0.00171 0.00171 0.31638 D37 -0.76003 -0.00030 0.00000 -0.00386 -0.00386 -0.76389 D38 0.62713 -0.00013 0.00000 -0.00408 -0.00408 0.62305 D39 -3.09969 -0.00014 0.00000 -0.00393 -0.00393 -3.10362 D40 2.02499 -0.00012 0.00000 -0.00164 -0.00163 2.02335 D41 -2.87104 0.00004 0.00000 -0.00185 -0.00186 -2.87289 D42 -0.31467 0.00004 0.00000 -0.00171 -0.00171 -0.31638 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.009263 0.001800 NO RMS Displacement 0.002066 0.001200 NO Predicted change in Energy=-8.409371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.412791 0.429232 -0.849821 2 6 0 -4.053942 0.241146 0.478828 3 6 0 -4.850331 0.741452 1.501040 4 6 0 -4.163162 2.422754 -1.068122 5 6 0 -4.959551 2.923060 -0.045911 6 6 0 -4.600702 2.734974 1.282739 7 1 0 -3.760993 0.062759 -1.623416 8 1 0 -3.026447 0.011756 0.700530 9 1 0 -5.987045 3.152450 -0.267612 10 1 0 -3.559520 2.755018 1.546420 11 1 0 -5.252499 3.101447 2.056334 12 1 0 -5.453973 0.409188 -1.113502 13 1 0 -4.532319 0.613162 2.520845 14 1 0 -5.917180 0.739724 1.375268 15 1 0 -3.096312 2.424482 -0.942350 16 1 0 -4.481173 2.551044 -2.087927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389050 0.000000 3 C 2.411529 1.389050 0.000000 4 C 2.020915 2.676639 3.146358 0.000000 5 C 2.676639 2.878914 2.676639 1.389050 0.000000 6 C 3.146358 2.676639 2.020915 2.411529 1.389050 7 H 1.075914 2.130041 3.377796 2.457573 3.479424 8 H 2.121279 1.075879 2.121279 3.198931 3.573479 9 H 3.198931 3.573479 3.198931 2.121279 1.075879 10 H 3.446640 2.775564 2.392216 2.703815 2.126933 11 H 4.036283 3.479424 2.457573 3.377796 2.130041 12 H 1.074239 2.126933 2.703815 2.392216 2.775564 13 H 3.377796 2.130041 1.075914 4.036283 3.479424 14 H 2.703815 2.126933 1.074239 3.446640 2.775564 15 H 2.392216 2.775564 3.446640 1.074239 2.126933 16 H 2.457573 3.479424 4.036283 1.075914 2.130041 6 7 8 9 10 6 C 0.000000 7 H 4.036283 0.000000 8 H 3.198931 2.437803 0.000000 9 H 2.121279 4.042240 4.423391 0.000000 10 H 1.074239 4.163738 2.919791 3.056394 0.000000 11 H 1.075914 4.999878 4.042240 2.437803 1.801723 12 H 3.446640 1.801723 3.056394 2.919791 4.020828 13 H 2.457573 4.251210 2.437803 4.042240 2.546250 14 H 2.392216 3.754934 3.056394 2.919791 3.106327 15 H 2.703815 2.546250 2.919791 3.056394 2.552997 16 H 3.377796 2.631728 4.042240 2.437803 3.754934 11 12 13 14 15 11 H 0.000000 12 H 4.163738 0.000000 13 H 2.631728 3.754934 0.000000 14 H 2.546250 2.552997 1.801723 0.000000 15 H 3.754934 3.106327 4.163738 4.020828 0.000000 16 H 4.251210 2.546250 4.999878 4.163738 1.801723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010458 1.205764 2 6 0 0.628107 1.295190 0.000000 3 6 0 0.000000 1.010458 -1.205764 4 6 0 0.000000 -1.010458 1.205764 5 6 0 -0.628107 -1.295190 0.000000 6 6 0 0.000000 -1.010458 -1.205764 7 1 0 0.522021 1.207887 2.125605 8 1 0 1.696896 1.418500 0.000000 9 1 0 -1.696896 -1.418500 0.000000 10 1 0 1.065181 -1.130356 -1.276498 11 1 0 -0.522021 -1.207887 -2.125605 12 1 0 -1.065181 1.130356 1.276498 13 1 0 0.522021 1.207887 -2.125605 14 1 0 -1.065181 1.130356 -1.276498 15 1 0 1.065181 -1.130356 1.276498 16 1 0 -0.522021 -1.207887 2.125605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5928188 4.0332637 2.4724601 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7836014538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.36D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000604 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619321657 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 -0.000012681 0.000062906 -0.000127122 2 6 0.000040558 -0.000075107 0.000017524 3 6 -0.000053859 0.000092291 0.000094126 4 6 0.000053859 -0.000092291 -0.000094126 5 6 -0.000040558 0.000075107 -0.000017524 6 6 0.000012681 -0.000062906 0.000127122 7 1 0.000009963 0.000005653 -0.000058044 8 1 -0.000038753 -0.000040702 -0.000001807 9 1 0.000038753 0.000040702 0.000001807 10 1 -0.000023817 0.000070673 0.000041845 11 1 -0.000009963 -0.000005653 0.000058044 12 1 0.000023817 -0.000070673 -0.000041845 13 1 -0.000010960 0.000020583 0.000054374 14 1 0.000004126 -0.000056622 0.000063952 15 1 -0.000004126 0.000056622 -0.000063952 16 1 0.000010960 -0.000020583 -0.000054374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127122 RMS 0.000055128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135726 RMS 0.000044030 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00519 0.00818 0.01401 0.01805 0.02036 Eigenvalues --- 0.02092 0.02110 0.02172 0.02288 0.02964 Eigenvalues --- 0.03162 0.03624 0.03691 0.06289 0.07297 Eigenvalues --- 0.08435 0.08933 0.10049 0.10686 0.11061 Eigenvalues --- 0.11912 0.12555 0.15003 0.15018 0.15457 Eigenvalues --- 0.17408 0.18115 0.31513 0.37213 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37301 0.37449 0.41816 0.43923 Eigenvalues --- 0.43923 0.509371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D26 D15 D30 1 0.26603 0.26603 0.23074 0.23074 0.23074 D11 D25 D9 D24 D10 1 0.23074 0.22872 0.22872 0.22872 0.22872 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9703 Tangent TS vect // Eig F Eigenval 1 R1 0.03471 -0.00543 0.00000 0.01401 2 R2 -0.65659 0.63265 0.00000 0.00818 3 R3 0.00000 0.00000 0.00000 0.00519 4 R4 0.00000 0.00000 -0.00006 0.01805 5 R5 -0.03471 0.00543 0.00000 0.02036 6 R6 0.00000 0.00000 0.00000 0.02092 7 R7 0.65659 -0.63265 0.00000 0.02110 8 R8 0.00000 0.00000 0.00003 0.02172 9 R9 0.00000 0.00000 0.00000 0.02288 10 R10 -0.03471 0.00543 0.00000 0.02964 11 R11 0.00000 0.00000 -0.00003 0.03162 12 R12 0.00000 0.00000 0.00000 0.03624 13 R13 0.03471 -0.00543 0.00000 0.03691 14 R14 0.00000 0.00000 0.00000 0.06289 15 R15 0.00000 0.00000 0.00020 0.07297 16 R16 0.00000 0.00000 0.00000 0.08435 17 A1 0.07274 -0.07450 0.00000 0.08933 18 A2 -0.00067 -0.02063 0.00011 0.10049 19 A3 -0.01509 0.00028 -0.00017 0.10686 20 A4 -0.01368 0.02362 0.00000 0.11061 21 A5 0.00715 0.01593 0.00000 0.11912 22 A6 -0.01710 0.01995 0.00000 0.12555 23 A7 0.00000 0.00000 0.00000 0.15003 24 A8 0.01583 0.00088 0.00000 0.15018 25 A9 -0.01583 -0.00088 0.00000 0.15457 26 A10 -0.07274 0.07450 -0.00001 0.17408 27 A11 0.00067 0.02063 0.00000 0.18115 28 A12 0.01509 -0.00028 -0.00003 0.31513 29 A13 0.01368 -0.02362 0.00002 0.37213 30 A14 -0.00715 -0.01593 0.00000 0.37230 31 A15 0.01710 -0.01995 0.00000 0.37230 32 A16 -0.07274 0.07450 0.00000 0.37230 33 A17 -0.00715 -0.01593 0.00000 0.37230 34 A18 0.01368 -0.02362 0.00000 0.37230 35 A19 0.01509 -0.00028 0.00000 0.37230 36 A20 0.00067 0.02063 0.00000 0.37230 37 A21 0.01710 -0.01995 -0.00002 0.37301 38 A22 0.00000 0.00000 0.00009 0.37449 39 A23 -0.01583 -0.00088 0.00000 0.41816 40 A24 0.01583 0.00088 0.00000 0.43923 41 A25 0.07274 -0.07450 0.00000 0.43923 42 A26 0.00715 0.01593 0.00028 0.50937 43 A27 -0.01368 0.02362 0.000001000.00000 44 A28 -0.01509 0.00028 0.000001000.00000 45 A29 -0.00067 -0.02063 0.000001000.00000 46 A30 -0.01710 0.01995 0.000001000.00000 47 D1 0.06181 -0.05689 0.000001000.00000 48 D2 0.06495 -0.05672 0.000001000.00000 49 D3 0.05745 -0.03368 0.000001000.00000 50 D4 0.06060 -0.03351 0.000001000.00000 51 D5 -0.00848 -0.02790 0.000001000.00000 52 D6 -0.00534 -0.02772 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03884 -0.00625 0.000001000.00000 55 D9 0.08856 -0.13030 0.000001000.00000 56 D10 -0.08856 0.13030 0.000001000.00000 57 D11 -0.04972 0.12404 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03884 0.00625 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04972 -0.12404 0.000001000.00000 62 D16 0.06181 -0.05689 0.000001000.00000 63 D17 0.05745 -0.03368 0.000001000.00000 64 D18 -0.00848 -0.02790 0.000001000.00000 65 D19 0.06495 -0.05672 0.000001000.00000 66 D20 0.06060 -0.03351 0.000001000.00000 67 D21 -0.00534 -0.02772 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03884 -0.00625 0.000001000.00000 70 D24 0.08856 -0.13030 0.000001000.00000 71 D25 -0.08856 0.13030 0.000001000.00000 72 D26 -0.04972 0.12404 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03884 0.00625 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04972 -0.12404 0.000001000.00000 77 D31 -0.06181 0.05689 0.000001000.00000 78 D32 -0.06495 0.05672 0.000001000.00000 79 D33 0.00848 0.02790 0.000001000.00000 80 D34 0.00534 0.02772 0.000001000.00000 81 D35 -0.05745 0.03368 0.000001000.00000 82 D36 -0.06060 0.03351 0.000001000.00000 83 D37 -0.06181 0.05689 0.000001000.00000 84 D38 0.00848 0.02790 0.000001000.00000 85 D39 -0.05745 0.03368 0.000001000.00000 86 D40 -0.06495 0.05672 0.000001000.00000 87 D41 0.00534 0.02772 0.000001000.00000 88 D42 -0.06060 0.03351 0.000001000.00000 RFO step: Lambda0=1.400525289D-02 Lambda=-1.35005805D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061279 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 8.44D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62492 0.00014 0.00000 0.00054 0.00054 2.62547 R2 5.94576 0.00009 0.00000 0.00105 0.00105 5.94680 R3 2.03318 0.00005 0.00000 0.00012 0.00012 2.03330 R4 2.03002 -0.00001 0.00000 -0.00002 -0.00002 2.03000 R5 2.62492 0.00014 0.00000 0.00054 0.00054 2.62547 R6 2.03312 -0.00003 0.00000 -0.00006 -0.00006 2.03305 R7 5.94576 0.00009 0.00000 0.00105 0.00105 5.94680 R8 2.03318 0.00005 0.00000 0.00012 0.00012 2.03330 R9 2.03002 -0.00001 0.00000 -0.00002 -0.00002 2.03000 R10 2.62492 0.00014 0.00000 0.00054 0.00054 2.62547 R11 2.03002 -0.00001 0.00000 -0.00002 -0.00002 2.03000 R12 2.03318 0.00005 0.00000 0.00012 0.00012 2.03330 R13 2.62492 0.00014 0.00000 0.00054 0.00054 2.62547 R14 2.03312 -0.00003 0.00000 -0.00006 -0.00006 2.03305 R15 2.03002 -0.00001 0.00000 -0.00002 -0.00002 2.03000 R16 2.03318 0.00005 0.00000 0.00012 0.00012 2.03330 A1 1.00788 -0.00006 0.00000 -0.00013 -0.00013 1.00774 A2 2.07730 0.00004 0.00000 -0.00003 -0.00003 2.07727 A3 2.07447 0.00001 0.00000 0.00001 0.00001 2.07449 A4 2.45456 0.00001 0.00000 0.00008 0.00008 2.45464 A5 1.69326 0.00005 0.00000 0.00058 0.00058 1.69383 A6 1.98703 -0.00005 0.00000 -0.00034 -0.00034 1.98669 A7 2.10252 0.00004 0.00000 0.00056 0.00056 2.10309 A8 2.06315 -0.00002 0.00000 -0.00026 -0.00026 2.06289 A9 2.06315 -0.00002 0.00000 -0.00026 -0.00026 2.06289 A10 1.00788 -0.00006 0.00000 -0.00014 -0.00013 1.00774 A11 2.07730 0.00004 0.00000 -0.00003 -0.00003 2.07727 A12 2.07447 0.00001 0.00000 0.00001 0.00001 2.07449 A13 2.45456 0.00001 0.00000 0.00008 0.00008 2.45464 A14 1.69326 0.00005 0.00000 0.00058 0.00058 1.69383 A15 1.98703 -0.00005 0.00000 -0.00034 -0.00034 1.98669 A16 1.00788 -0.00006 0.00000 -0.00014 -0.00013 1.00774 A17 1.69326 0.00005 0.00000 0.00058 0.00058 1.69383 A18 2.45456 0.00001 0.00000 0.00008 0.00008 2.45464 A19 2.07447 0.00001 0.00000 0.00001 0.00001 2.07449 A20 2.07730 0.00004 0.00000 -0.00003 -0.00003 2.07727 A21 1.98703 -0.00005 0.00000 -0.00034 -0.00034 1.98669 A22 2.10252 0.00004 0.00000 0.00056 0.00056 2.10309 A23 2.06315 -0.00002 0.00000 -0.00026 -0.00026 2.06289 A24 2.06315 -0.00002 0.00000 -0.00026 -0.00026 2.06289 A25 1.00788 -0.00006 0.00000 -0.00013 -0.00013 1.00774 A26 1.69326 0.00005 0.00000 0.00058 0.00058 1.69383 A27 2.45456 0.00001 0.00000 0.00008 0.00008 2.45464 A28 2.07447 0.00001 0.00000 0.00001 0.00001 2.07449 A29 2.07730 0.00004 0.00000 -0.00003 -0.00003 2.07727 A30 1.98703 -0.00005 0.00000 -0.00034 -0.00034 1.98669 D1 0.76389 -0.00003 0.00000 -0.00051 -0.00051 0.76338 D2 -2.02335 -0.00001 0.00000 -0.00062 -0.00062 -2.02398 D3 3.10362 -0.00004 0.00000 -0.00043 -0.00043 3.10319 D4 0.31638 -0.00002 0.00000 -0.00054 -0.00054 0.31584 D5 -0.62305 -0.00005 0.00000 -0.00120 -0.00120 -0.62425 D6 2.87289 -0.00002 0.00000 -0.00131 -0.00131 2.87158 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05025 0.00001 0.00000 0.00033 0.00033 1.05059 D9 -1.43515 0.00000 0.00000 -0.00024 -0.00024 -1.43539 D10 1.43515 0.00000 0.00000 0.00024 0.00024 1.43539 D11 -0.65619 0.00001 0.00000 0.00057 0.00057 -0.65561 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05025 -0.00001 0.00000 -0.00033 -0.00033 -1.05059 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65619 -0.00001 0.00000 -0.00057 -0.00057 0.65561 D16 -0.76389 0.00003 0.00000 0.00051 0.00051 -0.76338 D17 -3.10362 0.00004 0.00000 0.00043 0.00043 -3.10319 D18 0.62305 0.00005 0.00000 0.00120 0.00120 0.62425 D19 2.02335 0.00001 0.00000 0.00062 0.00062 2.02398 D20 -0.31638 0.00002 0.00000 0.00054 0.00054 -0.31584 D21 -2.87289 0.00002 0.00000 0.00131 0.00131 -2.87158 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05025 -0.00001 0.00000 -0.00033 -0.00033 -1.05059 D24 1.43515 0.00000 0.00000 0.00024 0.00024 1.43539 D25 -1.43515 0.00000 0.00000 -0.00024 -0.00024 -1.43539 D26 0.65619 -0.00001 0.00000 -0.00057 -0.00057 0.65561 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05025 0.00001 0.00000 0.00033 0.00033 1.05059 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65619 0.00001 0.00000 0.00057 0.00057 -0.65561 D31 0.76389 -0.00003 0.00000 -0.00051 -0.00051 0.76338 D32 -2.02335 -0.00001 0.00000 -0.00062 -0.00062 -2.02398 D33 -0.62305 -0.00005 0.00000 -0.00120 -0.00120 -0.62425 D34 2.87289 -0.00002 0.00000 -0.00131 -0.00131 2.87158 D35 3.10362 -0.00004 0.00000 -0.00043 -0.00043 3.10319 D36 0.31638 -0.00002 0.00000 -0.00054 -0.00054 0.31584 D37 -0.76389 0.00003 0.00000 0.00051 0.00051 -0.76338 D38 0.62305 0.00005 0.00000 0.00120 0.00120 0.62425 D39 -3.10362 0.00004 0.00000 0.00043 0.00043 -3.10319 D40 2.02335 0.00001 0.00000 0.00062 0.00062 2.02398 D41 -2.87289 0.00002 0.00000 0.00131 0.00131 -2.87158 D42 -0.31638 0.00002 0.00000 0.00054 0.00054 -0.31584 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002063 0.001800 NO RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-6.750764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.412568 0.429258 -0.850239 2 6 0 -4.054190 0.240954 0.478808 3 6 0 -4.850269 0.741593 1.501488 4 6 0 -4.163223 2.422613 -1.068571 5 6 0 -4.959302 2.923252 -0.045890 6 6 0 -4.600924 2.734948 1.283157 7 1 0 -3.760492 0.062684 -1.623638 8 1 0 -3.026901 0.010858 0.700565 9 1 0 -5.986592 3.153348 -0.267647 10 1 0 -3.559893 2.755471 1.547359 11 1 0 -5.253000 3.101522 2.056556 12 1 0 -5.453600 0.408735 -1.114441 13 1 0 -4.531933 0.613169 2.521241 14 1 0 -5.917186 0.739540 1.376360 15 1 0 -3.096307 2.424665 -0.943442 16 1 0 -4.481560 2.551037 -2.088323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389337 0.000000 3 C 2.412417 1.389337 0.000000 4 C 2.020719 2.676921 3.146913 0.000000 5 C 2.676921 2.879107 2.676921 1.389337 0.000000 6 C 3.146913 2.676921 2.020719 2.412417 1.389337 7 H 1.075977 2.130332 3.378601 2.457551 3.479840 8 H 2.121350 1.075846 2.121350 3.199630 3.573991 9 H 3.199630 3.573991 3.199630 2.121350 1.075846 10 H 3.447724 2.776496 2.392255 2.705160 2.127191 11 H 4.036927 3.479840 2.457551 3.378601 2.130332 12 H 1.074230 2.127191 2.705160 2.392255 2.776496 13 H 3.378601 2.130332 1.075977 4.036927 3.479840 14 H 2.705160 2.127191 1.074230 3.447724 2.776496 15 H 2.392255 2.776496 3.447724 1.074230 2.127191 16 H 2.457551 3.479840 4.036927 1.075977 2.130332 6 7 8 9 10 6 C 0.000000 7 H 4.036927 0.000000 8 H 3.199630 2.437778 0.000000 9 H 2.121350 4.043073 4.424077 0.000000 10 H 1.074230 4.164921 2.921309 3.056374 0.000000 11 H 1.075977 5.000595 4.043073 2.437778 1.801568 12 H 3.447724 1.801568 3.056374 2.921309 4.022248 13 H 2.457551 4.251844 2.437778 4.043073 2.546128 14 H 2.392255 3.756254 3.056374 2.921309 3.106453 15 H 2.705160 2.546128 2.921309 3.056374 2.555080 16 H 3.378601 2.632066 4.043073 2.437778 3.756254 11 12 13 14 15 11 H 0.000000 12 H 4.164921 0.000000 13 H 2.632066 3.756254 0.000000 14 H 2.546128 2.555080 1.801568 0.000000 15 H 3.756254 3.106453 4.164921 4.022248 0.000000 16 H 4.251844 2.546128 5.000595 4.164921 1.801568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010360 1.206209 2 6 0 0.627709 1.295491 0.000000 3 6 0 0.000000 1.010360 -1.206209 4 6 0 0.000000 -1.010360 1.206209 5 6 0 -0.627709 -1.295491 0.000000 6 6 0 0.000000 -1.010360 -1.206209 7 1 0 0.522316 1.207944 2.125922 8 1 0 1.696364 1.419669 0.000000 9 1 0 -1.696364 -1.419669 0.000000 10 1 0 1.065103 -1.130516 -1.277540 11 1 0 -0.522316 -1.207944 -2.125922 12 1 0 -1.065103 1.130516 1.277540 13 1 0 0.522316 1.207944 -2.125922 14 1 0 -1.065103 1.130516 -1.277540 15 1 0 1.065103 -1.130516 1.277540 16 1 0 -0.522316 -1.207944 2.125922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904677 4.0331721 2.4714732 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7512557133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000077 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619322342 A.U. after 8 cycles NFock= 8 Conv=0.12D-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 -0.000018598 0.000035900 0.000107612 2 6 -0.000048377 0.000008402 -0.000010120 3 6 0.000022380 0.000006658 -0.000112561 4 6 -0.000022380 -0.000006658 0.000112561 5 6 0.000048377 -0.000008402 0.000010120 6 6 0.000018598 -0.000035900 -0.000107612 7 1 0.000010058 0.000011741 0.000000573 8 1 -0.000001178 -0.000010652 0.000001196 9 1 0.000001178 0.000010652 -0.000001196 10 1 -0.000002427 0.000025875 0.000025530 11 1 -0.000010058 -0.000011741 -0.000000573 12 1 0.000002427 -0.000025875 -0.000025530 13 1 0.000010150 0.000011675 0.000000078 14 1 -0.000007979 -0.000018449 0.000030384 15 1 0.000007979 0.000018449 -0.000030384 16 1 -0.000010150 -0.000011675 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112561 RMS 0.000036625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056717 RMS 0.000016906 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 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00519 0.00817 0.01325 0.01400 0.02035 Eigenvalues --- 0.02083 0.02091 0.02109 0.02287 0.02963 Eigenvalues --- 0.03296 0.03624 0.03693 0.06291 0.07153 Eigenvalues --- 0.08437 0.08935 0.09820 0.10842 0.11059 Eigenvalues --- 0.11911 0.12553 0.15005 0.15019 0.15459 Eigenvalues --- 0.17470 0.18117 0.31568 0.37201 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37299 0.37456 0.41819 0.43923 Eigenvalues --- 0.43923 0.518971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D11 D30 D15 1 0.26605 0.26605 0.23074 0.23074 0.23074 D26 D10 D24 D9 D25 1 0.23074 0.22873 0.22873 0.22873 0.22873 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9701 Tangent TS vect // Eig F Eigenval 1 R1 0.03472 -0.00543 0.00000 0.01400 2 R2 -0.65664 0.63261 0.00000 0.00817 3 R3 0.00000 0.00000 0.00004 0.01325 4 R4 0.00000 0.00000 0.00000 0.00519 5 R5 -0.03472 0.00543 0.00000 0.02035 6 R6 0.00000 0.00000 -0.00002 0.02083 7 R7 0.65664 -0.63261 0.00000 0.02091 8 R8 0.00000 0.00000 0.00000 0.02109 9 R9 0.00000 0.00000 0.00000 0.02287 10 R10 -0.03472 0.00543 0.00000 0.02963 11 R11 0.00000 0.00000 0.00003 0.03296 12 R12 0.00000 0.00000 0.00000 0.03624 13 R13 0.03472 -0.00543 0.00000 0.03693 14 R14 0.00000 0.00000 0.00000 0.06291 15 R15 0.00000 0.00000 0.00002 0.07153 16 R16 0.00000 0.00000 0.00000 0.08437 17 A1 0.07272 -0.07447 0.00000 0.08935 18 A2 -0.00067 -0.02067 0.00005 0.09820 19 A3 -0.01513 0.00024 -0.00004 0.10842 20 A4 -0.01362 0.02363 0.00000 0.11059 21 A5 0.00713 0.01594 0.00000 0.11911 22 A6 -0.01711 0.01994 0.00000 0.12553 23 A7 0.00000 0.00000 0.00000 0.15005 24 A8 0.01584 0.00088 0.00000 0.15019 25 A9 -0.01584 -0.00088 0.00000 0.15459 26 A10 -0.07272 0.07447 0.00007 0.17470 27 A11 0.00067 0.02067 0.00000 0.18117 28 A12 0.01513 -0.00024 0.00004 0.31568 29 A13 0.01362 -0.02363 0.00001 0.37201 30 A14 -0.00713 -0.01594 0.00000 0.37230 31 A15 0.01711 -0.01994 0.00000 0.37230 32 A16 -0.07272 0.07447 0.00000 0.37230 33 A17 -0.00713 -0.01594 0.00000 0.37230 34 A18 0.01362 -0.02363 0.00000 0.37230 35 A19 0.01513 -0.00024 0.00000 0.37230 36 A20 0.00067 0.02067 0.00000 0.37230 37 A21 0.01711 -0.01994 0.00000 0.37299 38 A22 0.00000 0.00000 0.00000 0.37456 39 A23 -0.01584 -0.00088 0.00000 0.41819 40 A24 0.01584 0.00088 0.00000 0.43923 41 A25 0.07272 -0.07447 0.00000 0.43923 42 A26 0.00713 0.01594 -0.00011 0.51897 43 A27 -0.01362 0.02363 0.000001000.00000 44 A28 -0.01513 0.00024 0.000001000.00000 45 A29 -0.00067 -0.02067 0.000001000.00000 46 A30 -0.01711 0.01994 0.000001000.00000 47 D1 0.06174 -0.05681 0.000001000.00000 48 D2 0.06488 -0.05664 0.000001000.00000 49 D3 0.05743 -0.03355 0.000001000.00000 50 D4 0.06057 -0.03337 0.000001000.00000 51 D5 -0.00850 -0.02791 0.000001000.00000 52 D6 -0.00536 -0.02774 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03881 -0.00614 0.000001000.00000 55 D9 0.08854 -0.13037 0.000001000.00000 56 D10 -0.08854 0.13037 0.000001000.00000 57 D11 -0.04973 0.12423 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03881 0.00614 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04973 -0.12423 0.000001000.00000 62 D16 0.06174 -0.05681 0.000001000.00000 63 D17 0.05743 -0.03355 0.000001000.00000 64 D18 -0.00850 -0.02791 0.000001000.00000 65 D19 0.06488 -0.05664 0.000001000.00000 66 D20 0.06057 -0.03337 0.000001000.00000 67 D21 -0.00536 -0.02774 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03881 -0.00614 0.000001000.00000 70 D24 0.08854 -0.13037 0.000001000.00000 71 D25 -0.08854 0.13037 0.000001000.00000 72 D26 -0.04973 0.12423 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03881 0.00614 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04973 -0.12423 0.000001000.00000 77 D31 -0.06174 0.05681 0.000001000.00000 78 D32 -0.06488 0.05664 0.000001000.00000 79 D33 0.00850 0.02791 0.000001000.00000 80 D34 0.00536 0.02774 0.000001000.00000 81 D35 -0.05743 0.03355 0.000001000.00000 82 D36 -0.06057 0.03337 0.000001000.00000 83 D37 -0.06174 0.05681 0.000001000.00000 84 D38 0.00850 0.02791 0.000001000.00000 85 D39 -0.05743 0.03355 0.000001000.00000 86 D40 -0.06488 0.05664 0.000001000.00000 87 D41 0.00536 0.02774 0.000001000.00000 88 D42 -0.06057 0.03337 0.000001000.00000 RFO step: Lambda0=1.399908603D-02 Lambda=-2.47148335D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023708 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.15D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62547 -0.00006 0.00000 -0.00012 -0.00012 2.62535 R2 5.94680 -0.00003 0.00000 -0.00066 -0.00066 5.94614 R3 2.03330 0.00000 0.00000 0.00002 0.00002 2.03332 R4 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R5 2.62547 -0.00006 0.00000 -0.00012 -0.00012 2.62535 R6 2.03305 0.00000 0.00000 0.00000 0.00000 2.03305 R7 5.94680 -0.00003 0.00000 -0.00065 -0.00066 5.94614 R8 2.03330 0.00000 0.00000 0.00002 0.00002 2.03332 R9 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R10 2.62547 -0.00006 0.00000 -0.00012 -0.00012 2.62535 R11 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R12 2.03330 0.00000 0.00000 0.00002 0.00002 2.03332 R13 2.62547 -0.00006 0.00000 -0.00012 -0.00012 2.62535 R14 2.03305 0.00000 0.00000 0.00000 0.00000 2.03305 R15 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R16 2.03330 0.00000 0.00000 0.00002 0.00002 2.03332 A1 1.00774 0.00001 0.00000 0.00008 0.00008 1.00783 A2 2.07727 -0.00001 0.00000 -0.00020 -0.00020 2.07707 A3 2.07449 0.00002 0.00000 0.00012 0.00012 2.07460 A4 2.45464 -0.00002 0.00000 -0.00009 -0.00009 2.45455 A5 1.69383 0.00002 0.00000 0.00046 0.00046 1.69430 A6 1.98669 -0.00001 0.00000 -0.00020 -0.00020 1.98650 A7 2.10309 0.00001 0.00000 -0.00003 -0.00003 2.10305 A8 2.06289 -0.00001 0.00000 0.00001 0.00001 2.06290 A9 2.06289 -0.00001 0.00000 0.00001 0.00001 2.06290 A10 1.00774 0.00001 0.00000 0.00008 0.00008 1.00783 A11 2.07727 -0.00001 0.00000 -0.00020 -0.00020 2.07707 A12 2.07449 0.00002 0.00000 0.00012 0.00012 2.07460 A13 2.45464 -0.00002 0.00000 -0.00009 -0.00009 2.45455 A14 1.69383 0.00002 0.00000 0.00047 0.00046 1.69430 A15 1.98669 -0.00001 0.00000 -0.00019 -0.00020 1.98650 A16 1.00774 0.00001 0.00000 0.00008 0.00008 1.00783 A17 1.69383 0.00002 0.00000 0.00047 0.00046 1.69430 A18 2.45464 -0.00002 0.00000 -0.00009 -0.00009 2.45455 A19 2.07449 0.00002 0.00000 0.00012 0.00012 2.07460 A20 2.07727 -0.00001 0.00000 -0.00020 -0.00020 2.07707 A21 1.98669 -0.00001 0.00000 -0.00019 -0.00020 1.98650 A22 2.10309 0.00001 0.00000 -0.00003 -0.00003 2.10305 A23 2.06289 -0.00001 0.00000 0.00001 0.00001 2.06290 A24 2.06289 -0.00001 0.00000 0.00001 0.00001 2.06290 A25 1.00774 0.00001 0.00000 0.00008 0.00008 1.00783 A26 1.69383 0.00002 0.00000 0.00046 0.00046 1.69430 A27 2.45464 -0.00002 0.00000 -0.00009 -0.00009 2.45455 A28 2.07449 0.00002 0.00000 0.00012 0.00012 2.07460 A29 2.07727 -0.00001 0.00000 -0.00020 -0.00020 2.07707 A30 1.98669 -0.00001 0.00000 -0.00020 -0.00020 1.98650 D1 0.76338 0.00001 0.00000 -0.00028 -0.00028 0.76309 D2 -2.02398 0.00001 0.00000 -0.00022 -0.00023 -2.02420 D3 3.10319 -0.00001 0.00000 -0.00031 -0.00031 3.10289 D4 0.31584 -0.00001 0.00000 -0.00025 -0.00025 0.31559 D5 -0.62425 -0.00002 0.00000 -0.00088 -0.00089 -0.62513 D6 2.87158 -0.00002 0.00000 -0.00083 -0.00083 2.87076 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05059 0.00000 0.00000 0.00018 0.00018 1.05077 D9 -1.43539 0.00000 0.00000 -0.00020 -0.00020 -1.43559 D10 1.43539 0.00000 0.00000 0.00020 0.00020 1.43559 D11 -0.65561 0.00000 0.00000 0.00038 0.00038 -0.65523 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05059 0.00000 0.00000 -0.00018 -0.00018 -1.05077 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.65561 0.00000 0.00000 -0.00038 -0.00038 0.65523 D16 -0.76338 -0.00001 0.00000 0.00028 0.00028 -0.76309 D17 -3.10319 0.00001 0.00000 0.00031 0.00031 -3.10289 D18 0.62425 0.00002 0.00000 0.00088 0.00089 0.62513 D19 2.02398 -0.00001 0.00000 0.00023 0.00023 2.02420 D20 -0.31584 0.00001 0.00000 0.00025 0.00025 -0.31559 D21 -2.87158 0.00002 0.00000 0.00083 0.00083 -2.87076 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05059 0.00000 0.00000 -0.00018 -0.00018 -1.05077 D24 1.43539 0.00000 0.00000 0.00020 0.00020 1.43559 D25 -1.43539 0.00000 0.00000 -0.00020 -0.00020 -1.43559 D26 0.65561 0.00000 0.00000 -0.00038 -0.00038 0.65523 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05059 0.00000 0.00000 0.00018 0.00018 1.05077 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65561 0.00000 0.00000 0.00038 0.00038 -0.65523 D31 0.76338 0.00001 0.00000 -0.00028 -0.00028 0.76309 D32 -2.02398 0.00001 0.00000 -0.00023 -0.00023 -2.02420 D33 -0.62425 -0.00002 0.00000 -0.00088 -0.00089 -0.62513 D34 2.87158 -0.00002 0.00000 -0.00083 -0.00083 2.87076 D35 3.10319 -0.00001 0.00000 -0.00031 -0.00031 3.10289 D36 0.31584 -0.00001 0.00000 -0.00025 -0.00025 0.31559 D37 -0.76338 -0.00001 0.00000 0.00028 0.00028 -0.76309 D38 0.62425 0.00002 0.00000 0.00088 0.00089 0.62513 D39 -3.10319 0.00001 0.00000 0.00031 0.00031 -3.10289 D40 2.02398 -0.00001 0.00000 0.00022 0.00023 2.02420 D41 -2.87158 0.00002 0.00000 0.00083 0.00083 -2.87076 D42 -0.31584 0.00001 0.00000 0.00025 0.00025 -0.31559 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000687 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.235703D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3552 1.54 -DE/DX = -0.0001 ! ! R2 R(1,6) 3.1469 5.9593 1.54 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.07 1.07 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 1.54 1.3552 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0758 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1469 1.54 5.9593 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.07 1.07 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 1.54 1.3552 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.07 1.07 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3552 1.54 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0758 1.07 1.07 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.07 1.07 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7395 30.4807 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0187 120.0 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8593 120.0 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6404 146.138 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0496 91.8005 109.4712 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8292 120.0 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.498 120.0 120.0 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.195 120.0 120.0 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.195 120.0 120.0 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7395 109.4712 30.4807 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0187 109.4712 120.0 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8593 109.4712 120.0 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6404 109.4712 146.138 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0496 109.4712 91.8005 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8292 109.4712 120.0 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7395 109.4712 30.4807 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0496 109.4712 91.8005 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6404 109.4712 146.138 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8593 109.4712 120.0 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0187 109.4712 120.0 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8292 109.4712 120.0 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.498 120.0 120.0 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.195 120.0 120.0 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.195 120.0 120.0 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7395 30.4807 109.4712 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0496 91.8005 109.4712 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6404 146.138 109.4712 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8593 120.0 109.4712 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0187 120.0 109.4712 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8292 120.0 109.4712 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7382 24.5801 120.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9653 -155.4199 -60.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7999 -180.0 -120.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0963 0.0 60.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.7668 0.0 0.0 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5296 180.0 180.0 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1943 21.1256 60.0 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2418 -139.7206 -60.0 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2418 139.7206 60.0 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5639 -19.1538 -60.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1943 -21.1256 -60.0 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5639 19.1538 60.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7382 -120.0 -24.5801 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7999 120.0 179.9999 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.7668 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9653 60.0 155.4199 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0963 -60.0 -0.0001 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5296 180.0 180.0 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1943 -60.0 -21.1256 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2418 60.0 139.7206 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2418 -60.0 -139.7206 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5639 60.0 19.1538 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1943 60.0 21.1256 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5639 -60.0 -19.1538 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7382 120.0 24.5801 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9653 -60.0 -155.4199 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.7668 0.0 0.0 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.5296 180.0 180.0 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7999 -120.0 -180.0 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0963 60.0 0.0 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7382 -24.5801 -120.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.7668 0.0 0.0 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7999 179.9999 120.0 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9653 155.4199 60.0 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.5296 180.0 180.0 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0963 -0.0001 -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.412568 0.429258 -0.850239 2 6 0 -4.054190 0.240954 0.478808 3 6 0 -4.850269 0.741593 1.501488 4 6 0 -4.163223 2.422613 -1.068571 5 6 0 -4.959302 2.923252 -0.045890 6 6 0 -4.600924 2.734948 1.283157 7 1 0 -3.760492 0.062684 -1.623638 8 1 0 -3.026901 0.010858 0.700565 9 1 0 -5.986592 3.153348 -0.267647 10 1 0 -3.559893 2.755471 1.547359 11 1 0 -5.253000 3.101522 2.056556 12 1 0 -5.453600 0.408735 -1.114441 13 1 0 -4.531933 0.613169 2.521241 14 1 0 -5.917186 0.739540 1.376360 15 1 0 -3.096307 2.424665 -0.943442 16 1 0 -4.481560 2.551037 -2.088323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389337 0.000000 3 C 2.412417 1.389337 0.000000 4 C 2.020719 2.676921 3.146913 0.000000 5 C 2.676921 2.879107 2.676921 1.389337 0.000000 6 C 3.146913 2.676921 2.020719 2.412417 1.389337 7 H 1.075977 2.130332 3.378601 2.457551 3.479840 8 H 2.121350 1.075846 2.121350 3.199630 3.573991 9 H 3.199630 3.573991 3.199630 2.121350 1.075846 10 H 3.447724 2.776496 2.392255 2.705160 2.127191 11 H 4.036927 3.479840 2.457551 3.378601 2.130332 12 H 1.074230 2.127191 2.705160 2.392255 2.776496 13 H 3.378601 2.130332 1.075977 4.036927 3.479840 14 H 2.705160 2.127191 1.074230 3.447724 2.776496 15 H 2.392255 2.776496 3.447724 1.074230 2.127191 16 H 2.457551 3.479840 4.036927 1.075977 2.130332 6 7 8 9 10 6 C 0.000000 7 H 4.036927 0.000000 8 H 3.199630 2.437778 0.000000 9 H 2.121350 4.043073 4.424077 0.000000 10 H 1.074230 4.164921 2.921309 3.056374 0.000000 11 H 1.075977 5.000595 4.043073 2.437778 1.801568 12 H 3.447724 1.801568 3.056374 2.921309 4.022248 13 H 2.457551 4.251844 2.437778 4.043073 2.546128 14 H 2.392255 3.756254 3.056374 2.921309 3.106453 15 H 2.705160 2.546128 2.921309 3.056374 2.555080 16 H 3.378601 2.632066 4.043073 2.437778 3.756254 11 12 13 14 15 11 H 0.000000 12 H 4.164921 0.000000 13 H 2.632066 3.756254 0.000000 14 H 2.546128 2.555080 1.801568 0.000000 15 H 3.756254 3.106453 4.164921 4.022248 0.000000 16 H 4.251844 2.546128 5.000595 4.164921 1.801568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010360 1.206209 2 6 0 0.627709 1.295491 0.000000 3 6 0 0.000000 1.010360 -1.206209 4 6 0 0.000000 -1.010360 1.206209 5 6 0 -0.627709 -1.295491 0.000000 6 6 0 0.000000 -1.010360 -1.206209 7 1 0 0.522316 1.207944 2.125922 8 1 0 1.696364 1.419669 0.000000 9 1 0 -1.696364 -1.419669 0.000000 10 1 0 1.065103 -1.130516 -1.277540 11 1 0 -0.522316 -1.207944 -2.125922 12 1 0 -1.065103 1.130516 1.277540 13 1 0 0.522316 1.207944 -2.125922 14 1 0 -1.065103 1.130516 -1.277540 15 1 0 1.065103 -1.130516 1.277540 16 1 0 -0.522316 -1.207944 2.125922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904677 4.0331721 2.4714732 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10050 -1.03223 -0.95518 -0.87202 Alpha occ. eigenvalues -- -0.76458 -0.74767 -0.65471 -0.63084 -0.60680 Alpha occ. eigenvalues -- -0.57218 -0.52891 -0.50792 -0.50746 -0.50301 Alpha occ. eigenvalues -- -0.47906 -0.33704 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20669 0.28008 0.28803 0.30974 Alpha virt. eigenvalues -- 0.32779 0.33092 0.34104 0.37757 0.38018 Alpha virt. eigenvalues -- 0.38454 0.38830 0.41861 0.53028 0.53979 Alpha virt. eigenvalues -- 0.57311 0.57353 0.88004 0.88839 0.89365 Alpha virt. eigenvalues -- 0.93604 0.97947 0.98267 1.06955 1.07130 Alpha virt. eigenvalues -- 1.07484 1.09156 1.12134 1.14690 1.20018 Alpha virt. eigenvalues -- 1.26118 1.28944 1.29576 1.31546 1.33183 Alpha virt. eigenvalues -- 1.34295 1.38374 1.40631 1.41950 1.43382 Alpha virt. eigenvalues -- 1.45978 1.48890 1.61259 1.62750 1.67672 Alpha virt. eigenvalues -- 1.77705 1.95820 2.00058 2.28220 2.30817 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373019 0.438468 -0.112824 0.093282 -0.055779 -0.018428 2 C 0.438468 5.303719 0.438468 -0.055779 -0.052623 -0.055779 3 C -0.112824 0.438468 5.373019 -0.018428 -0.055779 0.093282 4 C 0.093282 -0.055779 -0.018428 5.373019 0.438468 -0.112824 5 C -0.055779 -0.052623 -0.055779 0.438468 5.303719 0.438468 6 C -0.018428 -0.055779 0.093282 -0.112824 0.438468 5.373019 7 H 0.387654 -0.044461 0.003382 -0.010533 0.001081 0.000187 8 H -0.042362 0.407663 -0.042362 0.000215 0.000011 0.000215 9 H 0.000215 0.000011 0.000215 -0.042362 0.407663 -0.042362 10 H 0.000461 -0.006388 -0.020997 0.000554 -0.049760 0.397085 11 H 0.000187 0.001081 -0.010533 0.003382 -0.044461 0.387654 12 H 0.397085 -0.049760 0.000554 -0.020997 -0.006388 0.000461 13 H 0.003382 -0.044461 0.387654 0.000187 0.001081 -0.010533 14 H 0.000554 -0.049760 0.397085 0.000461 -0.006388 -0.020997 15 H -0.020997 -0.006388 0.000461 0.397085 -0.049760 0.000554 16 H -0.010533 0.001081 0.000187 0.387654 -0.044461 0.003382 7 8 9 10 11 12 1 C 0.387654 -0.042362 0.000215 0.000461 0.000187 0.397085 2 C -0.044461 0.407663 0.000011 -0.006388 0.001081 -0.049760 3 C 0.003382 -0.042362 0.000215 -0.020997 -0.010533 0.000554 4 C -0.010533 0.000215 -0.042362 0.000554 0.003382 -0.020997 5 C 0.001081 0.000011 0.407663 -0.049760 -0.044461 -0.006388 6 C 0.000187 0.000215 -0.042362 0.397085 0.387654 0.000461 7 H 0.471692 -0.002374 -0.000016 -0.000011 0.000000 -0.024065 8 H -0.002374 0.468727 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468727 0.002274 -0.002374 0.000398 10 H -0.000011 0.000398 0.002274 0.474398 -0.024065 -0.000005 11 H 0.000000 -0.000016 -0.002374 -0.024065 0.471692 -0.000011 12 H -0.024065 0.002274 0.000398 -0.000005 -0.000011 0.474398 13 H -0.000062 -0.002374 -0.000016 -0.000562 -0.000291 -0.000042 14 H -0.000042 0.002274 0.000398 0.000960 -0.000562 0.001857 15 H -0.000562 0.000398 0.002274 0.001857 -0.000042 0.000960 16 H -0.000291 -0.000016 -0.002374 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003382 0.000554 -0.020997 -0.010533 2 C -0.044461 -0.049760 -0.006388 0.001081 3 C 0.387654 0.397085 0.000461 0.000187 4 C 0.000187 0.000461 0.397085 0.387654 5 C 0.001081 -0.006388 -0.049760 -0.044461 6 C -0.010533 -0.020997 0.000554 0.003382 7 H -0.000062 -0.000042 -0.000562 -0.000291 8 H -0.002374 0.002274 0.000398 -0.000016 9 H -0.000016 0.000398 0.002274 -0.002374 10 H -0.000562 0.000960 0.001857 -0.000042 11 H -0.000291 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001857 0.000960 -0.000562 13 H 0.471692 -0.024065 -0.000011 0.000000 14 H -0.024065 0.474398 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474398 -0.024065 16 H 0.000000 -0.000011 -0.024065 0.471692 Mulliken charges: 1 1 C -0.433382 2 C -0.225090 3 C -0.433382 4 C -0.433382 5 C -0.225090 6 C -0.433382 7 H 0.218422 8 H 0.207324 9 H 0.207324 10 H 0.223842 11 H 0.218422 12 H 0.223842 13 H 0.218422 14 H 0.223842 15 H 0.223842 16 H 0.218422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008883 2 C -0.017766 3 C 0.008883 4 C 0.008883 5 C -0.017766 6 C 0.008883 Electronic spatial extent (au): = 569.9181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3655 YY= -44.8867 ZZ= -35.6410 XY= -0.0787 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5989 YY= -5.9223 ZZ= 3.3234 XY= -0.0787 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7341 YYYY= -393.4355 ZZZZ= -308.1919 XXXY= -29.5311 XXXZ= 0.0000 YYYX= -34.8429 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9885 XXZZ= -69.6124 YYZZ= -110.6987 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9732 N-N= 2.317512557133D+02 E-N=-1.001842688627D+03 KE= 2.312258660624D+02 Symmetry AG KE= 7.470550035469D+01 Symmetry BG KE= 3.950858547252D+01 Symmetry AU KE= 4.131896750155D+01 Symmetry BU KE= 7.569281273363D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RHF|3-21G|C6H10|XW6613|26-Nov-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-4.4125683529,0.4292576759,-0.8502389143|C ,-4.0541904198,0.2409537084,0.4788075181|C,-4.8502694866,0.7415929223, 1.5014883303|C,-4.1632231875,2.4226129509,-1.0685705472|C,-4.959302254 3,2.9232521648,-0.045889735|C,-4.6009243212,2.7349481973,1.2831566974| H,-3.7604922834,0.0626836244,-1.6236379682|H,-3.026900699,0.0108576533 ,0.7005649454|H,-5.9865919751,3.1533482199,-0.2676471623|H,-3.55989258 15,2.7554712581,1.5473590587|H,-5.2530003908,3.1015222488,2.0565557513 |H,-5.4536000927,0.4087346151,-1.1144412756|H,-4.5319329873,0.61316911 28,2.5212407662|H,-5.9171855162,0.7395404009,1.3763598367|H,-3.0963071 58,2.4246654723,-0.9434420537|H,-4.4815596868,2.5510367604,-2.08832298 32||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193223|RMSD=1.165e-00 9|RMSF=3.662e-005|Dipole=0.,0.,0.|Quadrupole=1.8675516,-4.2352515,2.36 76999,-0.7282084,-0.0155781,0.7551155|PG=C02H [SGH(C2H2),X(C4H8)]||@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 14:50:06 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.4125683529,0.4292576759,-0.8502389143 C,0,-4.0541904198,0.2409537084,0.4788075181 C,0,-4.8502694866,0.7415929223,1.5014883303 C,0,-4.1632231875,2.4226129509,-1.0685705472 C,0,-4.9593022543,2.9232521648,-0.045889735 C,0,-4.6009243212,2.7349481973,1.2831566974 H,0,-3.7604922834,0.0626836244,-1.6236379682 H,0,-3.026900699,0.0108576533,0.7005649454 H,0,-5.9865919751,3.1533482199,-0.2676471623 H,0,-3.5598925815,2.7554712581,1.5473590587 H,0,-5.2530003908,3.1015222488,2.0565557513 H,0,-5.4536000927,0.4087346151,-1.1144412756 H,0,-4.5319329873,0.6131691128,2.5212407662 H,0,-5.9171855162,0.7395404009,1.3763598367 H,0,-3.096307158,2.4246654723,-0.9434420537 H,0,-4.4815596868,2.5510367604,-2.0883229832 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1469 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1469 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7395 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0187 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8593 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6404 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0496 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8292 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.498 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.195 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.195 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7395 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0187 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8593 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6404 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0496 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8292 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7395 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0496 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6404 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8593 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0187 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8292 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.498 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.195 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.195 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7395 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0496 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6404 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8593 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0187 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8292 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7382 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9653 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7999 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0963 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.7668 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.5296 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.1943 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2418 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2418 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5639 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 180.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.1943 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5639 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7382 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7999 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.7668 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9653 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0963 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.5296 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.1943 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2418 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2418 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5639 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.1943 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 180.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5639 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7382 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9653 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.7668 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.5296 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7999 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0963 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7382 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.7668 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7999 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9653 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.5296 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0963 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 -4.412568 0.429258 -0.850239 2 6 0 -4.054190 0.240954 0.478808 3 6 0 -4.850269 0.741593 1.501488 4 6 0 -4.163223 2.422613 -1.068571 5 6 0 -4.959302 2.923252 -0.045890 6 6 0 -4.600924 2.734948 1.283157 7 1 0 -3.760492 0.062684 -1.623638 8 1 0 -3.026901 0.010858 0.700565 9 1 0 -5.986592 3.153348 -0.267647 10 1 0 -3.559893 2.755471 1.547359 11 1 0 -5.253000 3.101522 2.056556 12 1 0 -5.453600 0.408735 -1.114441 13 1 0 -4.531933 0.613169 2.521241 14 1 0 -5.917186 0.739540 1.376360 15 1 0 -3.096307 2.424665 -0.943442 16 1 0 -4.481560 2.551037 -2.088323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389337 0.000000 3 C 2.412417 1.389337 0.000000 4 C 2.020719 2.676921 3.146913 0.000000 5 C 2.676921 2.879107 2.676921 1.389337 0.000000 6 C 3.146913 2.676921 2.020719 2.412417 1.389337 7 H 1.075977 2.130332 3.378601 2.457551 3.479840 8 H 2.121350 1.075846 2.121350 3.199630 3.573991 9 H 3.199630 3.573991 3.199630 2.121350 1.075846 10 H 3.447724 2.776496 2.392255 2.705160 2.127191 11 H 4.036927 3.479840 2.457551 3.378601 2.130332 12 H 1.074230 2.127191 2.705160 2.392255 2.776496 13 H 3.378601 2.130332 1.075977 4.036927 3.479840 14 H 2.705160 2.127191 1.074230 3.447724 2.776496 15 H 2.392255 2.776496 3.447724 1.074230 2.127191 16 H 2.457551 3.479840 4.036927 1.075977 2.130332 6 7 8 9 10 6 C 0.000000 7 H 4.036927 0.000000 8 H 3.199630 2.437778 0.000000 9 H 2.121350 4.043073 4.424077 0.000000 10 H 1.074230 4.164921 2.921309 3.056374 0.000000 11 H 1.075977 5.000595 4.043073 2.437778 1.801568 12 H 3.447724 1.801568 3.056374 2.921309 4.022248 13 H 2.457551 4.251844 2.437778 4.043073 2.546128 14 H 2.392255 3.756254 3.056374 2.921309 3.106453 15 H 2.705160 2.546128 2.921309 3.056374 2.555080 16 H 3.378601 2.632066 4.043073 2.437778 3.756254 11 12 13 14 15 11 H 0.000000 12 H 4.164921 0.000000 13 H 2.632066 3.756254 0.000000 14 H 2.546128 2.555080 1.801568 0.000000 15 H 3.756254 3.106453 4.164921 4.022248 0.000000 16 H 4.251844 2.546128 5.000595 4.164921 1.801568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010360 1.206209 2 6 0 0.627709 1.295491 0.000000 3 6 0 0.000000 1.010360 -1.206209 4 6 0 0.000000 -1.010360 1.206209 5 6 0 -0.627709 -1.295491 0.000000 6 6 0 0.000000 -1.010360 -1.206209 7 1 0 0.522316 1.207944 2.125922 8 1 0 1.696364 1.419669 0.000000 9 1 0 -1.696364 -1.419669 0.000000 10 1 0 1.065103 -1.130516 -1.277540 11 1 0 -0.522316 -1.207944 -2.125922 12 1 0 -1.065103 1.130516 1.277540 13 1 0 0.522316 1.207944 -2.125922 14 1 0 -1.065103 1.130516 -1.277540 15 1 0 1.065103 -1.130516 1.277540 16 1 0 -0.522316 -1.207944 2.125922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904677 4.0331721 2.4714732 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7512557133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619322342 A.U. after 1 cycles NFock= 1 Conv=0.21D-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=4826247. 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= 2.59D+01 3.38D+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= 2.61D+00 5.47D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.47D-03 2.83D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.73D-12 6.79D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.09D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 28 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= 1.42D+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=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 4.65D-02 9.95D-02. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 5.02D-03 2.66D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.39D-04 3.79D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 3.19D-06 3.62D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 4.07D-08 4.54D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 5.18D-10 3.46D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 3.90D-12 2.76D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 3.28D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 111 with 15 vectors. Isotropic polarizability for W= 0.000000 61.63 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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10050 -1.03223 -0.95518 -0.87202 Alpha occ. eigenvalues -- -0.76458 -0.74767 -0.65471 -0.63084 -0.60680 Alpha occ. eigenvalues -- -0.57218 -0.52891 -0.50792 -0.50746 -0.50301 Alpha occ. eigenvalues -- -0.47906 -0.33704 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20669 0.28008 0.28803 0.30974 Alpha virt. eigenvalues -- 0.32779 0.33092 0.34104 0.37757 0.38018 Alpha virt. eigenvalues -- 0.38454 0.38830 0.41861 0.53028 0.53979 Alpha virt. eigenvalues -- 0.57311 0.57353 0.88004 0.88839 0.89365 Alpha virt. eigenvalues -- 0.93604 0.97947 0.98267 1.06955 1.07130 Alpha virt. eigenvalues -- 1.07484 1.09156 1.12134 1.14690 1.20018 Alpha virt. eigenvalues -- 1.26118 1.28944 1.29576 1.31546 1.33183 Alpha virt. eigenvalues -- 1.34295 1.38374 1.40631 1.41950 1.43382 Alpha virt. eigenvalues -- 1.45978 1.48890 1.61259 1.62750 1.67672 Alpha virt. eigenvalues -- 1.77705 1.95820 2.00058 2.28220 2.30817 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373019 0.438468 -0.112824 0.093282 -0.055779 -0.018428 2 C 0.438468 5.303719 0.438468 -0.055779 -0.052623 -0.055779 3 C -0.112824 0.438468 5.373019 -0.018428 -0.055779 0.093282 4 C 0.093282 -0.055779 -0.018428 5.373019 0.438468 -0.112824 5 C -0.055779 -0.052623 -0.055779 0.438468 5.303719 0.438468 6 C -0.018428 -0.055779 0.093282 -0.112824 0.438468 5.373019 7 H 0.387654 -0.044461 0.003382 -0.010533 0.001081 0.000187 8 H -0.042362 0.407663 -0.042362 0.000215 0.000011 0.000215 9 H 0.000215 0.000011 0.000215 -0.042362 0.407663 -0.042362 10 H 0.000461 -0.006388 -0.020997 0.000554 -0.049760 0.397085 11 H 0.000187 0.001081 -0.010533 0.003382 -0.044461 0.387654 12 H 0.397085 -0.049760 0.000554 -0.020997 -0.006388 0.000461 13 H 0.003382 -0.044461 0.387654 0.000187 0.001081 -0.010533 14 H 0.000554 -0.049760 0.397085 0.000461 -0.006388 -0.020997 15 H -0.020997 -0.006388 0.000461 0.397085 -0.049760 0.000554 16 H -0.010533 0.001081 0.000187 0.387654 -0.044461 0.003382 7 8 9 10 11 12 1 C 0.387654 -0.042362 0.000215 0.000461 0.000187 0.397085 2 C -0.044461 0.407663 0.000011 -0.006388 0.001081 -0.049760 3 C 0.003382 -0.042362 0.000215 -0.020997 -0.010533 0.000554 4 C -0.010533 0.000215 -0.042362 0.000554 0.003382 -0.020997 5 C 0.001081 0.000011 0.407663 -0.049760 -0.044461 -0.006388 6 C 0.000187 0.000215 -0.042362 0.397085 0.387654 0.000461 7 H 0.471692 -0.002374 -0.000016 -0.000011 0.000000 -0.024065 8 H -0.002374 0.468727 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468727 0.002274 -0.002374 0.000398 10 H -0.000011 0.000398 0.002274 0.474398 -0.024065 -0.000005 11 H 0.000000 -0.000016 -0.002374 -0.024065 0.471692 -0.000011 12 H -0.024065 0.002274 0.000398 -0.000005 -0.000011 0.474398 13 H -0.000062 -0.002374 -0.000016 -0.000562 -0.000291 -0.000042 14 H -0.000042 0.002274 0.000398 0.000960 -0.000562 0.001857 15 H -0.000562 0.000398 0.002274 0.001857 -0.000042 0.000960 16 H -0.000291 -0.000016 -0.002374 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003382 0.000554 -0.020997 -0.010533 2 C -0.044461 -0.049760 -0.006388 0.001081 3 C 0.387654 0.397085 0.000461 0.000187 4 C 0.000187 0.000461 0.397085 0.387654 5 C 0.001081 -0.006388 -0.049760 -0.044461 6 C -0.010533 -0.020997 0.000554 0.003382 7 H -0.000062 -0.000042 -0.000562 -0.000291 8 H -0.002374 0.002274 0.000398 -0.000016 9 H -0.000016 0.000398 0.002274 -0.002374 10 H -0.000562 0.000960 0.001857 -0.000042 11 H -0.000291 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001857 0.000960 -0.000562 13 H 0.471692 -0.024065 -0.000011 0.000000 14 H -0.024065 0.474398 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474398 -0.024065 16 H 0.000000 -0.000011 -0.024065 0.471692 Mulliken charges: 1 1 C -0.433382 2 C -0.225090 3 C -0.433382 4 C -0.433382 5 C -0.225090 6 C -0.433382 7 H 0.218422 8 H 0.207324 9 H 0.207324 10 H 0.223842 11 H 0.218422 12 H 0.223842 13 H 0.218422 14 H 0.223842 15 H 0.223842 16 H 0.218422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008883 2 C -0.017766 3 C 0.008883 4 C 0.008883 5 C -0.017766 6 C 0.008883 APT charges: 1 1 C 0.084102 2 C -0.212360 3 C 0.084102 4 C 0.084102 5 C -0.212360 6 C 0.084102 7 H 0.018075 8 H 0.027451 9 H 0.027451 10 H -0.009722 11 H 0.018075 12 H -0.009722 13 H 0.018075 14 H -0.009722 15 H -0.009722 16 H 0.018075 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092455 2 C -0.184909 3 C 0.092455 4 C 0.092455 5 C -0.184909 6 C 0.092455 Electronic spatial extent (au): = 569.9181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3655 YY= -44.8867 ZZ= -35.6410 XY= -0.0787 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5989 YY= -5.9223 ZZ= 3.3234 XY= -0.0787 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7341 YYYY= -393.4355 ZZZZ= -308.1919 XXXY= -29.5311 XXXZ= 0.0000 YYYX= -34.8429 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9885 XXZZ= -69.6124 YYZZ= -110.6987 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9732 N-N= 2.317512557133D+02 E-N=-1.001842688619D+03 KE= 2.312258660606D+02 Symmetry AG KE= 7.470550035409D+01 Symmetry BG KE= 3.950858547139D+01 Symmetry AU KE= 4.131896750013D+01 Symmetry BU KE= 7.569281273497D+01 Exact polarizability: 53.548 8.591 60.382 0.000 0.000 70.946 Approx polarizability: 50.679 10.867 59.067 0.000 0.000 69.202 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 --- -818.1486 -0.0028 -0.0015 -0.0011 2.7745 5.4063 Low frequencies --- 7.3287 209.6870 395.8292 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0195728 7.4730391 2.5566088 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.0000080 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 AU AU AG Frequencies -- -818.1486 209.6870 395.8292 Red. masses -- 9.8855 2.2191 6.7620 Frc consts -- 3.8986 0.0575 0.6242 IR Inten -- 5.8571 1.5744 0.0000 Raman Activ -- 0.0000 0.0000 16.9453 Depolar (P) -- 0.0000 0.0000 0.3831 Depolar (U) -- 0.0000 0.0000 0.5539 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.43 -0.07 0.16 0.00 0.03 0.04 0.33 0.00 2 6 0.00 0.00 0.13 0.00 0.00 -0.06 0.04 0.19 0.00 3 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 0.04 0.33 0.00 4 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 -0.04 -0.33 0.00 5 6 0.00 0.00 0.13 0.00 0.00 -0.06 -0.04 -0.19 0.00 6 6 0.05 0.43 -0.07 0.16 0.00 0.03 -0.04 -0.33 0.00 7 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 0.05 0.24 0.01 8 1 0.00 0.00 0.05 0.00 0.00 -0.21 0.03 0.26 0.00 9 1 0.00 0.00 0.05 0.00 0.00 -0.21 -0.03 -0.26 0.00 10 1 0.00 -0.21 -0.05 0.18 0.12 0.20 -0.03 -0.15 0.02 11 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 -0.05 -0.24 -0.01 12 1 0.00 -0.21 -0.05 0.18 0.12 0.20 0.03 0.15 -0.02 13 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 0.05 0.24 -0.01 14 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 0.03 0.15 0.02 15 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 -0.03 -0.15 -0.02 16 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 -0.05 -0.24 0.01 4 5 6 BG BU AG Frequencies -- 419.1259 422.1298 497.1798 Red. masses -- 4.3761 1.9978 1.8039 Frc consts -- 0.4529 0.2097 0.2627 IR Inten -- 0.0000 6.3414 0.0000 Raman Activ -- 17.2283 0.0000 3.8763 Depolar (P) -- 0.7500 0.7500 0.5429 Depolar (U) -- 0.8571 0.8571 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.20 0.17 0.05 -0.06 0.05 0.06 -0.02 0.09 2 6 0.00 0.00 0.12 -0.11 0.12 0.00 -0.11 0.03 0.00 3 6 -0.01 -0.20 0.17 0.05 -0.06 -0.05 0.06 -0.02 -0.09 4 6 0.01 0.20 -0.17 0.05 -0.06 -0.05 -0.06 0.02 0.09 5 6 0.00 0.00 -0.12 -0.11 0.12 0.00 0.11 -0.03 0.00 6 6 -0.01 -0.20 -0.17 0.05 -0.06 0.05 -0.06 0.02 -0.09 7 1 0.09 0.14 0.14 0.16 -0.02 -0.02 0.29 -0.02 -0.04 8 1 0.00 0.00 0.11 -0.15 0.42 0.00 -0.12 0.13 0.00 9 1 0.00 0.00 -0.11 -0.15 0.42 0.00 0.12 -0.13 0.00 10 1 -0.02 -0.26 -0.23 0.04 -0.20 0.24 -0.08 0.00 -0.36 11 1 -0.09 -0.14 -0.14 0.16 -0.02 -0.02 -0.29 0.02 0.04 12 1 0.02 0.26 0.23 0.04 -0.20 0.24 0.08 0.00 0.36 13 1 -0.09 -0.14 0.14 0.16 -0.02 0.02 0.29 -0.02 0.04 14 1 -0.02 -0.26 0.23 0.04 -0.20 -0.24 0.08 0.00 -0.36 15 1 0.02 0.26 -0.23 0.04 -0.20 -0.24 -0.08 0.00 0.36 16 1 0.09 0.14 -0.14 0.16 -0.02 0.02 -0.29 0.02 -0.04 7 8 9 BU AG BU Frequencies -- 528.1158 574.8538 876.1049 Red. masses -- 1.5775 2.6373 1.6026 Frc consts -- 0.2592 0.5135 0.7248 IR Inten -- 1.2904 0.0000 171.6466 Raman Activ -- 0.0000 36.2026 0.0000 Depolar (P) -- 0.0000 0.7495 0.7500 Depolar (U) -- 0.0000 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.07 0.07 -0.08 -0.05 -0.02 -0.04 -0.02 2 6 0.07 0.08 0.00 0.07 0.21 0.00 0.02 0.15 0.00 3 6 -0.01 -0.05 0.07 0.07 -0.08 0.05 -0.02 -0.04 0.02 4 6 -0.01 -0.05 0.07 -0.07 0.08 -0.05 -0.02 -0.04 0.02 5 6 0.07 0.08 0.00 -0.07 -0.21 0.00 0.02 0.15 0.00 6 6 -0.01 -0.05 -0.07 -0.07 0.08 0.05 -0.02 -0.04 -0.02 7 1 -0.23 0.06 0.03 -0.03 -0.05 0.01 0.02 -0.38 0.03 8 1 0.03 0.36 0.00 0.02 0.59 0.00 0.09 -0.36 0.00 9 1 0.03 0.36 0.00 -0.02 -0.59 0.00 0.09 -0.36 0.00 10 1 -0.04 -0.18 -0.27 -0.06 0.13 0.11 0.01 0.14 0.03 11 1 -0.23 0.06 0.03 0.03 0.05 -0.01 0.02 -0.38 0.03 12 1 -0.04 -0.18 -0.27 0.06 -0.13 -0.11 0.01 0.14 0.03 13 1 -0.23 0.06 -0.03 -0.03 -0.05 -0.01 0.02 -0.38 -0.03 14 1 -0.04 -0.18 0.27 0.06 -0.13 0.11 0.01 0.14 -0.03 15 1 -0.04 -0.18 0.27 -0.06 0.13 -0.11 0.01 0.14 -0.03 16 1 -0.23 0.06 -0.03 0.03 0.05 0.01 0.02 -0.38 -0.03 10 11 12 AG AU BG Frequencies -- 876.6125 904.8868 909.5933 Red. masses -- 1.3911 1.1816 1.1446 Frc consts -- 0.6298 0.5700 0.5580 IR Inten -- 0.0000 30.2428 0.0000 Raman Activ -- 9.7521 0.0000 0.7439 Depolar (P) -- 0.7225 0.7493 0.7500 Depolar (U) -- 0.8389 0.8567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 -0.01 0.03 0.04 -0.05 -0.01 -0.03 2 6 -0.02 0.12 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 3 6 -0.02 0.00 0.04 0.01 -0.03 0.04 0.05 0.01 -0.03 4 6 0.02 0.00 -0.04 0.01 -0.03 0.04 -0.05 -0.01 0.03 5 6 0.02 -0.12 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 6 6 0.02 0.00 0.04 -0.01 0.03 0.04 0.05 0.01 0.03 7 1 0.07 -0.34 -0.02 -0.05 0.45 -0.02 0.19 -0.26 -0.11 8 1 0.05 -0.44 0.00 0.00 0.00 -0.11 0.00 0.00 0.06 9 1 -0.05 0.44 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 10 1 0.00 -0.14 -0.06 0.00 0.19 -0.03 0.00 -0.30 -0.20 11 1 -0.07 0.34 0.02 -0.05 0.45 -0.02 -0.19 0.26 0.11 12 1 0.00 0.14 0.06 0.00 0.19 -0.03 0.00 0.30 0.20 13 1 0.07 -0.34 0.02 0.05 -0.45 -0.02 -0.19 0.26 -0.11 14 1 0.00 0.14 -0.06 0.00 -0.19 -0.03 0.00 -0.30 0.20 15 1 0.00 -0.14 0.06 0.00 -0.19 -0.03 0.00 0.30 -0.20 16 1 -0.07 0.34 -0.02 0.05 -0.45 -0.02 0.19 -0.26 0.11 13 14 15 AU AG BU Frequencies -- 1019.1290 1086.9673 1097.0483 Red. masses -- 1.2972 1.9471 1.2739 Frc consts -- 0.7938 1.3554 0.9033 IR Inten -- 3.4708 0.0000 38.3742 Raman Activ -- 0.0000 36.3825 0.0000 Depolar (P) -- 0.0000 0.1281 0.0000 Depolar (U) -- 0.0000 0.2271 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.01 0.01 -0.03 0.12 -0.02 0.00 -0.06 2 6 0.00 0.00 0.02 0.03 0.10 0.00 0.02 -0.05 0.00 3 6 -0.08 0.02 0.01 0.01 -0.03 -0.12 -0.02 0.00 0.06 4 6 -0.08 0.02 0.01 -0.01 0.03 0.12 -0.02 0.00 0.06 5 6 0.00 0.00 0.02 -0.03 -0.10 0.00 0.02 -0.05 0.00 6 6 0.08 -0.02 0.01 -0.01 0.03 -0.12 -0.02 0.00 -0.06 7 1 -0.21 0.07 0.15 -0.24 0.21 0.22 0.17 -0.16 -0.14 8 1 0.00 0.00 -0.20 0.10 -0.37 0.00 -0.04 0.45 0.00 9 1 0.00 0.00 -0.20 -0.10 0.37 0.00 -0.04 0.45 0.00 10 1 0.03 -0.25 -0.29 0.01 -0.03 0.09 0.01 0.25 0.08 11 1 -0.21 0.07 0.15 0.24 -0.21 -0.22 0.17 -0.16 -0.14 12 1 0.03 -0.25 -0.29 -0.01 0.03 -0.09 0.01 0.25 0.08 13 1 0.21 -0.07 0.15 -0.24 0.21 -0.22 0.17 -0.16 0.14 14 1 -0.03 0.25 -0.29 -0.01 0.03 0.09 0.01 0.25 -0.08 15 1 -0.03 0.25 -0.29 0.01 -0.03 -0.09 0.01 0.25 -0.08 16 1 0.21 -0.07 0.15 0.24 -0.21 0.22 0.17 -0.16 0.14 16 17 18 BG BU AU Frequencies -- 1107.3246 1135.2158 1137.2187 Red. masses -- 1.0524 1.7022 1.0262 Frc consts -- 0.7603 1.2925 0.7819 IR Inten -- 0.0000 4.3306 2.7788 Raman Activ -- 3.5616 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0985 Depolar (U) -- 0.8571 0.0000 0.1793 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.02 -0.02 -0.11 0.00 0.02 0.01 2 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 0.01 0.02 -0.02 0.11 0.00 -0.02 0.01 4 6 0.03 0.00 -0.01 0.02 -0.02 0.11 0.00 -0.02 0.01 5 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 -0.01 0.02 -0.02 -0.11 0.00 0.02 0.01 7 1 -0.16 -0.22 0.16 0.17 0.28 -0.26 -0.11 -0.21 0.12 8 1 0.00 0.00 -0.26 -0.03 -0.33 0.00 0.00 0.00 -0.16 9 1 0.00 0.00 0.26 -0.03 -0.33 0.00 0.00 0.00 -0.16 10 1 -0.03 -0.22 0.25 0.03 -0.05 0.02 0.02 0.36 -0.18 11 1 0.16 0.22 -0.16 0.17 0.28 -0.26 -0.11 -0.21 0.12 12 1 0.03 0.22 -0.25 0.03 -0.05 0.02 0.02 0.36 -0.18 13 1 0.16 0.22 0.16 0.17 0.28 0.26 0.11 0.21 0.12 14 1 -0.03 -0.22 -0.25 0.03 -0.05 -0.02 -0.02 -0.36 -0.18 15 1 0.03 0.22 0.25 0.03 -0.05 -0.02 -0.02 -0.36 -0.18 16 1 -0.16 -0.22 -0.16 0.17 0.28 0.26 0.11 0.21 0.12 19 20 21 AG AG BG Frequencies -- 1164.7358 1221.9204 1247.1599 Red. masses -- 1.2575 1.1707 1.2331 Frc consts -- 1.0051 1.0299 1.1300 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9790 12.5397 7.7049 Depolar (P) -- 0.6640 0.0862 0.7500 Depolar (U) -- 0.7981 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.06 0.04 0.02 -0.03 0.00 0.07 -0.01 2 6 0.03 -0.04 0.00 -0.04 0.01 0.00 0.00 0.00 -0.02 3 6 -0.01 0.03 -0.06 0.04 0.02 0.03 0.00 -0.07 -0.01 4 6 0.01 -0.03 0.06 -0.04 -0.02 -0.03 0.00 0.07 0.01 5 6 -0.03 0.04 0.00 0.04 -0.01 0.00 0.00 0.00 0.02 6 6 0.01 -0.03 -0.06 -0.04 -0.02 0.03 0.00 -0.07 0.01 7 1 -0.10 -0.39 0.20 0.02 0.03 -0.02 0.00 -0.36 0.06 8 1 0.01 0.20 0.00 0.00 -0.29 0.00 0.00 0.00 0.01 9 1 -0.01 -0.20 0.00 0.00 0.29 0.00 0.00 0.00 -0.01 10 1 0.03 0.16 -0.01 0.00 0.45 0.03 0.04 0.33 -0.05 11 1 0.10 0.39 -0.20 -0.02 -0.03 0.02 0.00 0.36 -0.06 12 1 -0.03 -0.16 0.01 0.00 -0.45 -0.03 -0.04 -0.33 0.05 13 1 -0.10 -0.39 -0.20 0.02 0.03 0.02 0.00 0.36 0.06 14 1 -0.03 -0.16 -0.01 0.00 -0.45 0.03 0.04 0.33 0.05 15 1 0.03 0.16 0.01 0.00 0.45 -0.03 -0.04 -0.33 -0.05 16 1 0.10 0.39 0.20 -0.02 -0.03 -0.02 0.00 -0.36 -0.06 22 23 24 BU AU AG Frequencies -- 1266.9671 1367.6197 1391.5431 Red. masses -- 1.3422 1.4601 1.8726 Frc consts -- 1.2694 1.6091 2.1364 IR Inten -- 6.2082 2.9433 0.0000 Raman Activ -- 0.0000 0.0000 23.8767 Depolar (P) -- 0.0000 0.2911 0.2106 Depolar (U) -- 0.0000 0.4510 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.04 0.05 -0.02 -0.05 0.08 0.00 -0.01 2 6 0.01 -0.03 0.00 0.00 0.00 0.10 -0.16 -0.03 0.00 3 6 -0.01 0.07 0.04 -0.05 0.02 -0.05 0.08 0.00 0.01 4 6 -0.01 0.07 0.04 -0.05 0.02 -0.05 -0.08 0.00 -0.01 5 6 0.01 -0.03 0.00 0.00 0.00 0.10 0.16 0.03 0.00 6 6 -0.01 0.07 -0.04 0.05 -0.02 -0.05 -0.08 0.00 0.01 7 1 0.07 -0.26 -0.03 0.05 0.13 -0.09 -0.09 -0.10 0.10 8 1 0.00 -0.03 0.00 0.00 0.00 0.52 -0.17 0.03 0.00 9 1 0.00 -0.03 0.00 0.00 0.00 0.52 0.17 -0.03 0.00 10 1 -0.04 -0.40 0.08 0.07 0.18 -0.19 -0.08 -0.18 0.39 11 1 0.07 -0.26 -0.03 0.05 0.13 -0.09 0.09 0.10 -0.10 12 1 -0.04 -0.40 0.08 0.07 0.18 -0.19 0.08 0.18 -0.39 13 1 0.07 -0.26 0.03 -0.05 -0.13 -0.09 -0.09 -0.10 -0.10 14 1 -0.04 -0.40 -0.08 -0.07 -0.18 -0.19 0.08 0.18 0.39 15 1 -0.04 -0.40 -0.08 -0.07 -0.18 -0.19 -0.08 -0.18 -0.39 16 1 0.07 -0.26 0.03 -0.05 -0.13 -0.09 0.09 0.10 0.10 25 26 27 BG BU AU Frequencies -- 1411.6817 1414.3565 1575.0507 Red. masses -- 1.3661 1.9626 1.4007 Frc consts -- 1.6041 2.3131 2.0474 IR Inten -- 0.0000 1.1701 4.9119 Raman Activ -- 26.1405 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.7293 Depolar (U) -- 0.8571 0.0000 0.8434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 2 6 0.00 0.00 -0.07 0.16 0.03 0.00 0.00 0.00 0.12 3 6 0.06 0.02 0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 4 6 -0.06 -0.02 -0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 5 6 0.00 0.00 0.07 0.16 0.03 0.00 0.00 0.00 0.12 6 6 0.06 0.02 -0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 7 1 -0.04 0.06 0.03 0.06 0.20 -0.09 0.24 0.06 -0.19 8 1 0.00 0.00 -0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 9 1 0.00 0.00 0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 10 1 0.06 0.06 -0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 11 1 0.04 -0.06 -0.03 0.06 0.20 -0.09 0.24 0.06 -0.19 12 1 -0.06 -0.06 0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 13 1 0.04 -0.06 0.03 0.06 0.20 0.09 -0.24 -0.06 -0.19 14 1 0.06 0.06 0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 15 1 -0.06 -0.06 -0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 16 1 -0.04 0.06 -0.03 0.06 0.20 0.09 -0.24 -0.06 -0.19 28 29 30 BG AU BU Frequencies -- 1605.8094 1677.5610 1679.3567 Red. masses -- 1.2445 1.4314 1.2229 Frc consts -- 1.8908 2.3734 2.0320 IR Inten -- 0.0000 0.1972 11.5606 Raman Activ -- 18.3266 0.0000 0.0000 Depolar (P) -- 0.7500 0.7490 0.0000 Depolar (U) -- 0.8571 0.8565 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.02 0.02 0.07 0.04 0.00 -0.06 2 6 0.00 0.00 -0.10 0.00 0.00 -0.09 -0.02 -0.02 0.00 3 6 -0.02 0.01 0.00 0.02 -0.02 0.07 0.04 0.00 0.06 4 6 0.02 -0.01 0.00 0.02 -0.02 0.07 0.04 0.00 0.06 5 6 0.00 0.00 0.10 0.00 0.00 -0.09 -0.02 -0.02 0.00 6 6 -0.02 0.01 0.00 -0.02 0.02 0.07 0.04 0.00 -0.06 7 1 -0.30 0.01 0.19 0.28 -0.08 -0.08 -0.33 0.01 0.15 8 1 0.00 0.00 0.30 0.00 0.00 0.21 -0.03 0.00 0.00 9 1 0.00 0.00 -0.30 0.00 0.00 0.21 -0.03 0.00 0.00 10 1 -0.04 -0.08 -0.26 -0.06 -0.09 -0.34 0.06 0.06 0.33 11 1 0.30 -0.01 -0.19 0.28 -0.08 -0.08 -0.33 0.01 0.15 12 1 0.04 0.08 0.26 -0.06 -0.09 -0.34 0.06 0.06 0.33 13 1 0.30 -0.01 0.19 -0.28 0.08 -0.08 -0.33 0.01 -0.15 14 1 -0.04 -0.08 0.26 0.06 0.09 -0.34 0.06 0.06 -0.33 15 1 0.04 0.08 -0.26 0.06 0.09 -0.34 0.06 0.06 -0.33 16 1 -0.30 0.01 -0.19 -0.28 0.08 -0.08 -0.33 0.01 -0.15 31 32 33 AG BG BU Frequencies -- 1680.5800 1731.7577 3299.3177 Red. masses -- 1.2184 2.5128 1.0604 Frc consts -- 2.0274 4.4400 6.8011 IR Inten -- 0.0000 0.0000 19.0403 Raman Activ -- 18.7209 3.3494 0.0000 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.06 -0.04 -0.01 0.11 0.01 -0.01 -0.03 2 6 -0.02 -0.01 0.00 0.00 0.00 -0.20 0.02 0.00 0.00 3 6 0.04 0.00 0.06 0.04 0.01 0.11 0.01 -0.01 0.03 4 6 -0.04 0.00 -0.06 -0.04 -0.01 -0.11 0.01 -0.01 0.03 5 6 0.02 0.01 0.00 0.00 0.00 0.20 0.02 0.00 0.00 6 6 -0.04 0.00 0.06 0.04 0.01 -0.11 0.01 -0.01 -0.03 7 1 -0.33 0.03 0.15 0.22 -0.03 -0.02 0.19 0.06 0.32 8 1 -0.03 -0.01 0.00 0.00 0.00 0.34 -0.28 -0.04 0.00 9 1 0.03 0.01 0.00 0.00 0.00 -0.34 -0.28 -0.04 0.00 10 1 -0.06 -0.06 -0.32 0.07 0.02 0.32 -0.26 0.02 0.01 11 1 0.33 -0.03 -0.15 -0.22 0.03 0.02 0.19 0.06 0.32 12 1 0.06 0.06 0.32 -0.07 -0.02 -0.32 -0.26 0.02 0.01 13 1 -0.33 0.03 -0.15 -0.22 0.03 -0.02 0.19 0.06 -0.32 14 1 0.06 0.06 -0.32 0.07 0.02 -0.32 -0.26 0.02 -0.01 15 1 -0.06 -0.06 0.32 -0.07 -0.02 0.32 -0.26 0.02 -0.01 16 1 0.33 -0.03 0.15 0.22 -0.03 0.02 0.19 0.06 -0.32 34 35 36 BG AG AU Frequencies -- 3299.8002 3304.1013 3306.1497 Red. masses -- 1.0588 1.0634 1.0571 Frc consts -- 6.7929 6.8400 6.8077 IR Inten -- 0.0000 0.0000 42.0503 Raman Activ -- 48.6387 148.7591 0.0000 Depolar (P) -- 0.7500 0.2694 0.1502 Depolar (U) -- 0.8571 0.4244 0.2612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.03 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.03 0.01 -0.01 0.03 -0.01 0.01 -0.03 4 6 -0.01 0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.03 5 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.03 -0.01 0.01 0.03 0.01 -0.01 -0.03 7 1 -0.19 -0.06 -0.32 0.17 0.06 0.29 0.18 0.06 0.31 8 1 0.00 0.00 0.00 -0.38 -0.05 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.38 0.05 0.00 0.00 0.00 0.00 10 1 -0.32 0.03 0.01 0.23 -0.02 -0.01 -0.34 0.03 0.01 11 1 0.19 0.06 0.32 -0.17 -0.06 -0.29 0.18 0.06 0.31 12 1 0.32 -0.03 -0.01 -0.23 0.02 0.01 -0.34 0.03 0.01 13 1 0.19 0.06 -0.32 0.17 0.06 -0.29 -0.18 -0.06 0.31 14 1 -0.32 0.03 -0.01 -0.23 0.02 -0.01 0.34 -0.03 0.01 15 1 0.32 -0.03 0.01 0.23 -0.02 0.01 0.34 -0.03 0.01 16 1 -0.19 -0.06 0.32 -0.17 -0.06 0.29 -0.18 -0.06 0.31 37 38 39 BU AG AU Frequencies -- 3316.9457 3319.5279 3372.6816 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0509 7.0350 7.4702 IR Inten -- 26.5771 0.0000 6.2482 Raman Activ -- 0.0000 320.2083 0.0000 Depolar (P) -- 0.7500 0.1413 0.7483 Depolar (U) -- 0.8571 0.2476 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.00 -0.02 2 6 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 0.02 0.00 0.01 0.04 0.00 -0.02 4 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 -0.02 5 6 -0.05 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.00 -0.02 7 1 0.04 0.01 0.07 0.07 0.02 0.12 0.16 0.06 0.29 8 1 0.62 0.08 0.00 0.56 0.07 0.00 0.00 0.00 0.00 9 1 0.62 0.08 0.00 -0.56 -0.07 0.00 0.00 0.00 0.00 10 1 -0.22 0.02 0.01 0.26 -0.02 -0.01 0.36 -0.04 -0.03 11 1 0.04 0.01 0.07 -0.07 -0.02 -0.12 0.16 0.06 0.29 12 1 -0.22 0.02 0.01 -0.26 0.02 0.01 0.36 -0.04 -0.03 13 1 0.04 0.01 -0.07 0.07 0.02 -0.12 -0.16 -0.06 0.29 14 1 -0.22 0.02 -0.01 -0.26 0.02 -0.01 -0.36 0.04 -0.03 15 1 -0.22 0.02 -0.01 0.26 -0.02 0.01 -0.36 0.04 -0.03 16 1 0.04 0.01 -0.07 -0.07 -0.02 0.12 -0.16 -0.06 0.29 40 41 42 AG BG BU Frequencies -- 3378.3073 3378.6540 3383.1660 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4948 7.4897 7.5004 IR Inten -- 0.0000 0.0000 43.2320 Raman Activ -- 124.9512 93.1617 0.0000 Depolar (P) -- 0.6431 0.7500 0.7500 Depolar (U) -- 0.7828 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 4 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 7 1 -0.16 -0.06 -0.28 -0.15 -0.06 -0.28 -0.15 -0.05 -0.27 8 1 -0.17 -0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 9 1 0.17 0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 10 1 0.35 -0.03 -0.03 0.38 -0.04 -0.03 -0.37 0.04 0.03 11 1 0.16 0.06 0.28 0.15 0.06 0.28 -0.15 -0.05 -0.27 12 1 -0.35 0.03 0.03 -0.38 0.04 0.03 -0.37 0.04 0.03 13 1 -0.16 -0.06 0.28 0.15 0.06 -0.28 -0.15 -0.05 0.27 14 1 -0.35 0.03 -0.03 0.38 -0.04 0.03 -0.37 0.04 -0.03 15 1 0.35 -0.03 0.03 -0.38 0.04 -0.03 -0.37 0.04 -0.03 16 1 0.16 0.06 -0.28 -0.15 -0.06 0.28 -0.15 -0.05 0.27 ------------------- - 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 -- 393.14975 447.47438 730.22891 X 0.24079 0.00000 0.97058 Y 0.97058 0.00000 -0.24079 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22031 0.19356 0.11861 Rotational constants (GHZ): 4.59047 4.03317 2.47147 1 imaginary frequencies ignored. Zero-point vibrational energy 400699.8 (Joules/Mol) 95.76955 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.69 569.51 603.03 607.35 715.33 (Kelvin) 759.84 827.09 1260.52 1261.25 1301.93 1308.70 1466.30 1563.90 1578.41 1593.19 1633.32 1636.20 1675.79 1758.07 1794.38 1822.88 1967.70 2002.12 2031.09 2034.94 2266.14 2310.40 2413.63 2416.22 2417.98 2491.61 4746.98 4747.67 4753.86 4756.81 4772.34 4776.05 4852.53 4860.62 4861.12 4867.62 Zero-point correction= 0.152618 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158922 Thermal correction to Gibbs Free Energy= 0.124767 Sum of electronic and zero-point Energies= -231.466704 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.494555 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.850 71.885 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.355 14.889 7.778 Vibration 1 0.642 1.826 2.046 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.408500D-57 -57.388807 -132.142613 Total V=0 0.646658D+13 12.810675 29.497668 Vib (Bot) 0.217864D-69 -69.661814 -160.402254 Vib (Bot) 1 0.947323D+00 -0.023502 -0.054116 Vib (Bot) 2 0.451656D+00 -0.345192 -0.794833 Vib (Bot) 3 0.419222D+00 -0.377556 -0.869356 Vib (Bot) 4 0.415283D+00 -0.381656 -0.878796 Vib (Bot) 5 0.331397D+00 -0.479651 -1.104437 Vib (Bot) 6 0.303361D+00 -0.518041 -1.192833 Vib (Bot) 7 0.266445D+00 -0.574393 -1.322588 Vib (V=0) 0.344880D+01 0.537668 1.238027 Vib (V=0) 1 0.157118D+01 0.196225 0.451825 Vib (V=0) 2 0.117379D+01 0.069591 0.160238 Vib (V=0) 3 0.115249D+01 0.061638 0.141927 Vib (V=0) 4 0.114997D+01 0.060686 0.139735 Vib (V=0) 5 0.109985D+01 0.041335 0.095177 Vib (V=0) 6 0.108483D+01 0.035362 0.081424 Vib (V=0) 7 0.106656D+01 0.027986 0.064441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641518D+05 4.807209 11.069008 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018598 0.000035899 0.000107613 2 6 -0.000048378 0.000008402 -0.000010120 3 6 0.000022380 0.000006658 -0.000112561 4 6 -0.000022380 -0.000006658 0.000112561 5 6 0.000048378 -0.000008402 0.000010120 6 6 0.000018598 -0.000035899 -0.000107613 7 1 0.000010058 0.000011741 0.000000573 8 1 -0.000001178 -0.000010652 0.000001196 9 1 0.000001178 0.000010652 -0.000001196 10 1 -0.000002428 0.000025874 0.000025530 11 1 -0.000010058 -0.000011741 -0.000000573 12 1 0.000002428 -0.000025874 -0.000025530 13 1 0.000010150 0.000011675 0.000000078 14 1 -0.000007979 -0.000018448 0.000030384 15 1 0.000007979 0.000018448 -0.000030384 16 1 -0.000010150 -0.000011675 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112561 RMS 0.000036625 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056718 RMS 0.000016906 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 --- -0.27730 0.00750 0.00888 0.01580 0.01603 Eigenvalues --- 0.01702 0.02538 0.02690 0.02833 0.02949 Eigenvalues --- 0.03102 0.03642 0.03928 0.04882 0.05159 Eigenvalues --- 0.05727 0.07218 0.07921 0.08186 0.08290 Eigenvalues --- 0.08513 0.08845 0.09571 0.14239 0.14938 Eigenvalues --- 0.15544 0.16610 0.29216 0.38967 0.39054 Eigenvalues --- 0.39062 0.39126 0.39261 0.39443 0.39649 Eigenvalues --- 0.39763 0.39764 0.39921 0.46481 0.47672 Eigenvalues --- 0.53257 0.59807 Eigenvectors required to have negative eigenvalues: A25 A10 A16 A1 R5 1 0.25434 0.25434 -0.25434 -0.25434 0.24270 R13 R1 R10 A29 A11 1 0.24270 -0.24270 -0.24270 -0.15545 -0.15545 Angle between quadratic step and forces= 52.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028859 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62547 -0.00006 0.00000 -0.00013 -0.00013 2.62534 R2 5.94680 -0.00003 0.00000 -0.00047 -0.00047 5.94634 R3 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R4 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R5 2.62547 -0.00006 0.00000 -0.00013 -0.00013 2.62534 R6 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R7 5.94680 -0.00003 0.00000 -0.00047 -0.00047 5.94634 R8 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 2.62547 -0.00006 0.00000 -0.00013 -0.00013 2.62534 R11 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R12 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R13 2.62547 -0.00006 0.00000 -0.00013 -0.00013 2.62534 R14 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R15 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R16 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 A1 1.00774 0.00001 0.00000 0.00004 0.00004 1.00778 A2 2.07727 -0.00001 0.00000 -0.00019 -0.00019 2.07708 A3 2.07449 0.00002 0.00000 0.00026 0.00026 2.07474 A4 2.45464 -0.00002 0.00000 -0.00031 -0.00031 2.45433 A5 1.69383 0.00002 0.00000 0.00054 0.00054 1.69437 A6 1.98669 -0.00001 0.00000 -0.00018 -0.00018 1.98651 A7 2.10309 0.00001 0.00000 0.00006 0.00006 2.10314 A8 2.06289 -0.00001 0.00000 -0.00006 -0.00006 2.06283 A9 2.06289 -0.00001 0.00000 -0.00006 -0.00006 2.06283 A10 1.00774 0.00001 0.00000 0.00004 0.00004 1.00778 A11 2.07727 -0.00001 0.00000 -0.00019 -0.00019 2.07708 A12 2.07449 0.00002 0.00000 0.00026 0.00026 2.07474 A13 2.45464 -0.00002 0.00000 -0.00031 -0.00031 2.45433 A14 1.69383 0.00002 0.00000 0.00054 0.00054 1.69437 A15 1.98669 -0.00001 0.00000 -0.00018 -0.00018 1.98651 A16 1.00774 0.00001 0.00000 0.00004 0.00004 1.00778 A17 1.69383 0.00002 0.00000 0.00054 0.00054 1.69437 A18 2.45464 -0.00002 0.00000 -0.00031 -0.00031 2.45433 A19 2.07449 0.00002 0.00000 0.00026 0.00026 2.07474 A20 2.07727 -0.00001 0.00000 -0.00019 -0.00019 2.07708 A21 1.98669 -0.00001 0.00000 -0.00018 -0.00018 1.98651 A22 2.10309 0.00001 0.00000 0.00006 0.00006 2.10314 A23 2.06289 -0.00001 0.00000 -0.00006 -0.00006 2.06283 A24 2.06289 -0.00001 0.00000 -0.00006 -0.00006 2.06283 A25 1.00774 0.00001 0.00000 0.00004 0.00004 1.00778 A26 1.69383 0.00002 0.00000 0.00054 0.00054 1.69437 A27 2.45464 -0.00002 0.00000 -0.00031 -0.00031 2.45433 A28 2.07449 0.00002 0.00000 0.00026 0.00026 2.07474 A29 2.07727 -0.00001 0.00000 -0.00019 -0.00019 2.07708 A30 1.98669 -0.00001 0.00000 -0.00018 -0.00018 1.98651 D1 0.76338 0.00001 0.00000 -0.00022 -0.00022 0.76316 D2 -2.02398 0.00001 0.00000 0.00002 0.00002 -2.02396 D3 3.10319 -0.00001 0.00000 -0.00051 -0.00051 3.10268 D4 0.31584 -0.00001 0.00000 -0.00028 -0.00028 0.31556 D5 -0.62425 -0.00002 0.00000 -0.00078 -0.00078 -0.62503 D6 2.87158 -0.00002 0.00000 -0.00055 -0.00055 2.87103 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05059 0.00000 0.00000 0.00005 0.00005 1.05064 D9 -1.43539 0.00000 0.00000 -0.00013 -0.00013 -1.43552 D10 1.43539 0.00000 0.00000 0.00013 0.00013 1.43552 D11 -0.65561 0.00000 0.00000 0.00018 0.00018 -0.65543 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05059 0.00000 0.00000 -0.00005 -0.00005 -1.05064 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65561 0.00000 0.00000 -0.00018 -0.00018 0.65543 D16 -0.76338 -0.00001 0.00000 0.00022 0.00022 -0.76316 D17 -3.10319 0.00001 0.00000 0.00051 0.00051 -3.10268 D18 0.62425 0.00002 0.00000 0.00078 0.00078 0.62503 D19 2.02398 -0.00001 0.00000 -0.00002 -0.00002 2.02396 D20 -0.31584 0.00001 0.00000 0.00028 0.00028 -0.31556 D21 -2.87158 0.00002 0.00000 0.00055 0.00055 -2.87103 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.05059 0.00000 0.00000 -0.00005 -0.00005 -1.05064 D24 1.43539 0.00000 0.00000 0.00013 0.00013 1.43552 D25 -1.43539 0.00000 0.00000 -0.00013 -0.00013 -1.43552 D26 0.65561 0.00000 0.00000 -0.00018 -0.00018 0.65543 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05059 0.00000 0.00000 0.00005 0.00005 1.05064 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.65561 0.00000 0.00000 0.00018 0.00018 -0.65543 D31 0.76338 0.00001 0.00000 -0.00022 -0.00022 0.76316 D32 -2.02398 0.00001 0.00000 0.00002 0.00002 -2.02396 D33 -0.62425 -0.00002 0.00000 -0.00078 -0.00078 -0.62503 D34 2.87158 -0.00002 0.00000 -0.00055 -0.00055 2.87103 D35 3.10319 -0.00001 0.00000 -0.00051 -0.00051 3.10268 D36 0.31584 -0.00001 0.00000 -0.00028 -0.00028 0.31556 D37 -0.76338 -0.00001 0.00000 0.00022 0.00022 -0.76316 D38 0.62425 0.00002 0.00000 0.00078 0.00078 0.62503 D39 -3.10319 0.00001 0.00000 0.00051 0.00051 -3.10268 D40 2.02398 -0.00001 0.00000 -0.00002 -0.00002 2.02396 D41 -2.87158 0.00002 0.00000 0.00055 0.00055 -2.87103 D42 -0.31584 0.00001 0.00000 0.00028 0.00028 -0.31556 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.356241D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = -0.0001 ! ! R2 R(1,6) 3.1469 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0758 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1469 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7395 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0187 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8593 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6404 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0496 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8292 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.498 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.195 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.195 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7395 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0187 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8593 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6404 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0496 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8292 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7395 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0496 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6404 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8593 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0187 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8292 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.498 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.195 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.195 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7395 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0496 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6404 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8593 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0187 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8292 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7382 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9653 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7999 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0963 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.7668 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5296 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1943 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2418 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2418 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5639 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1943 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5639 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7382 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7999 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.7668 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9653 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0963 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5296 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1943 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2418 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2418 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5639 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1943 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5639 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7382 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9653 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.7668 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.5296 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7999 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0963 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7382 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.7668 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7999 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9653 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.5296 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RHF|3-21G|C6H10|XW6613|26-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-4.4125683529,0.4292576759,-0.8502389143|C,-4 .0541904198,0.2409537084,0.4788075181|C,-4.8502694866,0.7415929223,1.5 014883303|C,-4.1632231875,2.4226129509,-1.0685705472|C,-4.9593022543,2 .9232521648,-0.045889735|C,-4.6009243212,2.7349481973,1.2831566974|H,- 3.7604922834,0.0626836244,-1.6236379682|H,-3.026900699,0.0108576533,0. 7005649454|H,-5.9865919751,3.1533482199,-0.2676471623|H,-3.5598925815, 2.7554712581,1.5473590587|H,-5.2530003908,3.1015222488,2.0565557513|H, -5.4536000927,0.4087346151,-1.1144412756|H,-4.5319329873,0.6131691128, 2.5212407662|H,-5.9171855162,0.7395404009,1.3763598367|H,-3.096307158, 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 14:50:14 2015.